NPs Basic Information

Name
trans-alpha-Bergamotene
Molecular Formula C15H24
IUPAC Name*
(1S,5S,6R)-2,6-dimethyl-6-(4-methylpent-3-enyl)bicyclo[3.1.1]hept-2-ene
SMILES
CC1=CC[C@H]2C[C@@H]1[C@]2(C)CCC=C(C)C
InChI
InChI=1S/C15H24/c1-11(2)6-5-9-15(4)13-8-7-12(3)14(15)10-13/h6-7,13-14H,5,8-10H2,1-4H3/t13-,14-,15+/m0/s1
InChIKey
YMBFCQPIMVLNIU-SOUVJXGZSA-N
Synonyms
trans-alpha-Bergamotene; 13474-59-4; (-)-exo-alpha-bergamotene; (-)-trans-alpha-bergamotene; (1S,5S,6R)-2,6-dimethyl-6-(4-methylpent-3-en-1-yl)bicyclo[3.1.1]hept-2-ene; 599TK2712C; 2-Norpinene, 2,6-dimethyl-6-(4-methyl-3-pentenyl)-, trans-(-); (1S,5S,6R)-2,6-dimethyl-6-(4-methylpent-3-enyl)bicyclo[3.1.1]hept-2-ene; (E)-alpha-bergamotene; cis-.alpha.-Bergamotene; .alpha.-trans-Bergamotene; alpha-Bergamotene, (E)-(-)-; UNII-599TK2712C; exo-alpha-bergamotene; trans-.alpha.-Bergamotene; (E)-(-)-alpha-bergamotene; bergamotene (Z,.alpha.,cis); FEMA NO. 4960; (-)-alphalpha-trans-Bergamotene; CHEBI:62756; .alpha.-trans-.beta.-Bergamotene; DTXSID901017570; .ALPHA.BERGAMOTENE, TRANS-; ZINC59587970; (-)-EXO-.ALPHA.-BERGAMOTENE; (1S,5S,6R)-4,6-dimethyl-6-(4-methylpent-3-enyl)bicyclo[3.1.1]hept-3-ene; (-)-TRANS-.ALPHA.-BERGAMOTENE; .ALPHA.-BERGAMOTENE, (-)-TRANS-; .ALPHA.-BERGAMOTENE, (E)-(-)-; C20811; Q27132147; BICYCLO(3.1.1)HEPT-2-ENE, 2,6-DIMETHYL-6-(4-METHYL-3-PENTEN-1-YL)-, (1S,5S,6R)-; BICYCLO(3.1.1)HEPT-2-ENE, 2,6-DIMETHYL-6-(4-METHYL-3-PENTENYL)-, (1S-(1.ALPHA.,5.ALPHA.,6.ALPHA.))-
CAS 13474-59-4
PubChem CID 6429302
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: Bicyclic monoterpenoids

ClassyFire Version 1.0
PMID:27867422

NPs Species Source

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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

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NPs Physi-Chem Properties

Molecular Weight: 204.35 ALogp: 4.8
HBD: 0 HBA: 0
Rotatable Bonds: 3 Lipinski's rule of five: Accepted
Polar Surface Area: 0.0 Aromatic Rings: 3
Heavy Atoms: 15 QED Weighted: 0.557

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.507 MDCK Permeability: 0.00002030
Pgp-inhibitor: 0.052 Pgp-substrate: 0.001
Human Intestinal Absorption (HIA): 0.005 20% Bioavailability (F20%): 0.93
30% Bioavailability (F30%): 0.966

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.118 Plasma Protein Binding (PPB): 94.77%
Volume Distribution (VD): 3.632 Fu: 3.32%

ADMET: Metabolism

CYP1A2-inhibitor: 0.898 CYP1A2-substrate: 0.286
CYP2C19-inhibitor: 0.687 CYP2C19-substrate: 0.857
CYP2C9-inhibitor: 0.52 CYP2C9-substrate: 0.825
CYP2D6-inhibitor: 0.049 CYP2D6-substrate: 0.457
CYP3A4-inhibitor: 0.371 CYP3A4-substrate: 0.227

ADMET: Excretion

Clearance (CL): 11.566 Half-life (T1/2): 0.115

ADMET: Toxicity

hERG Blockers: 0.011 Human Hepatotoxicity (H-HT): 0.713
Drug-inuced Liver Injury (DILI): 0.025 AMES Toxicity: 0.002
Rat Oral Acute Toxicity: 0.009 Maximum Recommended Daily Dose: 0.043
Skin Sensitization: 0.738 Carcinogencity: 0.032
Eye Corrosion: 0.96 Eye Irritation: 0.984
Respiratory Toxicity: 0.064
*Note: the ADMET properties was calculated by ADMETlab 2.0. Reference: PMID: 33893803.

Similar Compounds*

Compounds similar to EMNPD with top10 similarity:

*Note: the compound similarity was calculated by RDKIT.