Natural Product: ENC000782

NPs Basic Information

Download MOL File
Name
Cyclohexene, 4-ethenyl-4-methyl-3-(1-methylethenyl)-1-(1-methylethyl)-, (3R-trans)-
Molecular Formula C15H24
IUPAC Name*
4-ethenyl-4-methyl-1-propan-2-yl-3-prop-1-en-2-ylcyclohexene
SMILES
CC(C)C1=CC(C(CC1)(C)C=C)C(=C)C
InChI
InChI=1S/C15H24/c1-7-15(6)9-8-13(11(2)3)10-14(15)12(4)5/h7,10-11,14H,1,4,8-9H2,2-3,5-6H3
InChIKey
MXDMETWAEGIFOE-UHFFFAOYSA-N
Synonyms
Cyclohexene, 4-ethenyl-4-methyl-3-(1-methylethenyl)-1-(1-methylethyl)-, (3R-trans)-; 4-ethenyl-4-methyl-1-propan-2-yl-3-prop-1-en-2-ylcyclohexene; p-Menth-3-ene, 2-isopropenyl-1-vinyl-, (1S,2R)-(-)-; 20307-84-0; .delta.-EIemene; DTXSID00864301; 2-isopropenyl-1-vinyl-p-menth-3-ene; FT-0778145; 3-Isopropenyl-1-isopropyl-4-methyl-4-vinyl-1-cyclohexene-, (3R,4R)-; 3-Isopropenyl-1-isopropyl-4-methyl-4-vinyl-1-cyclohexene-, (3R-trans)-; (3R-trans)-4-ethenyl-4-methyl-3-(1-methylethenyl)-1-(1-methylethyl)cyclohexene; Cyclohexene, 4-ethenyl-4-methyl-3-(1-methylethenyl)-1-(1-methylethyl)-, (3R,4R)-
CAS 20307-84-0
PubChem CID 89316
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: Sesquiterpenoids
          • Direct Parent: Sesquiterpenoids

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: 204.35 ALogp: 5.3
HBD: 0 HBA: 0
Rotatable Bonds: 3 Lipinski's rule of five: Accepted
Polar Surface Area: 0.0 Aromatic Rings: 1
Heavy Atoms: 15 QED Weighted: 0.556

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.484 MDCK Permeability: 0.00001890
Pgp-inhibitor: 0.794 Pgp-substrate: 0
Human Intestinal Absorption (HIA): 0.003 20% Bioavailability (F20%): 0.931
30% Bioavailability (F30%): 0.6

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.109 Plasma Protein Binding (PPB): 93.85%
Volume Distribution (VD): 3.48 Fu: 3.91%

ADMET: Metabolism

CYP1A2-inhibitor: 0.453 CYP1A2-substrate: 0.701
CYP2C19-inhibitor: 0.386 CYP2C19-substrate: 0.939
CYP2C9-inhibitor: 0.309 CYP2C9-substrate: 0.674
CYP2D6-inhibitor: 0.409 CYP2D6-substrate: 0.856
CYP3A4-inhibitor: 0.812 CYP3A4-substrate: 0.452

ADMET: Excretion

Clearance (CL): 2.766 Half-life (T1/2): 0.063

ADMET: Toxicity

hERG Blockers: 0.005 Human Hepatotoxicity (H-HT): 0.037
Drug-inuced Liver Injury (DILI): 0.104 AMES Toxicity: 0.011
Rat Oral Acute Toxicity: 0.05 Maximum Recommended Daily Dose: 0.178
Skin Sensitization: 0.021 Carcinogencity: 0.429
Eye Corrosion: 0.006 Eye Irritation: 0.381
Respiratory Toxicity: 0.439
*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
ENC002226 1.000 D01CKY 0.200
ENC001895 0.345 D0W6DG 0.183
ENC001925 0.345 D04GJN 0.176
ENC003551 0.313 D0O1UZ 0.172
ENC002272 0.313 D0H1QY 0.172
ENC002988 0.300 D0H6VY 0.172
ENC001279 0.274 D0S7WX 0.171
ENC001815 0.270 D0K5WS 0.170
ENC003255 0.270 D08KVZ 0.169
ENC002990 0.270 D00DKK 0.167
*Note: the compound similarity was calculated by RDKIT.