Natural Product: ENC005965

NPs Basic Information

Download MOL File
Name
andrastin G
Molecular Formula C28H38O8
IUPAC Name*
methyl3-acetyloxy-10-formyl-11,15-dihydroxy-4,4,8,13,16-pentamethyl-12-methylidene-17-oxo-2,3,5,6,7,9,11-octahydro-1H-cyclopenta[a]phenanthrene-14-carboxylate
SMILES
C=C1C(O)C2C3(C=O)CCC(OC(C)=O)C(C)(C)C3CCC2(C)C2(C(=O)OC)C(O)=C(C)C(=O)C12C
InChI
InChI=1S/C28H38O8/c1-14-21(32)26(7)15(2)19(31)20-25(6,28(26,22(14)33)23(34)35-8)11-9-17-24(4,5)18(36-16(3)30)10-12-27(17,20)13-29/h13,17-20,31,33H,2,9-12H2,1,3-8H3/t17-,18+,19-,20-,25+,26-,27+,28+/m1/s1
InChIKey
DXKCTWUHBLVQCN-AHIHPHIDSA-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: Steroid esters
          • Direct Parent: Steroid esters

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: 502.6 ALogp: 3.5
HBD: 2 HBA: 8
Rotatable Bonds: 3 Lipinski's rule of five: Rejected
Polar Surface Area: 127.2 Aromatic Rings: 4
Heavy Atoms: 36 QED Weighted: 0.334

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.326 MDCK Permeability: 0.00002720
Pgp-inhibitor: 0.689 Pgp-substrate: 0.302
Human Intestinal Absorption (HIA): 0.184 20% Bioavailability (F20%): 0.449
30% Bioavailability (F30%): 0.764

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.668 Plasma Protein Binding (PPB): 55.41%
Volume Distribution (VD): 0.96 Fu: 45.49%

ADMET: Metabolism

CYP1A2-inhibitor: 0.001 CYP1A2-substrate: 0.754
CYP2C19-inhibitor: 0.012 CYP2C19-substrate: 0.802
CYP2C9-inhibitor: 0.007 CYP2C9-substrate: 0.108
CYP2D6-inhibitor: 0.004 CYP2D6-substrate: 0.086
CYP3A4-inhibitor: 0.751 CYP3A4-substrate: 0.857

ADMET: Excretion

Clearance (CL): 5.472 Half-life (T1/2): 0.043

ADMET: Toxicity

hERG Blockers: 0 Human Hepatotoxicity (H-HT): 0.12
Drug-inuced Liver Injury (DILI): 0.647 AMES Toxicity: 0.124
Rat Oral Acute Toxicity: 0.921 Maximum Recommended Daily Dose: 0.042
Skin Sensitization: 0.005 Carcinogencity: 0.068
Eye Corrosion: 0.349 Eye Irritation: 0.363
Respiratory Toxicity: 0.809
*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
ENC003457 0.617 D0H2MO 0.322
ENC004115 0.607 D0X7XG 0.295
ENC005963 0.607 D0V2JK 0.273
ENC001949 0.605 D08BDT 0.264
ENC002012 0.603 D0X4RS 0.263
ENC003138 0.524 D03MTN 0.257
ENC005964 0.488 D04GJN 0.256
ENC002033 0.446 D01ZOG 0.248
ENC006004 0.358 D02CNR 0.248
ENC001980 0.356 D09WYX 0.247
*Note: the compound similarity was calculated by RDKIT.