Natural Product: ENC000979

NPs Basic Information

Download MOL File
Name
Cyperine
Molecular Formula C15H16O4
IUPAC Name*
2-(3-hydroxy-5-methylphenoxy)-5-methoxy-3-methylphenol
SMILES
CC1=CC(=CC(=C1)OC2=C(C=C(C=C2C)OC)O)O
InChI
InChI=1S/C15H16O4/c1-9-4-11(16)7-13(5-9)19-15-10(2)6-12(18-3)8-14(15)17/h4-8,16-17H,1-3H3
InChIKey
KXXZLMLLYMPYJE-UHFFFAOYSA-N
Synonyms
Cyperine; 33716-82-4; 2-(3-hydroxy-5-methylphenoxy)-5-methoxy-3-methylphenol; CHEBI:4041; 3,5'-Dimethyl-5-methoxy-(2,3'-oxybisphenol); Cyperin; Cy[erom; Antibiotic LL-V125a; C09923; LL-V125a; CHEMBL487020; MEGxm0_000353; ACon0_001000; ACon1_001039; DTXSID10955330; Phenol, 2-(3-hydroxy-5-methylphenoxy)-5-methoxy-3-methyl-; ZINC899558; BS-1515; NCGC00169734-01; 2,3'-dihydroxy-4-methoxy-5',6-dimethyl diphenylether; BRD-K96563692-001-01-8; Q27106294; 2-(3-Hydroxy-5-methylphenoxy)-5-methoxy-3-methylphenol, 9CI; Cyperine; 2,3'-Dihydroxy-4-methoxy-5',6-dimethyl diphenyl ether; LL-V-125-a|or LL-VI-25a
CAS 33716-82-4
PubChem CID 182142
ChEMBL ID CHEMBL487020
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Benzenoids
      • Class: Benzene and substituted d
        • Subclass: Diphenylethers
          • Direct Parent: Diphenylethers

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: 260.28 ALogp: 3.4
HBD: 2 HBA: 4
Rotatable Bonds: 3 Lipinski's rule of five: Accepted
Polar Surface Area: 58.9 Aromatic Rings: 2
Heavy Atoms: 19 QED Weighted: 0.866

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.953 MDCK Permeability: 0.00001520
Pgp-inhibitor: 0.008 Pgp-substrate: 0.135
Human Intestinal Absorption (HIA): 0.005 20% Bioavailability (F20%): 0.959
30% Bioavailability (F30%): 0.424

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.044 Plasma Protein Binding (PPB): 99.11%
Volume Distribution (VD): 0.586 Fu: 1.49%

ADMET: Metabolism

CYP1A2-inhibitor: 0.971 CYP1A2-substrate: 0.918
CYP2C19-inhibitor: 0.784 CYP2C19-substrate: 0.203
CYP2C9-inhibitor: 0.518 CYP2C9-substrate: 0.93
CYP2D6-inhibitor: 0.868 CYP2D6-substrate: 0.917
CYP3A4-inhibitor: 0.524 CYP3A4-substrate: 0.348

ADMET: Excretion

Clearance (CL): 12.221 Half-life (T1/2): 0.856

ADMET: Toxicity

hERG Blockers: 0.064 Human Hepatotoxicity (H-HT): 0.085
Drug-inuced Liver Injury (DILI): 0.072 AMES Toxicity: 0.032
Rat Oral Acute Toxicity: 0.208 Maximum Recommended Daily Dose: 0.942
Skin Sensitization: 0.958 Carcinogencity: 0.112
Eye Corrosion: 0.246 Eye Irritation: 0.968
Respiratory Toxicity: 0.773
*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
ENC004643 0.754 D06GCK 0.315
ENC002944 0.677 D07MGA 0.299
ENC005122 0.656 D0S6JG 0.267
ENC005402 0.631 D01XNB 0.266
ENC005290 0.574 D0C6DT 0.266
ENC002445 0.571 D04AIT 0.264
ENC005289 0.571 D04UTT 0.262
ENC005291 0.548 D06RGG 0.261
ENC005123 0.536 D03TPR 0.261
ENC004152 0.533 D0B0AX 0.257
*Note: the compound similarity was calculated by RDKIT.