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

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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

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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:

*Note: the compound similarity was calculated by RDKIT.