NPs Basic Information

Name
3β,5α,9α-trihydroxy-(22E,24R)-ergosta-7,22-dien-6-one
Molecular Formula C28H44O4
IUPAC Name*
17-(5,6-dimethylhept-3-en-2-yl)-3,5,9-trihydroxy-10,13-dimethyl-1,2,3,4,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-6-one
SMILES
CC(C)C(C)C=CC(C)C1CCC2C3=CC(=O)C4(O)CC(O)CCC4(C)C3(O)CCC21C
InChI
InChI=1S/C28H44O4/c1-17(2)18(3)7-8-19(4)21-9-10-22-23-15-24(30)28(32)16-20(29)11-12-26(28,6)27(23,31)14-13-25(21,22)5/h7-8,15,17-22,29,31-32H,9-14,16H2,1-6H3/b8-7+/t18-,19+,20-,21+,22-,25+,26+,27+,28-/m0/s1
InChIKey
GUERPVMWCQXYEU-IHEPTZRRSA-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: 444.66 ALogp: 4.8
HBD: 3 HBA: 4
Rotatable Bonds: 4 Lipinski's rule of five: Accepted
Polar Surface Area: 77.8 Aromatic Rings: 4
Heavy Atoms: 32 QED Weighted: 0.52

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.668 MDCK Permeability: 0.00001930
Pgp-inhibitor: 0.105 Pgp-substrate: 0.012
Human Intestinal Absorption (HIA): 0.029 20% Bioavailability (F20%): 0.002
30% Bioavailability (F30%): 0.014

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.993 Plasma Protein Binding (PPB): 97.98%
Volume Distribution (VD): 1.462 Fu: 2.65%

ADMET: Metabolism

CYP1A2-inhibitor: 0.011 CYP1A2-substrate: 0.878
CYP2C19-inhibitor: 0.051 CYP2C19-substrate: 0.936
CYP2C9-inhibitor: 0.124 CYP2C9-substrate: 0.064
CYP2D6-inhibitor: 0.003 CYP2D6-substrate: 0.051
CYP3A4-inhibitor: 0.841 CYP3A4-substrate: 0.955

ADMET: Excretion

Clearance (CL): 9.646 Half-life (T1/2): 0.045

ADMET: Toxicity

hERG Blockers: 0.011 Human Hepatotoxicity (H-HT): 0.016
Drug-inuced Liver Injury (DILI): 0.041 AMES Toxicity: 0.384
Rat Oral Acute Toxicity: 0.621 Maximum Recommended Daily Dose: 0.329
Skin Sensitization: 0.042 Carcinogencity: 0.145
Eye Corrosion: 0.003 Eye Irritation: 0.017
Respiratory Toxicity: 0.908
*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
ENC004864 1.000 D0G8OC 0.469
ENC005610 1.000 D06JPB 0.456
ENC003053 1.000 D0G5CF 0.448
ENC006032 0.613 D0N1TP 0.366
ENC004757 0.589 D01QUS 0.331
ENC004804 0.589 D08SVH 0.323
ENC001984 0.589 D0Y7LD 0.320
ENC005438 0.589 D0K5WS 0.302
ENC002324 0.573 D02ZGI 0.292
ENC004677 0.573 D0L2LS 0.291
*Note: the compound similarity was calculated by RDKIT.