Natural Product: ENC003554

NPs Basic Information

Download MOL File
Name
(5alpha,6beta,15beta,22E)-6-ethoxy-5,15-dihydroxyergosta-7,22-dien-3-one
Molecular Formula C30H48O4
IUPAC Name*
(5R,6R,9S,10R,13R,14R,15R,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-6-ethoxy-5,15-dihydroxy-10,13-dimethyl-2,4,6,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
SMILES
CCO[C@@H]1C=C2[C@H](CC[C@]3([C@H]2[C@@H](C[C@@H]3[C@H](C)/C=C/[C@H](C)C(C)C)O)C)[C@@]4([C@@]1(CC(=O)CC4)O)C
InChI
InChI=1S/C30H48O4/c1-8-34-26-15-22-23(29(7)14-11-21(31)17-30(26,29)33)12-13-28(6)24(16-25(32)27(22)28)20(5)10-9-19(4)18(2)3/h9-10,15,18-20,23-27,32-33H,8,11-14,16-17H2,1-7H3/b10-9+/t19-,20+,23-,24+,25+,26+,27+,28+,29+,30-/m0/s1
InChIKey
FPESVMYWFTWXKH-BLMRKQJBSA-N
Synonyms
(5alpha,6beta,15beta,22e)-6-ethoxy -5,15-dihydroxyergosta-7,22-dien-3-one; (5alpha,6beta,15beta,22E)-6-ethoxy-5,15-dihydroxyergosta-7,22-dien-3-one
CAS NA
PubChem CID 137797617
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
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: 472.7 ALogp: 4.7
HBD: 2 HBA: 4
Rotatable Bonds: 6 Lipinski's rule of five: Accepted
Polar Surface Area: 66.8 Aromatic Rings: 4
Heavy Atoms: 34 QED Weighted: 0.476

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.799 MDCK Permeability: 0.00004360
Pgp-inhibitor: 0.738 Pgp-substrate: 0.854
Human Intestinal Absorption (HIA): 0.116 20% Bioavailability (F20%): 0.905
30% Bioavailability (F30%): 0.779

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.034 Plasma Protein Binding (PPB): 82.14%
Volume Distribution (VD): 1.132 Fu: 1.92%

ADMET: Metabolism

CYP1A2-inhibitor: 0.031 CYP1A2-substrate: 0.494
CYP2C19-inhibitor: 0.04 CYP2C19-substrate: 0.822
CYP2C9-inhibitor: 0.276 CYP2C9-substrate: 0.063
CYP2D6-inhibitor: 0.004 CYP2D6-substrate: 0.099
CYP3A4-inhibitor: 0.848 CYP3A4-substrate: 0.732

ADMET: Excretion

Clearance (CL): 1.859 Half-life (T1/2): 0.335

ADMET: Toxicity

hERG Blockers: 0.008 Human Hepatotoxicity (H-HT): 0.445
Drug-inuced Liver Injury (DILI): 0.609 AMES Toxicity: 0.012
Rat Oral Acute Toxicity: 0.814 Maximum Recommended Daily Dose: 0.561
Skin Sensitization: 0.03 Carcinogencity: 0.002
Eye Corrosion: 0.003 Eye Irritation: 0.022
Respiratory Toxicity: 0.88
*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
ENC004757 0.530 D0G5CF 0.381
ENC005438 0.530 D0G8OC 0.376
ENC001984 0.530 D06JPB 0.354
ENC004804 0.530 D0N1TP 0.299
ENC003121 0.483 D0Y7LD 0.296
ENC006034 0.483 D08SVH 0.279
ENC005016 0.479 D01QUS 0.268
ENC004735 0.458 D0X7XG 0.265
ENC001092 0.445 D0Q6NZ 0.254
ENC004738 0.445 D0KR5B 0.254
*Note: the compound similarity was calculated by RDKIT.