Natural Product: ENC004115

NPs Basic Information

Download MOL File
Name
(3S,5R,8S,9R,10S,13R,14R)-3-acetyloxy-17-hydroxy-14-methoxycarbonyl-4,4,8,12,13,16-hexamethyl-15-oxo-2,3,5,6,7,9-hexahydro-1H-cyclopenta[a]phenanthrene-10-carboxylic acid
Molecular Formula C28H38O8
IUPAC Name*
(3S,5R,8S,9R,10S,13R,14R)-3-acetyloxy-17-hydroxy-14-methoxycarbonyl-4,4,8,12,13,16-hexamethyl-15-oxo-2,3,5,6,7,9-hexahydro-1H-cyclopenta[a]phenanthrene-10-carboxylic acid
SMILES
CC1=C[C@@H]2[C@](CC[C@H]3[C@]2(CC[C@@H](C3(C)C)OC(=O)C)C(=O)O)([C@]4([C@@]1(C(=C(C4=O)C)O)C)C(=O)OC)C
InChI
InChI=1S/C28H38O8/c1-14-13-18-25(6,28(23(34)35-8)21(31)15(2)20(30)26(14,28)7)11-9-17-24(4,5)19(36-16(3)29)10-12-27(17,18)22(32)33/h13,17-19,30H,9-12H2,1-8H3,(H,32,33)/t17-,18-,19+,25+,26+,27+,28-/m1/s1
InChIKey
IIAVWNADOABJOD-UOHNCGBGSA-N
Synonyms
NA
CAS NA
PubChem CID 146683323
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: 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: 3.9
HBD: 2 HBA: 8
Rotatable Bonds: 5 Lipinski's rule of five: Rejected
Polar Surface Area: 127.0 Aromatic Rings: 4
Heavy Atoms: 36 QED Weighted: 0.317

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.491 MDCK Permeability: 0.00003480
Pgp-inhibitor: 0.268 Pgp-substrate: 0.183
Human Intestinal Absorption (HIA): 0.043 20% Bioavailability (F20%): 0.674
30% Bioavailability (F30%): 0.942

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.237 Plasma Protein Binding (PPB): 69.77%
Volume Distribution (VD): 0.385 Fu: 25.29%

ADMET: Metabolism

CYP1A2-inhibitor: 0.002 CYP1A2-substrate: 0.906
CYP2C19-inhibitor: 0.011 CYP2C19-substrate: 0.872
CYP2C9-inhibitor: 0.026 CYP2C9-substrate: 0.174
CYP2D6-inhibitor: 0.002 CYP2D6-substrate: 0.091
CYP3A4-inhibitor: 0.143 CYP3A4-substrate: 0.668

ADMET: Excretion

Clearance (CL): 2.149 Half-life (T1/2): 0.523

ADMET: Toxicity

hERG Blockers: 0.001 Human Hepatotoxicity (H-HT): 0.18
Drug-inuced Liver Injury (DILI): 0.663 AMES Toxicity: 0.045
Rat Oral Acute Toxicity: 0.23 Maximum Recommended Daily Dose: 0.033
Skin Sensitization: 0.019 Carcinogencity: 0.163
Eye Corrosion: 0.99 Eye Irritation: 0.298
Respiratory Toxicity: 0.973
*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
ENC001949 0.812 D0H2MO 0.286
ENC002012 0.806 D0V2JK 0.282
ENC003138 0.658 D0X7XG 0.278
ENC005963 0.621 D04GJN 0.276
ENC002033 0.620 D08BDT 0.272
ENC003457 0.617 D0X4RS 0.272
ENC005965 0.607 D02CNR 0.257
ENC005964 0.538 D01ZOG 0.257
ENC001980 0.366 D03MTN 0.257
ENC001833 0.338 D06AEO 0.250
*Note: the compound similarity was calculated by RDKIT.