Natural Product: ENC001518

NPs Basic Information

Download MOL File
Name
Eugenitol
Molecular Formula C11H10O4
IUPAC Name*
5,7-dihydroxy-2,6-dimethylchromen-4-one
SMILES
CC1=CC(=O)C2=C(O1)C=C(C(=C2O)C)O
InChI
InChI=1S/C11H10O4/c1-5-3-8(13)10-9(15-5)4-7(12)6(2)11(10)14/h3-4,12,14H,1-2H3
InChIKey
HMAUJNAGOIPKDG-UHFFFAOYSA-N
Synonyms
EUGENITOL; 5,7-dihydroxy-2,6-dimethylchromen-4-one; 491-48-5; 5,7-dihydroxy-2,6-dimethylchromone; KBio2_001059; Spectrum_000579; SpecPlus_000031; Spectrum2_000749; Spectrum3_000183; Spectrum4_001500; Spectrum5_000239; 5,7-dihydroxy-2,6-dimethyl-4H-chromen-4-one; BSPBio_001705; KBioGR_002139; KBioSS_001059; DivK1c_006127; SPBio_000738; CHEMBL3039487; CHEBI:92806; KBio1_001071; KBio2_003627; KBio2_006195; KBio3_001205; DTXSID70407683; CCG-38991; SDCCGMLS-0066844.P001; NCGC00179070-01; 5,7-dihydroxy-2,6-dimethyl-1-benzopyran-4-one; BRD-K46068882-001-02-7; Q27164567
CAS 491-48-5
PubChem CID 5036604
ChEMBL ID CHEMBL3039487
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Organoheterocyclic compou
      • Class: Benzopyrans
        • Subclass: 1-benzopyrans
          • Direct Parent: Chromones

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: 206.19 ALogp: 2.1
HBD: 2 HBA: 4
Rotatable Bonds: 0 Lipinski's rule of five: Accepted
Polar Surface Area: 66.8 Aromatic Rings: 2
Heavy Atoms: 15 QED Weighted: 0.694

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.809 MDCK Permeability: 0.00001110
Pgp-inhibitor: 0.001 Pgp-substrate: 0.981
Human Intestinal Absorption (HIA): 0.014 20% Bioavailability (F20%): 0.094
30% Bioavailability (F30%): 0.838

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.016 Plasma Protein Binding (PPB): 91.65%
Volume Distribution (VD): 0.604 Fu: 11.64%

ADMET: Metabolism

CYP1A2-inhibitor: 0.968 CYP1A2-substrate: 0.955
CYP2C19-inhibitor: 0.17 CYP2C19-substrate: 0.214
CYP2C9-inhibitor: 0.357 CYP2C9-substrate: 0.831
CYP2D6-inhibitor: 0.282 CYP2D6-substrate: 0.584
CYP3A4-inhibitor: 0.123 CYP3A4-substrate: 0.233

ADMET: Excretion

Clearance (CL): 6.335 Half-life (T1/2): 0.771

ADMET: Toxicity

hERG Blockers: 0.017 Human Hepatotoxicity (H-HT): 0.058
Drug-inuced Liver Injury (DILI): 0.591 AMES Toxicity: 0.478
Rat Oral Acute Toxicity: 0.112 Maximum Recommended Daily Dose: 0.803
Skin Sensitization: 0.877 Carcinogencity: 0.104
Eye Corrosion: 0.057 Eye Irritation: 0.946
Respiratory Toxicity: 0.317
*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
ENC001495 0.694 D06GCK 0.380
ENC006031 0.694 D04AIT 0.342
ENC001622 0.667 D0FA2O 0.338
ENC004732 0.593 D0G4KG 0.329
ENC002207 0.593 D0K8KX 0.316
ENC001617 0.592 D0N0OU 0.269
ENC004786 0.577 D0Y7PG 0.253
ENC001940 0.569 D0O6KE 0.247
ENC001417 0.534 D07MGA 0.247
ENC003878 0.534 D0G5UB 0.235
*Note: the compound similarity was calculated by RDKIT.