Natural Product: ENC004997

NPs Basic Information

Download MOL File
Name
28-acetoxy-12β,15α,25-trihydroxyergosta-4,6,8(14),22-tetraen-3-one
Molecular Formula C30H42O6
IUPAC Name*
[5-(12,15-dihydroxy-10,13-dimethyl-3-oxo-1,2,9,11,12,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl)-2-(2-hydroxypropan-2-yl)hex-3-enyl]acetate
SMILES
CC(=O)OCC(C=CC(C)C1CC(O)C2=C3C=CC4=CC(=O)CCC4(C)C3CC(O)C21C)C(C)(C)O
InChI
InChI=1S/C30H42O6/c1-17(7-8-20(28(3,4)35)16-36-18(2)31)23-14-25(33)27-22-10-9-19-13-21(32)11-12-29(19,5)24(22)15-26(34)30(23,27)6/h7-10,13,17,20,23-26,33-35H,11-12,14-16H2,1-6H3/b8-7+/t17-,20-,23-,24+,25+,26-,29+,30+/m1/s1
InChIKey
ZQWAPIPOQSYCJS-GKPPARAWSA-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: 498.66 ALogp: 4.1
HBD: 3 HBA: 6
Rotatable Bonds: 6 Lipinski's rule of five: Accepted
Polar Surface Area: 104.1 Aromatic Rings: 4
Heavy Atoms: 36 QED Weighted: 0.363

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.825 MDCK Permeability: 0.00002290
Pgp-inhibitor: 0.998 Pgp-substrate: 0.235
Human Intestinal Absorption (HIA): 0.853 20% Bioavailability (F20%): 0.805
30% Bioavailability (F30%): 0.285

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.983 Plasma Protein Binding (PPB): 91.20%
Volume Distribution (VD): 1.32 Fu: 8.25%

ADMET: Metabolism

CYP1A2-inhibitor: 0.005 CYP1A2-substrate: 0.089
CYP2C19-inhibitor: 0.016 CYP2C19-substrate: 0.843
CYP2C9-inhibitor: 0.027 CYP2C9-substrate: 0.142
CYP2D6-inhibitor: 0.003 CYP2D6-substrate: 0.159
CYP3A4-inhibitor: 0.481 CYP3A4-substrate: 0.71

ADMET: Excretion

Clearance (CL): 3.09 Half-life (T1/2): 0.304

ADMET: Toxicity

hERG Blockers: 0.116 Human Hepatotoxicity (H-HT): 0.025
Drug-inuced Liver Injury (DILI): 0.077 AMES Toxicity: 0.015
Rat Oral Acute Toxicity: 0.238 Maximum Recommended Daily Dose: 0.923
Skin Sensitization: 0.128 Carcinogencity: 0.641
Eye Corrosion: 0.003 Eye Irritation: 0.008
Respiratory Toxicity: 0.863
*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
ENC004999 0.824 D0F1UL 0.309
ENC004366 0.794 D0N1TP 0.307
ENC004998 0.542 D04SFH 0.279
ENC003739 0.504 D0W5LS 0.279
ENC003880 0.455 D0F7NQ 0.277
ENC003368 0.440 D0X4RS 0.275
ENC001861 0.439 D02CJX 0.274
ENC004022 0.439 D05BTM 0.270
ENC004737 0.439 D0G5CF 0.270
ENC004834 0.421 D04GJN 0.269
*Note: the compound similarity was calculated by RDKIT.