NPs Basic Information

Name
ergosta-5(6),7,22-triene-3β-ol
Molecular Formula C28H44O
IUPAC Name*
17-(5,6-dimethylhept-3-en-2-yl)-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
SMILES
CC(C)C(C)C=CC(C)C1CCC2C3=CC=C4CC(O)CCC4(C)C3CCC21C
InChI
InChI=1S/C28H44O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-10,18-20,22,24-26,29H,11-17H2,1-6H3/b8-7+/t19-,20+,22-,24?,25?,26?,27-,28+/m0/s1
InChIKey
DNVPQKQSNYMLRS-KQYMERMZSA-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: 396.66 ALogp: 7.3
HBD: 1 HBA: 1
Rotatable Bonds: 4 Lipinski's rule of five: Rejected
Polar Surface Area: 20.2 Aromatic Rings: 4
Heavy Atoms: 29 QED Weighted: 0.491

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.747 MDCK Permeability: 0.00000885
Pgp-inhibitor: 0.982 Pgp-substrate: 0.009
Human Intestinal Absorption (HIA): 0.006 20% Bioavailability (F20%): 0.006
30% Bioavailability (F30%): 0.511

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.62 Plasma Protein Binding (PPB): 99.84%
Volume Distribution (VD): 1.386 Fu: 1.63%

ADMET: Metabolism

CYP1A2-inhibitor: 0.041 CYP1A2-substrate: 0.501
CYP2C19-inhibitor: 0.052 CYP2C19-substrate: 0.971
CYP2C9-inhibitor: 0.121 CYP2C9-substrate: 0.084
CYP2D6-inhibitor: 0.014 CYP2D6-substrate: 0.29
CYP3A4-inhibitor: 0.255 CYP3A4-substrate: 0.919

ADMET: Excretion

Clearance (CL): 15.231 Half-life (T1/2): 0.028

ADMET: Toxicity

hERG Blockers: 0.013 Human Hepatotoxicity (H-HT): 0.01
Drug-inuced Liver Injury (DILI): 0.021 AMES Toxicity: 0.038
Rat Oral Acute Toxicity: 0.474 Maximum Recommended Daily Dose: 0.612
Skin Sensitization: 0.077 Carcinogencity: 0.066
Eye Corrosion: 0.003 Eye Irritation: 0.012
Respiratory Toxicity: 0.911
*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 0.553
D06JPB 0.509
D0G5CF 0.486
D0Y7LD 0.442
D0N1TP 0.385
D0B4RU 0.358
D01QUS 0.358
D0K5WS 0.339
D08SVH 0.339
D0K0EK 0.337
*Note: the compound similarity was calculated by RDKIT.