Natural Product: ENC003939

NPs Basic Information

Download MOL File
Name
(1R,2R,3R,6S,7S,10S,11S,12S,13S,16R,17S)-1,12-dihydroxy-6,10,13-trimethyl-16-propan-2-ylpentacyclo[9.7.0.02,7.03,7.013,17]octadecane-2-carboxylic acid
Molecular Formula C25H40O4
IUPAC Name*
(1R,2R,3R,6S,7S,10S,11S,12S,13S,16R,17S)-1,12-dihydroxy-6,10,13-trimethyl-16-propan-2-ylpentacyclo[9.7.0.02,7.03,7.013,17]octadecane-2-carboxylic acid
SMILES
C[C@H]1CC[C@]23[C@H](CC[C@H]2[C@@]3([C@@]4([C@@H]1[C@@H]([C@]5(CC[C@@H]([C@@H]5C4)C(C)C)C)O)O)C(=O)O)C
InChI
InChI=1S/C25H40O4/c1-13(2)16-9-10-22(5)17(16)12-24(29)19(20(22)26)14(3)8-11-23-15(4)6-7-18(23)25(23,24)21(27)28/h13-20,26,29H,6-12H2,1-5H3,(H,27,28)/t14-,15-,16+,17-,18+,19-,20-,22-,23-,24+,25+/m0/s1
InChIKey
UNEUBHPEGNVSJI-OUCWJSKGSA-N
Synonyms
Aspterpenacid B
CAS NA
PubChem CID 139591047
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Lipids and lipid-like mol
      • Class: Prenol lipids
        • Subclass: Sesterterpenoids
          • Direct Parent: Scalarane sesterterpenoid

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: 404.6 ALogp: 5.7
HBD: 3 HBA: 4
Rotatable Bonds: 2 Lipinski's rule of five: Accepted
Polar Surface Area: 77.8 Aromatic Rings: 5
Heavy Atoms: 29 QED Weighted: 0.613

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.369 MDCK Permeability: 0.00002980
Pgp-inhibitor: 0.016 Pgp-substrate: 0.059
Human Intestinal Absorption (HIA): 0.007 20% Bioavailability (F20%): 0.692
30% Bioavailability (F30%): 0.924

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.727 Plasma Protein Binding (PPB): 96.87%
Volume Distribution (VD): 0.518 Fu: 2.33%

ADMET: Metabolism

CYP1A2-inhibitor: 0.02 CYP1A2-substrate: 0.38
CYP2C19-inhibitor: 0.01 CYP2C19-substrate: 0.812
CYP2C9-inhibitor: 0.121 CYP2C9-substrate: 0.197
CYP2D6-inhibitor: 0.002 CYP2D6-substrate: 0.109
CYP3A4-inhibitor: 0.159 CYP3A4-substrate: 0.256

ADMET: Excretion

Clearance (CL): 6.895 Half-life (T1/2): 0.253

ADMET: Toxicity

hERG Blockers: 0.194 Human Hepatotoxicity (H-HT): 0.337
Drug-inuced Liver Injury (DILI): 0.052 AMES Toxicity: 0.017
Rat Oral Acute Toxicity: 0.597 Maximum Recommended Daily Dose: 0.054
Skin Sensitization: 0.822 Carcinogencity: 0.428
Eye Corrosion: 0.347 Eye Irritation: 0.131
Respiratory Toxicity: 0.97
*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
ENC003938 0.783 D0G3SH 0.336
ENC003725 0.434 D03ZTE 0.336
ENC004227 0.364 D0M4WA 0.333
ENC006063 0.364 D0OR2L 0.308
ENC002934 0.360 D00VZZ 0.303
ENC003219 0.350 D0B4RU 0.291
ENC004411 0.343 D0X7XG 0.283
ENC004410 0.343 D09NNA 0.282
ENC003050 0.337 D04SFH 0.281
ENC000609 0.336 D0KR5B 0.274
*Note: the compound similarity was calculated by RDKIT.