Natural Product: ENC001721

NPs Basic Information

Download MOL File
Name
9(11)-Dehydroergosteryl benzoate
Molecular Formula C35H46O2
IUPAC Name*
[17-[(E)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,12,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate
SMILES
CC(C)C(C)/C=C/C(C)C1CCC2C1(CC=C3C2=CC=C4C3(CCC(C4)OC(=O)C5=CC=CC=C5)C)C
InChI
InChI=1S/C35H46O2/c1-23(2)24(3)12-13-25(4)30-16-17-31-29-15-14-27-22-28(37-33(36)26-10-8-7-9-11-26)18-20-34(27,5)32(29)19-21-35(30,31)6/h7-15,19,23-25,28,30-31H,16-18,20-22H2,1-6H3/b13-12+
InChIKey
QDPXAUKTOSGGPE-OUKQBFOZSA-N
Synonyms
9(11)-Dehydroergosteryl benzoate; (22E)-Ergosta-5,7,9(11),22-tetraen-3-yl benzoate #
CAS NA
PubChem CID 5366124
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Lipids and lipid-like mol
      • Class: Steroids and steroid deri
        • Subclass: Ergostane steroids
          • Direct Parent: Ergostane steroids

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: 498.7 ALogp: 9.1
HBD: 0 HBA: 2
Rotatable Bonds: 7 Lipinski's rule of five: Rejected
Polar Surface Area: 26.3 Aromatic Rings: 5
Heavy Atoms: 37 QED Weighted: 0.253

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.9 MDCK Permeability: 0.00000596
Pgp-inhibitor: 1 Pgp-substrate: 0.001
Human Intestinal Absorption (HIA): 0.02 20% Bioavailability (F20%): 0.698
30% Bioavailability (F30%): 0.597

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.002 Plasma Protein Binding (PPB): 101.52%
Volume Distribution (VD): 2.778 Fu: 1.66%

ADMET: Metabolism

CYP1A2-inhibitor: 0.043 CYP1A2-substrate: 0.249
CYP2C19-inhibitor: 0.334 CYP2C19-substrate: 0.961
CYP2C9-inhibitor: 0.128 CYP2C9-substrate: 0.463
CYP2D6-inhibitor: 0.264 CYP2D6-substrate: 0.355
CYP3A4-inhibitor: 0.545 CYP3A4-substrate: 0.916

ADMET: Excretion

Clearance (CL): 1.761 Half-life (T1/2): 0.019

ADMET: Toxicity

hERG Blockers: 0.105 Human Hepatotoxicity (H-HT): 0.21
Drug-inuced Liver Injury (DILI): 0.035 AMES Toxicity: 0.017
Rat Oral Acute Toxicity: 0.903 Maximum Recommended Daily Dose: 0.745
Skin Sensitization: 0.181 Carcinogencity: 0.136
Eye Corrosion: 0.003 Eye Irritation: 0.007
Respiratory Toxicity: 0.943
*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
ENC002400 0.695 D06JPB 0.363
ENC004739 0.484 D0G8OC 0.363
ENC006033 0.453 D0G5CF 0.348
ENC004738 0.449 D06CNP 0.299
ENC001092 0.449 D06CWH 0.277
ENC005258 0.449 D08MRN 0.272
ENC005707 0.449 D04XPW 0.267
ENC002665 0.438 D06PTA 0.267
ENC006032 0.417 D0S0AS 0.267
ENC004906 0.410 D0N1TP 0.265
*Note: the compound similarity was calculated by RDKIT.