Natural Product: ENC001361

NPs Basic Information

Download MOL File
Name
cis-4-Isopropyl-4-cyclohexene-1,2-dicarboxylic acid
Molecular Formula C11H16O4
IUPAC Name*
4-propan-2-ylcyclohex-4-ene-1,2-dicarboxylic acid
SMILES
CC(C)C1=CCC(C(C1)C(=O)O)C(=O)O
InChI
InChI=1S/C11H16O4/c1-6(2)7-3-4-8(10(12)13)9(5-7)11(14)15/h3,6,8-9H,4-5H2,1-2H3,(H,12,13)(H,14,15)
InChIKey
OAKIBDGEEQFWHU-UHFFFAOYSA-N
Synonyms
CBDivE_000635; Cambridge id 5106441; SCHEMBL5478445; STL328845; AKOS003604394; 4-Isopropyl-4-cyclohexene-1,2-dicarboxylic acid; SR-01000195400; 4-Isopropyl-4-cyclohexene-1,2-dicarboxylic acid #; SR-01000195400-1; 4-(propan-2-yl)cyclohex-4-ene-1,2-dicarboxylic acid; cis-4-Isopropyl-4-cyclohexene-1,2-dicarboxylic acid
CAS NA
PubChem CID 597123
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: Monoterpenoids
          • Direct Parent: Menthane monoterpenoids

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: 212.24 ALogp: 1.1
HBD: 2 HBA: 4
Rotatable Bonds: 3 Lipinski's rule of five: Accepted
Polar Surface Area: 74.6 Aromatic Rings: 1
Heavy Atoms: 15 QED Weighted: 0.704

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.932 MDCK Permeability: 0.00093235
Pgp-inhibitor: 0 Pgp-substrate: 0.004
Human Intestinal Absorption (HIA): 0.063 20% Bioavailability (F20%): 0.008
30% Bioavailability (F30%): 0.003

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.21 Plasma Protein Binding (PPB): 88.90%
Volume Distribution (VD): 0.345 Fu: 6.61%

ADMET: Metabolism

CYP1A2-inhibitor: 0.01 CYP1A2-substrate: 0.048
CYP2C19-inhibitor: 0.018 CYP2C19-substrate: 0.053
CYP2C9-inhibitor: 0.004 CYP2C9-substrate: 0.899
CYP2D6-inhibitor: 0.017 CYP2D6-substrate: 0.081
CYP3A4-inhibitor: 0.007 CYP3A4-substrate: 0.011

ADMET: Excretion

Clearance (CL): 4.644 Half-life (T1/2): 0.84

ADMET: Toxicity

hERG Blockers: 0.004 Human Hepatotoxicity (H-HT): 0.271
Drug-inuced Liver Injury (DILI): 0.301 AMES Toxicity: 0.003
Rat Oral Acute Toxicity: 0.084 Maximum Recommended Daily Dose: 0.012
Skin Sensitization: 0.102 Carcinogencity: 0.159
Eye Corrosion: 0.72 Eye Irritation: 0.945
Respiratory Toxicity: 0.034
*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
ENC001296 0.417 D0I0EG 0.246
ENC003371 0.291 D0UA2Z 0.238
ENC001903 0.267 D06PSS 0.226
ENC003998 0.267 D0P2IW 0.222
ENC000749 0.266 D0S8LV 0.217
ENC004003 0.263 D0N5HJ 0.213
ENC002569 0.261 D01GYK 0.212
ENC004007 0.261 D0T8LY 0.210
ENC001837 0.259 D0G4JI 0.209
ENC004313 0.254 D00ENY 0.208
*Note: the compound similarity was calculated by RDKIT.