NPs Basic Information

Name
(22E, 24R)-ergosta-7,22-diene-3β,5α,6β-triol
Molecular Formula C28H46O3
IUPAC Name*
17-(5,6-dimethylhept-3-en-2-yl)-10,13-dimethyl-1,2,3,4,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,5,6-triol
SMILES
CC(C)C(C)C=CC(C)C1CCC2C3=CC(O)C4(O)CC(O)CCC4(C)C3CCC21C
InChI
InChI=1S/C28H46O3/c1-17(2)18(3)7-8-19(4)22-9-10-23-21-15-25(30)28(31)16-20(29)11-14-27(28,6)24(21)12-13-26(22,23)5/h7-8,15,17-20,22-25,29-31H,9-14,16H2,1-6H3/b8-7+/t18-,19+,20-,22+,23-,24-,25+,26+,27+,28-/m0/s1
InChIKey
ARXHRTZAVQOQEU-BRVLHLJYSA-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

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: 430.67 ALogp: 5.5
HBD: 3 HBA: 3
Rotatable Bonds: 4 Lipinski's rule of five: Rejected
Polar Surface Area: 60.7 Aromatic Rings: 4
Heavy Atoms: 31 QED Weighted: 0.502

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.683 MDCK Permeability: 0.00002240
Pgp-inhibitor: 0.019 Pgp-substrate: 0.019
Human Intestinal Absorption (HIA): 0.055 20% Bioavailability (F20%): 0.007
30% Bioavailability (F30%): 0.275

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.955 Plasma Protein Binding (PPB): 98.60%
Volume Distribution (VD): 1.197 Fu: 1.92%

ADMET: Metabolism

CYP1A2-inhibitor: 0.019 CYP1A2-substrate: 0.451
CYP2C19-inhibitor: 0.021 CYP2C19-substrate: 0.91
CYP2C9-inhibitor: 0.099 CYP2C9-substrate: 0.129
CYP2D6-inhibitor: 0.006 CYP2D6-substrate: 0.282
CYP3A4-inhibitor: 0.532 CYP3A4-substrate: 0.767

ADMET: Excretion

Clearance (CL): 17.759 Half-life (T1/2): 0.015

ADMET: Toxicity

hERG Blockers: 0.006 Human Hepatotoxicity (H-HT): 0.005
Drug-inuced Liver Injury (DILI): 0.021 AMES Toxicity: 0.035
Rat Oral Acute Toxicity: 0.512 Maximum Recommended Daily Dose: 0.217
Skin Sensitization: 0.009 Carcinogencity: 0.032
Eye Corrosion: 0.003 Eye Irritation: 0.007
Respiratory Toxicity: 0.904
*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
D0G8OC 0.491
D0G5CF 0.469
D06JPB 0.451
D0N1TP 0.383
D01QUS 0.369
D0Y7LD 0.369
D08SVH 0.339
D03ZTE 0.309
D0G3SH 0.309
D0M4WA 0.307
*Note: the compound similarity was calculated by RDKIT.