Natural Product: ENC000832

NPs Basic Information

Download MOL File
Name
Isoterpinolene
Molecular Formula C10H16
IUPAC Name*
3-methyl-6-propan-2-ylidenecyclohexene
SMILES
CC1CCC(=C(C)C)C=C1
InChI
InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4,6,9H,5,7H2,1-3H3
InChIKey
CIPXOBMYVWRNLL-UHFFFAOYSA-N
Synonyms
Isoterpinolene; 586-63-0; p-Mentha-2,4(8)-diene; 3-Methyl-6-(1-methylethylidene)cyclohexene; 2,4(8)-p-Menthadiene; Cyclohexene, 3-methyl-6-(1-methylethylidene)-; 3-methyl-6-propan-2-ylidenecyclohexene; VR4XVW6V2H; EINECS 209-579-6; UNII-VR4XVW6V2H; p-2,4(8)-Menthadiene; para-Mentha-2,4(8)-diene; CHEBI:88840; DTXSID80862244; 3-Isopropylidene-6-methyl-cyclohexene; 3-Methyl-6-(1-methylethylidene)-cyclohexene; 3-Methyl-6-(1-methylethylidene)-1-cyclohexene #; Q24514387
CAS 586-63-0
PubChem CID 102443
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: 136.23 ALogp: 3.5
HBD: 0 HBA: 0
Rotatable Bonds: 0 Lipinski's rule of five: Accepted
Polar Surface Area: 0.0 Aromatic Rings: 1
Heavy Atoms: 10 QED Weighted: 0.471

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.403 MDCK Permeability: 0.00001900
Pgp-inhibitor: 0.008 Pgp-substrate: 0.008
Human Intestinal Absorption (HIA): 0.006 20% Bioavailability (F20%): 0.021
30% Bioavailability (F30%): 0.005

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.374 Plasma Protein Binding (PPB): 93.03%
Volume Distribution (VD): 3.917 Fu: 6.50%

ADMET: Metabolism

CYP1A2-inhibitor: 0.427 CYP1A2-substrate: 0.585
CYP2C19-inhibitor: 0.148 CYP2C19-substrate: 0.915
CYP2C9-inhibitor: 0.023 CYP2C9-substrate: 0.493
CYP2D6-inhibitor: 0.274 CYP2D6-substrate: 0.891
CYP3A4-inhibitor: 0.088 CYP3A4-substrate: 0.579

ADMET: Excretion

Clearance (CL): 11.686 Half-life (T1/2): 0.692

ADMET: Toxicity

hERG Blockers: 0.033 Human Hepatotoxicity (H-HT): 0.431
Drug-inuced Liver Injury (DILI): 0.117 AMES Toxicity: 0.012
Rat Oral Acute Toxicity: 0.061 Maximum Recommended Daily Dose: 0.747
Skin Sensitization: 0.928 Carcinogencity: 0.84
Eye Corrosion: 0.603 Eye Irritation: 0.935
Respiratory Toxicity: 0.928
*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
ENC001082 0.333 D0F1UL 0.197
ENC002403 0.317 D0K7LU 0.188
ENC002234 0.308 D0W6DG 0.181
ENC000383 0.286 D0O1UZ 0.169
ENC000395 0.286 D0H1QY 0.167
ENC001813 0.283 D0WO8W 0.167
ENC000965 0.273 D04CSZ 0.167
ENC001825 0.259 D0P0HT 0.165
ENC002138 0.259 D0TY5N 0.164
ENC002860 0.256 D01JMC 0.164
*Note: the compound similarity was calculated by RDKIT.