Natural Product: ENC002137

NPs Basic Information

Download MOL File
Name
(1S,4R,7S,8aR)-4-[(2E,4E)-6,8-dimethyldeca-2,4-dienoyl]oxy-8a-methyl-6-oxo-7-(3-oxoprop-1-en-2-yl)-1,2,3,4,7,8-hexahydronaphthalene-1-carboxylic acid
Molecular Formula C27H36O6
IUPAC Name*
(1S,4R,7S,8aR)-4-[(2E,4E)-6,8-dimethyldeca-2,4-dienoyl]oxy-8a-methyl-6-oxo-7-(3-oxoprop-1-en-2-yl)-1,2,3,4,7,8-hexahydronaphthalene-1-carboxylic acid
SMILES
CCC(C)CC(C)/C=C/C=C/C(=O)O[C@@H]1CC[C@@H]([C@@]2(C1=CC(=O)[C@@H](C2)C(=C)C=O)C)C(=O)O
InChI
InChI=1S/C27H36O6/c1-6-17(2)13-18(3)9-7-8-10-25(30)33-24-12-11-21(26(31)32)27(5)15-20(19(4)16-28)23(29)14-22(24)27/h7-10,14,16-18,20-21,24H,4,6,11-13,15H2,1-3,5H3,(H,31,32)/b9-7+,10-8+/t17?,18?,20-,21+,24+,27+/m0/s1
InChIKey
KFNRVRQZGWBRJR-XQLFHWRFSA-N
Synonyms
07H239-A; CHEMBL515687; (1S,4R,7S,8aR)-4-[(2E,4E)-6,8-dimethyldeca-2,4-dienoyl]oxy-8a-methyl-6-oxo-7-(3-oxoprop-1-en-2-yl)-1,2,3,4,7,8-hexahydronaphthalene-1-carboxylic acid
CAS NA
PubChem CID 11294029
ChEMBL ID CHEMBL515687
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Lipids and lipid-like mol
      • Class: Prenol lipids
        • Subclass: Sesquiterpenoids
          • Direct Parent: Eremophilane, 8,9-secoere

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: 456.6 ALogp: 4.7
HBD: 1 HBA: 6
Rotatable Bonds: 11 Lipinski's rule of five: Rejected
Polar Surface Area: 97.7 Aromatic Rings: 2
Heavy Atoms: 33 QED Weighted: 0.209

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.1 MDCK Permeability: 0.00002490
Pgp-inhibitor: 0.077 Pgp-substrate: 0.056
Human Intestinal Absorption (HIA): 0.28 20% Bioavailability (F20%): 0.004
30% Bioavailability (F30%): 0.004

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.513 Plasma Protein Binding (PPB): 91.93%
Volume Distribution (VD): 0.23 Fu: 2.73%

ADMET: Metabolism

CYP1A2-inhibitor: 0.021 CYP1A2-substrate: 0.084
CYP2C19-inhibitor: 0.134 CYP2C19-substrate: 0.234
CYP2C9-inhibitor: 0.678 CYP2C9-substrate: 0.925
CYP2D6-inhibitor: 0.009 CYP2D6-substrate: 0.115
CYP3A4-inhibitor: 0.215 CYP3A4-substrate: 0.216

ADMET: Excretion

Clearance (CL): 0.614 Half-life (T1/2): 0.898

ADMET: Toxicity

hERG Blockers: 0.002 Human Hepatotoxicity (H-HT): 0.052
Drug-inuced Liver Injury (DILI): 0.058 AMES Toxicity: 0.018
Rat Oral Acute Toxicity: 0.032 Maximum Recommended Daily Dose: 0.931
Skin Sensitization: 0.973 Carcinogencity: 0.627
Eye Corrosion: 0.979 Eye Irritation: 0.329
Respiratory Toxicity: 0.939
*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
ENC004127 0.385 D0FG6M 0.259
ENC003665 0.346 D04SFH 0.227
ENC002770 0.344 D09IEE 0.225
ENC002230 0.336 D08TEJ 0.225
ENC002816 0.333 D02CJX 0.224
ENC002779 0.331 D01ZOG 0.224
ENC004128 0.304 D05RXI 0.221
ENC003895 0.293 D0W5LS 0.221
ENC004660 0.293 D03KYG 0.221
ENC002780 0.288 D0I1LH 0.220
*Note: the compound similarity was calculated by RDKIT.