Natural Product: ENC002218

NPs Basic Information

Download MOL File
Name
gamma-Curcumene
Molecular Formula C15H24
IUPAC Name*
1-methyl-4-[(2R)-6-methylhept-5-en-2-yl]cyclohexa-1,3-diene
SMILES
CC1=CC=C(CC1)[C@H](C)CCC=C(C)C
InChI
InChI=1S/C15H24/c1-12(2)6-5-7-14(4)15-10-8-13(3)9-11-15/h6,8,10,14H,5,7,9,11H2,1-4H3/t14-/m1/s1
InChIKey
NGIVKZGKEPRIGG-CQSZACIVSA-N
Synonyms
gamma-Curcumene; 28976-68-3; T89VH793AF; .gamma.-Curcumene; 1-methyl-4-[(2R)-6-methylhept-5-en-2-yl]cyclohexa-1,3-diene; 1,3-Cyclohexadiene, 1-((1R)-1,5-dimethyl-4-hexen-1-yl)-4-methyl-; 1,3-Cyclohexadiene, 1-(1,5-dimethyl-4-hexenyl)-4-methyl-, (R)-; 1-((1R)-1,5-Dimethyl-4-hexen-1-yl)-4-methyl-1,3-cyclohexadiene; 2-Heptene, 2-methyl-6-(4-methyl-1,3-cyclohexadien-1-yl)-, (R)-(-)-; UNII-T89VH793AF; CHEBI:63696; DTXSID901318194; C20179; Q27132733
CAS 28976-68-3
PubChem CID 12304273
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: 4.7
HBD: 0 HBA: 0
Rotatable Bonds: 4 Lipinski's rule of five: Rejected
Polar Surface Area: 0.0 Aromatic Rings: 1
Heavy Atoms: 15 QED Weighted: 0.54

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.548 MDCK Permeability: 0.00001300
Pgp-inhibitor: 0.971 Pgp-substrate: 0.011
Human Intestinal Absorption (HIA): 0.006 20% Bioavailability (F20%): 0.283
30% Bioavailability (F30%): 0.222

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.135 Plasma Protein Binding (PPB): 98.61%
Volume Distribution (VD): 4.831 Fu: 3.30%

ADMET: Metabolism

CYP1A2-inhibitor: 0.834 CYP1A2-substrate: 0.577
CYP2C19-inhibitor: 0.289 CYP2C19-substrate: 0.942
CYP2C9-inhibitor: 0.245 CYP2C9-substrate: 0.768
CYP2D6-inhibitor: 0.699 CYP2D6-substrate: 0.781
CYP3A4-inhibitor: 0.104 CYP3A4-substrate: 0.456

ADMET: Excretion

Clearance (CL): 1.287 Half-life (T1/2): 0.409

ADMET: Toxicity

hERG Blockers: 0.02 Human Hepatotoxicity (H-HT): 0.544
Drug-inuced Liver Injury (DILI): 0.04 AMES Toxicity: 0.02
Rat Oral Acute Toxicity: 0.017 Maximum Recommended Daily Dose: 0.61
Skin Sensitization: 0.948 Carcinogencity: 0.281
Eye Corrosion: 0.503 Eye Irritation: 0.986
Respiratory Toxicity: 0.249
*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 0.511 D0M1PQ 0.396
ENC000796 0.464 D03VFL 0.227
ENC000804 0.448 D0W6DG 0.222
ENC003075 0.441 D0S7WX 0.195
ENC001484 0.439 D0O1UZ 0.182
ENC002844 0.414 D06LYG 0.181
ENC002234 0.414 D05XQE 0.174
ENC000963 0.388 D0X0RI 0.169
ENC001455 0.355 D00HZV 0.169
ENC000230 0.346 D0K4MH 0.167
*Note: the compound similarity was calculated by RDKIT.