Natural Product: ENC002985

NPs Basic Information

Download MOL File
Name
(14beta,22e)-9,14-Dihydroxyergosta-4,7,22-triene-3,6-dione
Molecular Formula C28H40O4
IUPAC Name*
(9S,10S,13R,14R,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-9,14-dihydroxy-10,13-dimethyl-2,11,12,15,16,17-hexahydro-1H-cyclopenta[a]phenanthrene-3,6-dione
SMILES
C[C@H](/C=C/[C@H](C)C(C)C)[C@H]1CC[C@]2([C@@]1(CC[C@]3(C2=CC(=O)C4=CC(=O)CC[C@@]43C)O)C)O
InChI
InChI=1S/C28H40O4/c1-17(2)18(3)7-8-19(4)21-10-12-27(31)24-16-23(30)22-15-20(29)9-11-25(22,5)28(24,32)14-13-26(21,27)6/h7-8,15-19,21,31-32H,9-14H2,1-6H3/b8-7+/t18-,19+,21+,25-,26+,27-,28+/m0/s1
InChIKey
PPPHAARYIMWGSU-KNUUDLMWSA-N
Synonyms
(14beta,22e)-9,14-dihydroxyergosta-4,7,22-triene-3,6-dione
CAS NA
PubChem CID 73427209
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: 440.6 ALogp: 3.6
HBD: 2 HBA: 4
Rotatable Bonds: 4 Lipinski's rule of five: Accepted
Polar Surface Area: 74.6 Aromatic Rings: 4
Heavy Atoms: 32 QED Weighted: 0.581

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.865 MDCK Permeability: 0.00002120
Pgp-inhibitor: 0.976 Pgp-substrate: 0.003
Human Intestinal Absorption (HIA): 0.01 20% Bioavailability (F20%): 0.131
30% Bioavailability (F30%): 0.056

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.131 Plasma Protein Binding (PPB): 89.78%
Volume Distribution (VD): 1.067 Fu: 2.57%

ADMET: Metabolism

CYP1A2-inhibitor: 0.046 CYP1A2-substrate: 0.952
CYP2C19-inhibitor: 0.335 CYP2C19-substrate: 0.859
CYP2C9-inhibitor: 0.306 CYP2C9-substrate: 0.037
CYP2D6-inhibitor: 0.014 CYP2D6-substrate: 0.028
CYP3A4-inhibitor: 0.787 CYP3A4-substrate: 0.958

ADMET: Excretion

Clearance (CL): 1.643 Half-life (T1/2): 0.146

ADMET: Toxicity

hERG Blockers: 0.026 Human Hepatotoxicity (H-HT): 0.608
Drug-inuced Liver Injury (DILI): 0.062 AMES Toxicity: 0.028
Rat Oral Acute Toxicity: 0.681 Maximum Recommended Daily Dose: 0.943
Skin Sensitization: 0.63 Carcinogencity: 0.658
Eye Corrosion: 0.003 Eye Irritation: 0.016
Respiratory Toxicity: 0.971
*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
ENC002188 1.000 D0G5CF 0.333
ENC004905 0.700 D0G8OC 0.328
ENC001990 0.650 D06JPB 0.328
ENC002984 0.570 D04GJN 0.328
ENC002480 0.532 D0L2LS 0.302
ENC004615 0.527 D0I2SD 0.283
ENC003120 0.487 D0R7JT 0.282
ENC004906 0.487 D0Z1XD 0.278
ENC006035 0.483 D0IX6I 0.276
ENC005610 0.483 D0G8BV 0.271
*Note: the compound similarity was calculated by RDKIT.