Natural Product: ENC002219

NPs Basic Information

Download MOL File
Name
(+)-m-Mentha-1(6),8-diene
Molecular Formula C10H16
IUPAC Name*
(5R)-1-methyl-5-prop-1-en-2-ylcyclohexene
SMILES
CC1=CCC[C@H](C1)C(=C)C
InChI
InChI=1S/C10H16/c1-8(2)10-6-4-5-9(3)7-10/h5,10H,1,4,6-7H2,2-3H3/t10-/m1/s1
InChIKey
JWQKMEKSFPNAIB-SNVBAGLBSA-N
Synonyms
Sylvestrene; (+)-m-Mentha-1(6),8-diene; 1461-27-4; D-sylvestrene; (+)-Sylvestrene; Sylvestrene, (+)-; m-Mentha-1,8-diene, (+)-; 5-Isopropenyl-1-methyl-1-cyclohexene, (R)-; ZINC86034086; (R)-1-methyl-5-(1-methylethenyl)cyclohexene; (r)-1-methyl-5-(1-methylethenyl) cyclohexene; Q67880102
CAS 1461-27-4
PubChem CID 12304570
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: Monocyclic 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: 3.4
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: 0.477

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.431 MDCK Permeability: 0.00001910
Pgp-inhibitor: 0.079 Pgp-substrate: 0.001
Human Intestinal Absorption (HIA): 0.003 20% Bioavailability (F20%): 0.867
30% Bioavailability (F30%): 0.524

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.913 Plasma Protein Binding (PPB): 90.28%
Volume Distribution (VD): 3.617 Fu: 8.36%

ADMET: Metabolism

CYP1A2-inhibitor: 0.702 CYP1A2-substrate: 0.465
CYP2C19-inhibitor: 0.288 CYP2C19-substrate: 0.76
CYP2C9-inhibitor: 0.063 CYP2C9-substrate: 0.712
CYP2D6-inhibitor: 0.029 CYP2D6-substrate: 0.799
CYP3A4-inhibitor: 0.059 CYP3A4-substrate: 0.226

ADMET: Excretion

Clearance (CL): 8.409 Half-life (T1/2): 0.309

ADMET: Toxicity

hERG Blockers: 0.016 Human Hepatotoxicity (H-HT): 0.544
Drug-inuced Liver Injury (DILI): 0.109 AMES Toxicity: 0.018
Rat Oral Acute Toxicity: 0.018 Maximum Recommended Daily Dose: 0.641
Skin Sensitization: 0.906 Carcinogencity: 0.875
Eye Corrosion: 0.958 Eye Irritation: 0.991
Respiratory Toxicity: 0.104
*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
ENC000555 0.543 D0O1UZ 0.200
ENC001066 0.543 D0H1QY 0.191
ENC000567 0.436 D0A2AJ 0.185
ENC000194 0.436 D0B4RU 0.167
ENC000369 0.390 D0WO8W 0.167
ENC002073 0.388 D03KEK 0.156
ENC001924 0.388 D09RHQ 0.153
ENC000332 0.388 D0R7WU 0.151
ENC001832 0.388 D07GRH 0.150
ENC001836 0.388 D06XWB 0.149
*Note: the compound similarity was calculated by RDKIT.