NPs Basic Information

Name
25,28-dihydroxyergosta-4,6,8(14),22-tetraen-3-one
Molecular Formula C28H40O3
IUPAC Name*
17-[6-hydroxy-5-(hydroxymethyl)-6-methylhept-3-en-2-yl]-10,13-dimethyl-1,2,9,11,12,15,16,17-octahydrocyclopenta[a]phenanthren-3-one
SMILES
CC(C=CC(CO)C(C)(C)O)C1CCC2=C3C=CC4=CC(=O)CCC4(C)C3CCC21C
InChI
InChI=1S/C28H40O3/c1-18(6-7-20(17-29)26(2,3)31)23-10-11-24-22-9-8-19-16-21(30)12-14-27(19,4)25(22)13-15-28(23,24)5/h6-9,16,18,20,23,25,29,31H,10-15,17H2,1-5H3/b7-6+/t18-,20-,23-,25+,27+,28-/m1/s1
InChIKey
UYQJQSVQOFZQRY-IVTDESACSA-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: Ergosterols and derivativ

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: 424.63 ALogp: 5.5
HBD: 2 HBA: 3
Rotatable Bonds: 5 Lipinski's rule of five: Accepted
Polar Surface Area: 57.5 Aromatic Rings: 4
Heavy Atoms: 31 QED Weighted: 0.554

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.76 MDCK Permeability: 0.00001840
Pgp-inhibitor: 0.998 Pgp-substrate: 0.001
Human Intestinal Absorption (HIA): 0.01 20% Bioavailability (F20%): 0.004
30% Bioavailability (F30%): 0.003

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.046 Plasma Protein Binding (PPB): 97.42%
Volume Distribution (VD): 1.067 Fu: 2.23%

ADMET: Metabolism

CYP1A2-inhibitor: 0.019 CYP1A2-substrate: 0.522
CYP2C19-inhibitor: 0.06 CYP2C19-substrate: 0.93
CYP2C9-inhibitor: 0.167 CYP2C9-substrate: 0.187
CYP2D6-inhibitor: 0.022 CYP2D6-substrate: 0.362
CYP3A4-inhibitor: 0.892 CYP3A4-substrate: 0.883

ADMET: Excretion

Clearance (CL): 5.62 Half-life (T1/2): 0.145

ADMET: Toxicity

hERG Blockers: 0.163 Human Hepatotoxicity (H-HT): 0.035
Drug-inuced Liver Injury (DILI): 0.06 AMES Toxicity: 0.01
Rat Oral Acute Toxicity: 0.17 Maximum Recommended Daily Dose: 0.892
Skin Sensitization: 0.27 Carcinogencity: 0.76
Eye Corrosion: 0.003 Eye Irritation: 0.009
Respiratory Toxicity: 0.866
*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.