Natural Product: ENC003075

NPs Basic Information

Download MOL File
Name
(R,Z)-2-Methyl-6-(4-methylcyclohexa-1,4-dien-1-yl)hept-2-en-1-ol
Molecular Formula C15H24O
IUPAC Name*
(Z,6R)-2-methyl-6-(4-methylcyclohexa-1,4-dien-1-yl)hept-2-en-1-ol
SMILES
CC1=CCC(=CC1)[C@H](C)CC/C=C(/C)\CO
InChI
InChI=1S/C15H24O/c1-12-7-9-15(10-8-12)14(3)6-4-5-13(2)11-16/h5,7,10,14,16H,4,6,8-9,11H2,1-3H3/b13-5-/t14-/m1/s1
InChIKey
ZHWZEHFYKZGQFR-MECSIWFOSA-N
Synonyms
(Z)-beta-Curcumene-12-ol; (Z)-.beta.-Curcumen-12-ol; .beta.-(Z)-Curcumen-12-ol; (R,Z)-2-Methyl-6-(4-methylcyclohexa-1,4-dien-1-yl)hept-2-en-1-ol; 2-Hepten-1-ol, 2-methyl-6-(4-methyl-1,4-cyclohexadien-1-yl)-, (2Z,6R)-
CAS NA
PubChem CID 91710638
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Lipids and lipid-like mol
      • Class: Prenol lipids
        • Subclass: Sesquiterpenoids
          • Direct Parent: Sesquiterpenoids

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: 220.35 ALogp: 3.5
HBD: 1 HBA: 1
Rotatable Bonds: 5 Lipinski's rule of five: Accepted
Polar Surface Area: 20.2 Aromatic Rings: 1
Heavy Atoms: 16 QED Weighted: 0.669

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.486 MDCK Permeability: 0.00001930
Pgp-inhibitor: 0.084 Pgp-substrate: 0.001
Human Intestinal Absorption (HIA): 0.008 20% Bioavailability (F20%): 0.999
30% Bioavailability (F30%): 1

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.591 Plasma Protein Binding (PPB): 95.51%
Volume Distribution (VD): 3.376 Fu: 3.31%

ADMET: Metabolism

CYP1A2-inhibitor: 0.665 CYP1A2-substrate: 0.235
CYP2C19-inhibitor: 0.142 CYP2C19-substrate: 0.445
CYP2C9-inhibitor: 0.077 CYP2C9-substrate: 0.53
CYP2D6-inhibitor: 0.24 CYP2D6-substrate: 0.72
CYP3A4-inhibitor: 0.272 CYP3A4-substrate: 0.242

ADMET: Excretion

Clearance (CL): 9.647 Half-life (T1/2): 0.888

ADMET: Toxicity

hERG Blockers: 0.006 Human Hepatotoxicity (H-HT): 0.133
Drug-inuced Liver Injury (DILI): 0.187 AMES Toxicity: 0.004
Rat Oral Acute Toxicity: 0.014 Maximum Recommended Daily Dose: 0.643
Skin Sensitization: 0.914 Carcinogencity: 0.877
Eye Corrosion: 0.059 Eye Irritation: 0.955
Respiratory Toxicity: 0.087
*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
ENC000197 0.479 D0M1PQ 0.250
ENC002218 0.441 D03VFL 0.196
ENC002339 0.375 D0O1UZ 0.189
ENC005805 0.361 D05XQE 0.182
ENC001868 0.361 D0U5CE 0.180
ENC001869 0.361 D03LGG 0.180
ENC000804 0.338 D06GIP 0.177
ENC000796 0.328 D0S7WX 0.174
ENC001738 0.313 D00FSV 0.174
ENC002844 0.308 D06LYG 0.173
*Note: the compound similarity was calculated by RDKIT.