Natural Product: ENC003938

NPs Basic Information

Download MOL File
Name
(1R,2R,3R,6S,7S,10S,11S,12R,13S,16R,17S)-12-acetyloxy-1-hydroxy-6,10,13-trimethyl-16-propan-2-ylpentacyclo[9.7.0.02,7.03,7.013,17]octadecane-2-carboxylic acid
Molecular Formula C27H42O5
IUPAC Name*
(1R,2R,3R,6S,7S,10S,11S,12R,13S,16R,17S)-12-acetyloxy-1-hydroxy-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)OC(=O)C)O)C(=O)O)C
InChI
InChI=1S/C27H42O5/c1-14(2)18-10-11-24(6)19(18)13-26(31)21(22(24)32-17(5)28)15(3)9-12-25-16(4)7-8-20(25)27(25,26)23(29)30/h14-16,18-22,31H,7-13H2,1-6H3,(H,29,30)/t15-,16-,18+,19-,20+,21-,22+,24-,25-,26+,27+/m0/s1
InChIKey
KFJVNPYEFKMGFB-NRCAVMDQSA-N
Synonyms
Aspterpenacid A
CAS NA
PubChem CID 139591046
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: 446.6 ALogp: 6.3
HBD: 2 HBA: 5
Rotatable Bonds: 4 Lipinski's rule of five: Accepted
Polar Surface Area: 83.8 Aromatic Rings: 5
Heavy Atoms: 32 QED Weighted: 0.576

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.426 MDCK Permeability: 0.00002070
Pgp-inhibitor: 0.58 Pgp-substrate: 0.004
Human Intestinal Absorption (HIA): 0.01 20% Bioavailability (F20%): 0.51
30% Bioavailability (F30%): 0.951

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.639 Plasma Protein Binding (PPB): 95.51%
Volume Distribution (VD): 0.604 Fu: 2.91%

ADMET: Metabolism

CYP1A2-inhibitor: 0.025 CYP1A2-substrate: 0.242
CYP2C19-inhibitor: 0.013 CYP2C19-substrate: 0.769
CYP2C9-inhibitor: 0.255 CYP2C9-substrate: 0.203
CYP2D6-inhibitor: 0.004 CYP2D6-substrate: 0.088
CYP3A4-inhibitor: 0.272 CYP3A4-substrate: 0.323

ADMET: Excretion

Clearance (CL): 2.981 Half-life (T1/2): 0.343

ADMET: Toxicity

hERG Blockers: 0.275 Human Hepatotoxicity (H-HT): 0.266
Drug-inuced Liver Injury (DILI): 0.641 AMES Toxicity: 0.024
Rat Oral Acute Toxicity: 0.313 Maximum Recommended Daily Dose: 0.035
Skin Sensitization: 0.919 Carcinogencity: 0.351
Eye Corrosion: 0.598 Eye Irritation: 0.134
Respiratory Toxicity: 0.965
*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
ENC003939 0.783 D0X7XG 0.331
ENC003725 0.404 D09NNA 0.295
ENC001833 0.338 D0G3SH 0.294
ENC004227 0.336 D03ZTE 0.294
ENC006063 0.336 D0M4WA 0.292
ENC002934 0.336 D0AA0L 0.288
ENC001478 0.331 D0Z8HG 0.284
ENC002216 0.326 D00VZZ 0.282
ENC003219 0.324 D0XX6Y 0.281
ENC003050 0.323 D0R2KY 0.281
*Note: the compound similarity was calculated by RDKIT.