Natural Product: ENC001990

NPs Basic Information

Download MOL File
Name
Calvasterol A
Molecular Formula C28H38O3
IUPAC Name*
(10R,13R,14S,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-14-hydroxy-10,13-dimethyl-1,2,12,15,16,17-hexahydrocyclopenta[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=C3C2=CC(=O)C4=CC(=O)CC[C@]34C)C)O
InChI
InChI=1S/C28H38O3/c1-17(2)18(3)7-8-19(4)21-11-14-28(31)23-16-25(30)24-15-20(29)9-12-26(24,5)22(23)10-13-27(21,28)6/h7-8,10,15-19,21,31H,9,11-14H2,1-6H3/b8-7+/t18-,19+,21+,26+,27+,28+/m0/s1
InChIKey
JABICPUHELULCU-OCOXMEBRSA-N
Synonyms
Calvasterol A; 162857-85-4
CAS NA
PubChem CID 10251684
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: 422.6 ALogp: 4.5
HBD: 1 HBA: 3
Rotatable Bonds: 4 Lipinski's rule of five: Rejected
Polar Surface Area: 54.4 Aromatic Rings: 4
Heavy Atoms: 31 QED Weighted: 0.576

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.747 MDCK Permeability: 0.00002850
Pgp-inhibitor: 0.99 Pgp-substrate: 0.044
Human Intestinal Absorption (HIA): 0.007 20% Bioavailability (F20%): 0.006
30% Bioavailability (F30%): 0.003

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.737 Plasma Protein Binding (PPB): 87.41%
Volume Distribution (VD): 0.95 Fu: 3.02%

ADMET: Metabolism

CYP1A2-inhibitor: 0.024 CYP1A2-substrate: 0.253
CYP2C19-inhibitor: 0.06 CYP2C19-substrate: 0.694
CYP2C9-inhibitor: 0.244 CYP2C9-substrate: 0.02
CYP2D6-inhibitor: 0.024 CYP2D6-substrate: 0.004
CYP3A4-inhibitor: 0.874 CYP3A4-substrate: 0.948

ADMET: Excretion

Clearance (CL): 3.548 Half-life (T1/2): 0.177

ADMET: Toxicity

hERG Blockers: 0.182 Human Hepatotoxicity (H-HT): 0.372
Drug-inuced Liver Injury (DILI): 0.118 AMES Toxicity: 0.009
Rat Oral Acute Toxicity: 0.917 Maximum Recommended Daily Dose: 0.956
Skin Sensitization: 0.551 Carcinogencity: 0.722
Eye Corrosion: 0.004 Eye Irritation: 0.01
Respiratory Toxicity: 0.987
*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
ENC004905 0.663 D0G8OC 0.323
ENC002985 0.650 D06JPB 0.323
ENC002188 0.650 D0G5CF 0.317
ENC002480 0.527 D04GJN 0.310
ENC002984 0.523 D02CNR 0.309
ENC004615 0.496 D0I2SD 0.267
ENC004906 0.482 D0G8BV 0.265
ENC003120 0.482 D04ATM 0.264
ENC004737 0.477 D0Z1XD 0.261
ENC004022 0.477 D0IX6I 0.260
*Note: the compound similarity was calculated by RDKIT.