Natural Product: ENC006032

NPs Basic Information

Download MOL File
Name
Ergosta-7,22-dien-5,9-epoxy-(22E,24R)-6-one-3-yl acetate
Molecular Formula C30H44O4
IUPAC Name*
[8-(5,6-dimethylhept-3-en-2-yl)-9,13-dimethyl-2-oxo-18-oxapentacyclo[10.5.1.01,13.04,12.05,9]octadec-3-en-16-yl]acetate
SMILES
CC(=O)OC1CCC2(C)C3(C1)OC21CCC2(C)C(CCC2C(C)C=CC(C)C(C)C)C1=CC3=O
InChI
InChI=1S/C30H44O4/c1-18(2)19(3)8-9-20(4)23-10-11-24-25-16-26(32)30-17-22(33-21(5)31)12-13-28(30,7)29(25,34-30)15-14-27(23,24)6/h8-9,16,18-20,22-24H,10-15,17H2,1-7H3/b9-8+/t19-,20+,22-,23+,24?,27+,28+,29+,30-/m0/s1
InChIKey
IMKFFAIHVGHKNV-YCAZLUJNSA-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: Steroid esters
          • Direct Parent: Steroid esters

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: 468.68 ALogp: 6.4
HBD: 0 HBA: 4
Rotatable Bonds: 5 Lipinski's rule of five: Rejected
Polar Surface Area: 52.6 Aromatic Rings: 6
Heavy Atoms: 34 QED Weighted: 0.346

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.737 MDCK Permeability: 0.00001910
Pgp-inhibitor: 0.942 Pgp-substrate: 0
Human Intestinal Absorption (HIA): 0.006 20% Bioavailability (F20%): 0.024
30% Bioavailability (F30%): 0.77

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.471 Plasma Protein Binding (PPB): 99.26%
Volume Distribution (VD): 1.594 Fu: 1.65%

ADMET: Metabolism

CYP1A2-inhibitor: 0.008 CYP1A2-substrate: 0.831
CYP2C19-inhibitor: 0.043 CYP2C19-substrate: 0.973
CYP2C9-inhibitor: 0.265 CYP2C9-substrate: 0.047
CYP2D6-inhibitor: 0.008 CYP2D6-substrate: 0.086
CYP3A4-inhibitor: 0.806 CYP3A4-substrate: 0.955

ADMET: Excretion

Clearance (CL): 12.223 Half-life (T1/2): 0.051

ADMET: Toxicity

hERG Blockers: 0.003 Human Hepatotoxicity (H-HT): 0.082
Drug-inuced Liver Injury (DILI): 0.423 AMES Toxicity: 0.733
Rat Oral Acute Toxicity: 0.863 Maximum Recommended Daily Dose: 0.084
Skin Sensitization: 0.026 Carcinogencity: 0.676
Eye Corrosion: 0.003 Eye Irritation: 0.017
Respiratory Toxicity: 0.943
*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
ENC003053 0.613 D0G8OC 0.407
ENC006035 0.613 D06JPB 0.395
ENC005610 0.613 D0G5CF 0.378
ENC004864 0.613 D0N1TP 0.296
ENC004677 0.519 D0I2SD 0.278
ENC002324 0.519 D0Y7LD 0.266
ENC002665 0.491 D01QUS 0.266
ENC006037 0.491 D07BSQ 0.266
ENC004906 0.483 D02CJX 0.263
ENC003120 0.483 D08SVH 0.259
*Note: the compound similarity was calculated by RDKIT.