NPs Basic Information

Name
Levodopa
Molecular Formula C9H11NO4
IUPAC Name*
(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoic acid
SMILES
C1=CC(=C(C=C1C[C@@H](C(=O)O)N)O)O
InChI
InChI=1S/C9H11NO4/c10-6(9(13)14)3-5-1-2-7(11)8(12)4-5/h1-2,4,6,11-12H,3,10H2,(H,13,14)/t6-/m0/s1
InChIKey
WTDRDQBEARUVNC-LURJTMIESA-N
Synonyms
levodopa; L-dopa; 59-92-7; Dopar; 3,4-dihydroxy-L-phenylalanine; 3-Hydroxy-L-tyrosine; Bendopa; Larodopa; Levopa; 3,4-Dihydroxyphenylalanine; Brocadopa; Cidandopa; Insulamina; Maipedopa; Dopaidan; Dopalina; Dopasol; Eldopal; Eldopar; Pardopa; Prodopa; Syndopa; 3-(3,4-Dihydroxyphenyl)-L-alanine; (-)-Dopa; Dihydroxy-L-phenylalanine; Helfo-Dopa; Dopaflex; Deadopa; Dopal-fher; Doparkine; Dopaston; Dopastral; Eldopatec; Eurodopa; Doparl; Doprin; Veldopa; L-3,4-Dihydroxyphenylalanine; (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoic acid; Levedopa; Levodopum; L-o-Hydroxytyrosine; L-Tyrosine, 3-hydroxy-; Dopa; (-)-3-(3,4-Dihydroxyphenyl)-L-alanine; Ledopa; 3,4-Dihydroxyphenyl-L-alanine; Dopaston SE; beta-(3,4-Dihydroxyphenyl)-L-alanine; L-(o-Dihydroxyphenyl)alanine; L-(-)-Dopa; L-3-Hydroxytyrosine; L-beta-(3,4-Dihydroxyphenyl)alanine; Weldopa; Parda; L-Dihydroxyphenylalanine; L-3-(3,4-Dihydroxyphenyl)alanine; (S)-2-amino-3-(3,4-dihydroxyphenyl)propanoic acid; Ro 4-6316; beta-(3,4-Dihydroxyphenyl)alanine; Inbrija; CVT-301; alanine, 3-(3,4-dihydroxyphenyl)-, L-; dihydroxyphenylalanine; component of Sinemet; Dopar (TN); CHEBI:15765; beta-(3,4-Dihydroxyphenyl)-alpha-L-alanine; L-beta-(3,4-Dihydroxyphenyl)-alpha-alanine; Alanine, 3-(3,4-dihydroxyphenyl)-, (-)-; L(-)-Dopa; (-)-(3,4-Dihydroxyphenyl)alanine; NSC-118381; L-.beta.-(3,4-Dihydroxyphenyl)alanine; CHEMBL1009; .beta.-(3,4-Dihydroxyphenyl)-L-alanine; L-(3,4-Dihydroxyphenyl)alanine; NSC118381; .beta.-(3,4-Dihydroxyphenyl)alanine; CAS-59-92-7; Tyrosine, 3-hydroxy-; NCGC00016270-04; Biodopa; Cerepap; Laradopa; Sobiodopa; L-(3,4-Dihydroxyphenyl)-.alpha.-alanine; 46627O600J; MFCD00002598; V-1512; C9H11NO4; Helfo DOPA; 65170-01-6; beta-(3,4-Dihydroxyphenyl)-alpha-alanine; Atamet; Levodopum [INN-Latin]; BDBM50130192; L-O-Dihydroxyphenylalanine; L Dopa; L-3; CCRIS 3766; HSDB 3348; WLN: QVYZ1R CQ DQ; 3,4-Dihydroxyphenylalanine (VAN); SR-01000075384; EINECS 200-445-2; NSC 118381; L-3,4-Dihydrophenylalanine; Dopastone; Dopicar; Prolopa; (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate; UNII-46627O600J; Prestwick_185; Levodopa (Sinemet); L-DOPA; Levodopa; Madopa (Salt/Mix); Levodopa [USAN:USP:INN:BAN:JAN]; Spectrum_000454; 4-dihydroxyphenylalanine; LEVODOPA [HSDB]; LEVODOPA [USAN]; LEVODOPA [INN]; LEVODOPA [JAN]; Carbidopa EP Impurity A; LEVODOPA [MI]; LEVODOPA [VANDF]; Prestwick0_000017; Prestwick1_000017; Prestwick2_000017; Prestwick3_000017; Spectrum2_000496; Spectrum4_000539; Spectrum5_001899; Lopac-D-9628; Levodopa (JP15/USP); DSSTox_CID_3209; LEVODOPA [MART.]; bmse000322; Epitope ID:150927; LEVODOPA [USP-RS]; LEVODOPA [WHO-DD]; LEVODOPA [WHO-IP]; DOPA, L-; 3, 4-Dihydroxyphenylalanine; Alanine,4-dihydroxyphenyl)-; DSSTox_RID_76926; LEVODOPA [EMA EPAR]; DSSTox_GSID_23209; Lopac0_000454; SCHEMBL22655; BSPBio_000053; BSPBio_002354; KBioGR_001177; KBioSS_000934; L-4-5-Dihydroxyphenylalanine; MLS000028514; BIDD:GT0158; DivK1c_000452; SPECTRUM2300205; Levodopa (JP17/USP/INN); SPBio_000391; SPBio_001974; DHIVY COMPONENT LEVODOPA; DUOPA COMPONENT LEVODOPA; LEVODOPA [EP IMPURITY]; LEVODOPA [ORANGE BOOK]; BPBio1_000059; GTPL3639; LEVODOPA [EP MONOGRAPH]; RYTARY COMPONENT LEVODOPA; b-(3,4-Dihydroxyphenyl)alanine; DTXSID9023209; LEVODOPA [USP MONOGRAPH]; WLN: QVYZ1R CQ DQ -L; 3, 4-Dihydroxy-L-phenylalanine; BDBM60928; HMS501G14; KBio1_000452; KBio2_000934; KBio2_003502; KBio2_006070; PARCOPA COMPONENT LEVODOPA; STALEVO COMPONENT LEVODOPA; LEVODOPUM [WHO-IP LATIN]; Alanine,4-dihydroxyphenyl)-, L-; CARBILEV COMPONENT LEVODOPA; CORBILTA COMPONENT LEVODOPA; DOPASNAP COMPONENT LEVODOPA; IPX203 COMPONENT LEVODOPA; L-(3, 4-Dihydroxyphenyl)alanine; NINDS_000452; HMS1568C15; HMS1922J14; HMS2090O08; HMS2093N04; HMS2095C15; HMS2230B04; HMS3261K10; HMS3712C15; LEVODOPA COMPONENT OF DHIVY; LEVODOPA COMPONENT OF DUOPA; Pharmakon1600-02300205; ZINC895199; H-Phe{3,4-(OH)2}-OH; HY-N0304; IPX-203 COMPONENT LEVODOPA; LEVODOPA COMPONENT OF RYTARY; Levodopa;3,4-Dihydroxyphenylalanine; b-(3,4-Dihydroxyphenyl)-L-alanine; Inbrija (levodopa inhalation powder); LEVODOPA COMPONENT OF PARCOPA; LEVODOPA COMPONENT OF SINEMET; LEVODOPA COMPONENT OF STALEVO; Tox21_110338; Tox21_500454; CCG-39571; L-3-(3,4-dihydroxy-phenyl)alanine; L-3-(3,4-dihydroxyphenyl)-Alanine; NSC759573; PDSP1_001541; PDSP2_001525; s1726; Alanine, 3-(3,4-dihydroxyphenyl)-; Alanine,4-dihydroxyphenyl)-, (-)-; LEVODOPA COMPONENT OF CARBILEV; LEVODOPA COMPONENT OF CORBILTA; LEVODOPA COMPONENT OF DOPASNAP; AKOS010396267; b-(3,4-Dihydroxyphenyl)-a-L-alanine; L-b-(3,4-Dihydroxyphenyl)-a-alanine; .beta.-(3, 4-Dihydroxyphenyl)alanine; AC-8432; AM82124; CS-1945; DB01235; LP00454; NSC-759573; SDCCGMLS-0066924.P001; SDCCGSBI-0050439.P004; IDI1_000452; NCGC00015384-01; NCGC00016270-01; NCGC00016270-06; NCGC00016270-07; NCGC00016270-09; NCGC00016270-10; NCGC00016270-22; NCGC00093869-04; NCGC00261139-01; AS-13287; BP-12850; SMR000058312; SBI-0050439.P003; L-(3, 4-Dihydroxyphenyl)-.alpha.-alanine; D0600; D9628; EU-0100454; EN300-52637; 59L927; Alanine, 3-(3, 4-dihydroxyphenyl)-, (-)-; C00355; D 9628; D00059; D70595; 3,4-Dihydroxy-L-phenylalanine, >=98% (TLC); AB00052418-06; AB00052418-07; AB00052418_08; AB00052418_09; A832543; Q300989; (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoicacid; Q-201294; SR-01000075384-1; SR-01000075384-4; SR-01000075384-6; SR-01000075384-7; (S)-2-Amino-3-(3,4-dihydroxy-phenyl)-propionic acid; F0347-4695; Levodopa, British Pharmacopoeia (BP) Reference Standard; Levodopa, European Pharmacopoeia (EP) Reference Standard; Z756440064; (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoic acidL-dopa; 1E83F927-C221-46AA-B90A-81B33C5F3868; 3,4-Dihydroxy-L-phenylalanine, Vetec(TM) reagent grade, 98%; LEVODOPA COMPONENT OF LEVODOPA/CARBIDOPA/ENTACAPONE ORION; Levodopa, United States Pharmacopeia (USP) Reference Standard; LEVODOPA/CARBIDOPA/ENTACAPONE ORION COMPONENT LEVODOPA; 3,4-Dihydroxy-L-phenylalanine, certified reference material, TraceCERT(R); Levodopa, Pharmaceutical Secondary Standard; Certified Reference Material; 122769-74-8; L-Methyldopa ; (2S)-2-Amino-3-(3,4-dihydroxyphenyl)-2-methylpropanoic acid; 3-(3,4-Dihydroxyphenyl)-?-methyl-L-alanine; 3-Hydroxy-a-methyl-L-tyrosine
CAS 59-92-7
PubChem CID 6047
ChEMBL ID CHEMBL1009
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Organic acids and derivat
      • Class: Carboxylic acids and deri
        • Subclass: Amino acids, peptides, an
          • Direct Parent: Tyrosine and derivatives

ClassyFire Version 1.0
PMID:27867422

NPs Species Source

Endophyte ID Endophyte Name Family Genus Taxonomy ID GenBank ID Closest GenBank ID Reference
Endophyte ID Endophyte Name Family Genus Taxonomy ID GenBank ID Closest GenBank ID Reference

NPs Content

*Note: The vaules in Content Percentage are calculated by dividing the content value by the maximum content value in NP Content.
**Note: The units with different NP content, due to their incomparable values, are separated into different tables.

NPs Biological Activity

Bioactivity Name Target ID Target Name Target Type Target Organism Target Organism ID Potency of Bioactivity Activity Type Value Unit Endophyte ID Endophyte Name
Bioactivity Name Target ID Target Name Target Type Target Organism Target Organism ID Potency of Bioactivity Activity Type Value Unit Endophyte ID Endophyte Name

NPs Physi-Chem Properties

Molecular Weight: 197.19 ALogp: -2.7
HBD: 4 HBA: 5
Rotatable Bonds: 3 Lipinski's rule of five: Accepted
Polar Surface Area: 104.0 Aromatic Rings: 1
Heavy Atoms: 14 QED Weighted: 0.527

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.919 MDCK Permeability: 0.00074491
Pgp-inhibitor: 0 Pgp-substrate: 0.65
Human Intestinal Absorption (HIA): 0.017 20% Bioavailability (F20%): 0.003
30% Bioavailability (F30%): 0.003

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.094 Plasma Protein Binding (PPB): 33.21%
Volume Distribution (VD): 0.472 Fu: 74.20%

ADMET: Metabolism

CYP1A2-inhibitor: 0.028 CYP1A2-substrate: 0.043
CYP2C19-inhibitor: 0.056 CYP2C19-substrate: 0.052
CYP2C9-inhibitor: 0.024 CYP2C9-substrate: 0.322
CYP2D6-inhibitor: 0.02 CYP2D6-substrate: 0.226
CYP3A4-inhibitor: 0.048 CYP3A4-substrate: 0.035

ADMET: Excretion

Clearance (CL): 22.504 Half-life (T1/2): 0.905

ADMET: Toxicity

hERG Blockers: 0.034 Human Hepatotoxicity (H-HT): 0.298
Drug-inuced Liver Injury (DILI): 0.018 AMES Toxicity: 0.182
Rat Oral Acute Toxicity: 0.214 Maximum Recommended Daily Dose: 0.013
Skin Sensitization: 0.72 Carcinogencity: 0.116
Eye Corrosion: 0.007 Eye Irritation: 0.089
Respiratory Toxicity: 0.116
*Note: the ADMET properties was calculated by ADMETlab 2.0. Reference: PMID: 33893803.

Similar Compounds*

Compounds similar to EMNPD with top10 similarity:

Similar NPs Similar Drugs
NPs ID NPs 2D Structure Similarity Score TTD ID Drug 2D Structure Similarity Score
ENC000325 0.674 D08HVR 1.000
ENC000035 0.643 D0U0OT 0.711
ENC000129 0.565 D0BA6T 0.583
ENC000002 0.535 D01CRB 0.565
ENC002095 0.532 D0I3RO 0.551
ENC001440 0.469 D0P7JZ 0.549
ENC000130 0.458 D0T7OW 0.523
ENC000862 0.438 D0V9EN 0.469
ENC000097 0.435 D07MOX 0.468
ENC002584 0.426 D0R1CR 0.458
*Note: the compound similarity was calculated by RDKIT.