Natural Product: ENC002786

NPs Basic Information

Download MOL File
Name
Aspergillusene A
Molecular Formula C15H22O2
IUPAC Name*
5-(hydroxymethyl)-2-[(E)-6-methylhept-2-en-2-yl]phenol
SMILES
CC(C)CC/C=C(\C)/C1=C(C=C(C=C1)CO)O
InChI
InChI=1S/C15H22O2/c1-11(2)5-4-6-12(3)14-8-7-13(10-16)9-15(14)17/h6-9,11,16-17H,4-5,10H2,1-3H3/b12-6+
InChIKey
NWPUHDAIOGMKFI-WUXMJOGZSA-N
Synonyms
Aspergillusene A; CHEBI:68218; (E)-5-(hydroxymethyl)-2-(6'-methylhept-2'-en-2'-yl)phenol; Aspergillusenes A; CHEMBL1812022; SCHEMBL11893489; DTXSID601189342; Q27136711; 5-(hydroxymethyl)-2-[(2E)-6-methylhept-2-en-2-yl]phenol; 4-[(1E)-1,5-Dimethyl-1-hexen-1-yl]-3-hydroxybenzenemethanol; 1313712-06-9
CAS 1313712-06-9
PubChem CID 53468690
ChEMBL ID CHEMBL1812022
*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: 234.33 ALogp: 4.1
HBD: 2 HBA: 2
Rotatable Bonds: 5 Lipinski's rule of five: Accepted
Polar Surface Area: 40.5 Aromatic Rings: 1
Heavy Atoms: 17 QED Weighted: 0.792

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.347 MDCK Permeability: 0.00002180
Pgp-inhibitor: 0.014 Pgp-substrate: 0.002
Human Intestinal Absorption (HIA): 0.003 20% Bioavailability (F20%): 0.067
30% Bioavailability (F30%): 0.188

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.971 Plasma Protein Binding (PPB): 92.76%
Volume Distribution (VD): 3.017 Fu: 12.13%

ADMET: Metabolism

CYP1A2-inhibitor: 0.887 CYP1A2-substrate: 0.859
CYP2C19-inhibitor: 0.813 CYP2C19-substrate: 0.328
CYP2C9-inhibitor: 0.764 CYP2C9-substrate: 0.92
CYP2D6-inhibitor: 0.8 CYP2D6-substrate: 0.538
CYP3A4-inhibitor: 0.392 CYP3A4-substrate: 0.323

ADMET: Excretion

Clearance (CL): 9.966 Half-life (T1/2): 0.669

ADMET: Toxicity

hERG Blockers: 0.015 Human Hepatotoxicity (H-HT): 0.047
Drug-inuced Liver Injury (DILI): 0.09 AMES Toxicity: 0.04
Rat Oral Acute Toxicity: 0.111 Maximum Recommended Daily Dose: 0.197
Skin Sensitization: 0.446 Carcinogencity: 0.046
Eye Corrosion: 0.008 Eye Irritation: 0.87
Respiratory Toxicity: 0.135
*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
ENC002943 0.614 D03LGG 0.321
ENC004196 0.565 D0U5CE 0.321
ENC004195 0.565 D06GIP 0.316
ENC002474 0.516 D0T7OW 0.310
ENC003717 0.455 D0U0OT 0.303
ENC004996 0.433 D02ZJI 0.300
ENC000804 0.413 D0K5CB 0.300
ENC004655 0.377 D08HVR 0.297
ENC002564 0.371 D0Y6KO 0.296
ENC004657 0.348 D01WJL 0.293
*Note: the compound similarity was calculated by RDKIT.