Natural Product: ENC000963

NPs Basic Information

Download MOL File
Name
p-Mentha-1,3,8-triene
Molecular Formula C10H14
IUPAC Name*
1-methyl-4-prop-1-en-2-ylcyclohexa-1,3-diene
SMILES
CC1=CC=C(CC1)C(=C)C
InChI
InChI=1S/C10H14/c1-8(2)10-6-4-9(3)5-7-10/h4,6H,1,5,7H2,2-3H3
InChIKey
XNMPFDIYAMOYRM-UHFFFAOYSA-N
Synonyms
p-Mentha-1,3,8-triene; 1,3,8-p-Menthatriene; p-Menthatriene; 18368-95-1; 1-methyl-4-prop-1-en-2-ylcyclohexa-1,3-diene; p-1,3,8-Menthatriene; p-Menta-1,3,8-triene; 1,3,8-para-Menthatriene; 1,3,8-menthatriene; 1,3-Cyclohexadiene, 1-methyl-4-(1-methylethenyl)-; ZDY5H4QWH3; 1-methyl-4-(prop-1-en-2-yl)cyclohexa-1,3-diene; 1-Isopropenyl-4-methyl-1,3-cyclohexadiene; P-MENTHATRIENE,P-MENTHA-1,3,8-TRIENE; 2-Methyl-5-(1-methylethenyl)-1,3-Cyclohexadiene; UNII-ZDY5H4QWH3; CHEBI:89242; DTXSID60171462; ZINC59585784; 1-Isopropenyl-4-methyl-1,3-cyclohexadiene #; 1-Methyl-4-(1-methylethenyl)-1,3-cyclohexadiene; Q27161428; 1-Methyl-4-(1-methylethenyl)-1,3-cyclohexadiene, 9CI
CAS 18368-95-1
PubChem CID 176983
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: 134.22 ALogp: 3.0
HBD: 0 HBA: 0
Rotatable Bonds: 1 Lipinski's rule of five: Accepted
Polar Surface Area: 0.0 Aromatic Rings: 1
Heavy Atoms: 10 QED Weighted: 0.508

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.434 MDCK Permeability: 0.00001280
Pgp-inhibitor: 0.009 Pgp-substrate: 0.001
Human Intestinal Absorption (HIA): 0.002 20% Bioavailability (F20%): 0.002
30% Bioavailability (F30%): 0.001

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.366 Plasma Protein Binding (PPB): 84.72%
Volume Distribution (VD): 2.517 Fu: 23.74%

ADMET: Metabolism

CYP1A2-inhibitor: 0.783 CYP1A2-substrate: 0.909
CYP2C19-inhibitor: 0.356 CYP2C19-substrate: 0.893
CYP2C9-inhibitor: 0.356 CYP2C9-substrate: 0.352
CYP2D6-inhibitor: 0.345 CYP2D6-substrate: 0.824
CYP3A4-inhibitor: 0.01 CYP3A4-substrate: 0.376

ADMET: Excretion

Clearance (CL): 1.271 Half-life (T1/2): 0.713

ADMET: Toxicity

hERG Blockers: 0.031 Human Hepatotoxicity (H-HT): 0.633
Drug-inuced Liver Injury (DILI): 0.029 AMES Toxicity: 0.022
Rat Oral Acute Toxicity: 0.061 Maximum Recommended Daily Dose: 0.238
Skin Sensitization: 0.949 Carcinogencity: 0.694
Eye Corrosion: 0.933 Eye Irritation: 0.983
Respiratory Toxicity: 0.578
*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
ENC000198 0.459 D0O1UZ 0.200
ENC002218 0.388 D03KEK 0.156
ENC002403 0.350 D0N0OU 0.152
ENC000395 0.350 D0WO8W 0.149
ENC002138 0.333 D06XWB 0.149
ENC001066 0.317 D0Z8SF 0.149
ENC000555 0.317 D0X0WU 0.147
ENC002219 0.286 D0H6VY 0.145
ENC000194 0.273 D04GJN 0.145
ENC001484 0.259 D01PJR 0.143
*Note: the compound similarity was calculated by RDKIT.