Natural Product: ENC005015

NPs Basic Information

Download MOL File
Name
(3β,5α,8α,22E)-5,8-epidioxyergosta-6,22-dien-3-ol
Molecular Formula C28H44O3
IUPAC Name*
5-(5,6-dimethylhept-3-en-2-yl)-6,10-dimethyl-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadec-18-en-13-ol
SMILES
CC(C)C(C)C=CC(C)C1CCC2C1(C)CCC1C23C=CC2(CC(O)CCC12C)OO3
InChI
InChI=1S/C28H44O3/c1-18(2)19(3)7-8-20(4)22-9-10-23-25(22,5)13-12-24-26(6)14-11-21(29)17-27(26)15-16-28(23,24)31-30-27/h7-8,15-16,18-24,29H,9-14,17H2,1-6H3/b8-7+/t19-,20+,21-,22+,23?,24?,25+,26+,27?,28?/m0/s1
InChIKey
VXOZCESVZIRHCJ-ZFNUKUENSA-N
Synonyms
NA
CAS NA
PubChem CID NA
ChEMBL ID NA
*Note: the IUPAC Name was calculated by STOUT. Reference: PMID:33906675.
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: 428.66 ALogp: 6.5
HBD: 1 HBA: 3
Rotatable Bonds: 4 Lipinski's rule of five: Rejected
Polar Surface Area: 38.7 Aromatic Rings: 6
Heavy Atoms: 31 QED Weighted: 0.414

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.756 MDCK Permeability: 0.00002890
Pgp-inhibitor: 0.799 Pgp-substrate: 0.001
Human Intestinal Absorption (HIA): 0.006 20% Bioavailability (F20%): 0.004
30% Bioavailability (F30%): 0.355

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.374 Plasma Protein Binding (PPB): 98.86%
Volume Distribution (VD): 1.457 Fu: 1.53%

ADMET: Metabolism

CYP1A2-inhibitor: 0.021 CYP1A2-substrate: 0.89
CYP2C19-inhibitor: 0.072 CYP2C19-substrate: 0.965
CYP2C9-inhibitor: 0.214 CYP2C9-substrate: 0.067
CYP2D6-inhibitor: 0.042 CYP2D6-substrate: 0.561
CYP3A4-inhibitor: 0.816 CYP3A4-substrate: 0.923

ADMET: Excretion

Clearance (CL): 15.865 Half-life (T1/2): 0.021

ADMET: Toxicity

hERG Blockers: 0.048 Human Hepatotoxicity (H-HT): 0.076
Drug-inuced Liver Injury (DILI): 0.011 AMES Toxicity: 0.028
Rat Oral Acute Toxicity: 0.784 Maximum Recommended Daily Dose: 0.788
Skin Sensitization: 0.03 Carcinogencity: 0.074
Eye Corrosion: 0.003 Eye Irritation: 0.014
Respiratory Toxicity: 0.974
*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.