Natural Product: ENC002188

NPs Basic Information

Download MOL File
Name
Calvasterol B
Molecular Formula C28H40O4
IUPAC Name*
(9S,10S,13R,14S,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-VWLVVCIOSA-N
Synonyms
Calvasterol B; (22e,24r)-9a,14a-dihydroxyergosta-4,7,22-trien-3,6-dione; 162857-86-5
CAS NA
PubChem CID 11743978
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: -4.775 MDCK Permeability: 0.00002050
Pgp-inhibitor: 0.951 Pgp-substrate: 0.009
Human Intestinal Absorption (HIA): 0.007 20% Bioavailability (F20%): 0.039
30% Bioavailability (F30%): 0.01

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.503 Plasma Protein Binding (PPB): 88.41%
Volume Distribution (VD): 1.029 Fu: 2.58%

ADMET: Metabolism

CYP1A2-inhibitor: 0.037 CYP1A2-substrate: 0.967
CYP2C19-inhibitor: 0.314 CYP2C19-substrate: 0.833
CYP2C9-inhibitor: 0.283 CYP2C9-substrate: 0.025
CYP2D6-inhibitor: 0.01 CYP2D6-substrate: 0.02
CYP3A4-inhibitor: 0.701 CYP3A4-substrate: 0.958

ADMET: Excretion

Clearance (CL): 2.329 Half-life (T1/2): 0.102

ADMET: Toxicity

hERG Blockers: 0.025 Human Hepatotoxicity (H-HT): 0.666
Drug-inuced Liver Injury (DILI): 0.056 AMES Toxicity: 0.021
Rat Oral Acute Toxicity: 0.654 Maximum Recommended Daily Dose: 0.953
Skin Sensitization: 0.607 Carcinogencity: 0.889
Eye Corrosion: 0.003 Eye Irritation: 0.015
Respiratory Toxicity: 0.983
*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
ENC002985 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
ENC004864 0.483 D0G8BV 0.271
*Note: the compound similarity was calculated by RDKIT.