Natural Product: ENC000540

NPs Basic Information

Download MOL File
Name
Cyclohexene, 3-(2-methylpropyl)-
Molecular Formula C10H18
IUPAC Name*
3-(2-methylpropyl)cyclohexene
SMILES
CC(C)CC1CCCC=C1
InChI
InChI=1S/C10H18/c1-9(2)8-10-6-4-3-5-7-10/h4,6,9-10H,3,5,7-8H2,1-2H3
InChIKey
NVLNRIBMCIJLQD-UHFFFAOYSA-N
Synonyms
Cyclohexene, 3-isobutyl-; Cyclohexene, 3-(2-methylpropyl)-; 4104-56-7; 3-(2-Methylpropyl)-cyclohexene; 3-Isobutylcyclohexene-1; 3-Isobutyl-1-cyclohexene; 3-(2-Methylpropyl)-1-cyclohexene; 3-(2-Methylpropyl)cyclohex-1-ene; 3-isobutylcyclohex-1-ene; 3-(2-METHYLPROPYL)CYCLOHEXENE; CHEBI:88554; 3-(2-methyl-propyl)-cyclohexene; DTXSID00961400; Q27160445
CAS 4104-56-7
PubChem CID 20057
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Hydrocarbons
      • Class: Unsaturated hydrocarbons
        • Subclass: Olefins
          • Direct Parent: Cycloalkenes

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: 138.25 ALogp: 4.1
HBD: 0 HBA: 0
Rotatable Bonds: 2 Lipinski's rule of five: Accepted
Polar Surface Area: 0.0 Aromatic Rings: 1
Heavy Atoms: 10 QED Weighted: 0.503

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.295 MDCK Permeability: 0.00002050
Pgp-inhibitor: 0 Pgp-substrate: 0.001
Human Intestinal Absorption (HIA): 0.003 20% Bioavailability (F20%): 0.004
30% Bioavailability (F30%): 0.368

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.692 Plasma Protein Binding (PPB): 95.68%
Volume Distribution (VD): 3.204 Fu: 4.30%

ADMET: Metabolism

CYP1A2-inhibitor: 0.931 CYP1A2-substrate: 0.768
CYP2C19-inhibitor: 0.59 CYP2C19-substrate: 0.815
CYP2C9-inhibitor: 0.559 CYP2C9-substrate: 0.886
CYP2D6-inhibitor: 0.07 CYP2D6-substrate: 0.38
CYP3A4-inhibitor: 0.504 CYP3A4-substrate: 0.215

ADMET: Excretion

Clearance (CL): 10.848 Half-life (T1/2): 0.26

ADMET: Toxicity

hERG Blockers: 0.006 Human Hepatotoxicity (H-HT): 0.017
Drug-inuced Liver Injury (DILI): 0.041 AMES Toxicity: 0.011
Rat Oral Acute Toxicity: 0.029 Maximum Recommended Daily Dose: 0.021
Skin Sensitization: 0.496 Carcinogencity: 0.153
Eye Corrosion: 0.976 Eye Irritation: 0.99
Respiratory Toxicity: 0.097
*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
ENC000492 0.366 D03DVJ 0.255
ENC000383 0.279 D04CSZ 0.213
ENC005848 0.278 D08KVZ 0.197
ENC005708 0.278 D09PJX 0.195
ENC005974 0.278 D0I0EG 0.182
ENC001907 0.278 D0P4MT 0.169
ENC000834 0.278 D08MRN 0.169
ENC002264 0.267 D0W1QI 0.169
ENC000872 0.267 D05QIM 0.167
ENC003835 0.246 D06PSS 0.165
*Note: the compound similarity was calculated by RDKIT.