NPs Basic Information

Name
(3β,5a,8a,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-RPUXYPGISA-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

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: 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:

Similar NPs Similar Drugs
NPs ID NPs 2D Structure Similarity Score TTD ID Drug 2D Structure Similarity Score
ENC003604 1.000 D0G8OC 0.431
ENC005011 1.000 D06JPB 0.395
ENC002194 0.763 D0G5CF 0.388
ENC005817 0.763 D0Y7LD 0.341
ENC003750 0.644 D0N1TP 0.302
ENC001943 0.565 D01QUS 0.280
ENC001674 0.560 D0G3SH 0.264
ENC000765 0.516 D03ZTE 0.264
ENC001708 0.512 D0M4WA 0.263
ENC003072 0.496 D08SVH 0.263
*Note: the compound similarity was calculated by RDKIT.