Natural Product: ENC004999

NPs Basic Information

Download MOL File
Name
12β,15α,25,28-tetrahydroxyergosta-4,6,8(14),22-tetraen-3-one
Molecular Formula C28H40O5
IUPAC Name*
12,15-dihydroxy-17-[6-hydroxy-5-(hydroxymethyl)-6-methylhept-3-en-2-yl]-10,13-dimethyl-1,2,9,11,12,15,16,17-octahydrocyclopenta[a]phenanthren-3-one
SMILES
CC(C=CC(CO)C(C)(C)O)C1CC(O)C2=C3C=CC4=CC(=O)CCC4(C)C3CC(O)C21C
InChI
InChI=1S/C28H40O5/c1-16(6-7-18(15-29)26(2,3)33)21-13-23(31)25-20-9-8-17-12-19(30)10-11-27(17,4)22(20)14-24(32)28(21,25)5/h6-9,12,16,18,21-24,29,31-33H,10-11,13-15H2,1-5H3/b7-6+/t16-,18-,21-,22+,23+,24-,27+,28+/m1/s1
InChIKey
XJROYMDLDCJXJR-VPIWMDLGSA-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: 456.62 ALogp: 3.5
HBD: 4 HBA: 5
Rotatable Bonds: 5 Lipinski's rule of five: Accepted
Polar Surface Area: 98.0 Aromatic Rings: 4
Heavy Atoms: 33 QED Weighted: 0.464

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.786 MDCK Permeability: 0.00001940
Pgp-inhibitor: 0.978 Pgp-substrate: 0.091
Human Intestinal Absorption (HIA): 0.647 20% Bioavailability (F20%): 0.004
30% Bioavailability (F30%): 0.005

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.988 Plasma Protein Binding (PPB): 91.95%
Volume Distribution (VD): 1.21 Fu: 5.37%

ADMET: Metabolism

CYP1A2-inhibitor: 0.005 CYP1A2-substrate: 0.118
CYP2C19-inhibitor: 0.012 CYP2C19-substrate: 0.863
CYP2C9-inhibitor: 0.013 CYP2C9-substrate: 0.194
CYP2D6-inhibitor: 0.002 CYP2D6-substrate: 0.138
CYP3A4-inhibitor: 0.291 CYP3A4-substrate: 0.732

ADMET: Excretion

Clearance (CL): 6.982 Half-life (T1/2): 0.315

ADMET: Toxicity

hERG Blockers: 0.044 Human Hepatotoxicity (H-HT): 0.023
Drug-inuced Liver Injury (DILI): 0.042 AMES Toxicity: 0.017
Rat Oral Acute Toxicity: 0.25 Maximum Recommended Daily Dose: 0.93
Skin Sensitization: 0.111 Carcinogencity: 0.728
Eye Corrosion: 0.003 Eye Irritation: 0.008
Respiratory Toxicity: 0.871
*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
ENC004366 0.842 D0N1TP 0.326
ENC004997 0.824 D0F1UL 0.286
ENC004998 0.642 D0G5CF 0.286
ENC003739 0.527 D0T2PL 0.276
ENC003880 0.474 D05BTM 0.276
ENC003368 0.458 D01QUS 0.265
ENC004737 0.457 D0Y2YP 0.263
ENC004022 0.457 D03BLF 0.262
ENC001861 0.457 D0KR5B 0.260
ENC004834 0.437 D02ZGI 0.257
*Note: the compound similarity was calculated by RDKIT.