NPs Basic Information

Name
alpha-Selinene
Molecular Formula C15H24
IUPAC Name*
(3R,4aR,8aR)-5,8a-dimethyl-3-prop-1-en-2-yl-2,3,4,4a,7,8-hexahydro-1H-naphthalene
SMILES
CC1=CCC[C@]2([C@H]1C[C@@H](CC2)C(=C)C)C
InChI
InChI=1S/C15H24/c1-11(2)13-7-9-15(4)8-5-6-12(3)14(15)10-13/h6,13-14H,1,5,7-10H2,2-4H3/t13-,14+,15-/m1/s1
InChIKey
OZQAPQSEYFAMCY-QLFBSQMISA-N
Synonyms
ALPHA-SELINENE; 473-13-2; Eudesma-3,11-diene; alpha-Selinine; 99ZHA8F274; (2R-(2alpha,4aalpha,8abeta))-1,2,3,4,4a,5,6,8a-Octahydro-4a,8-dimethyl-2-(1-methylethenyl)naphthalene; (2R,4aR,8aR)-4a,8-dimethyl-2-(prop-1-en-2-yl)-1,2,3,4,4a,5,6,8a-octahydronaphthalene; (3R,4aR,8aR)-5,8a-dimethyl-3-prop-1-en-2-yl-2,3,4,4a,7,8-hexahydro-1H-naphthalene; 2-Isopropenyl-4a,8-dimethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalene; alpha-celinene; UNII-99ZHA8F274; SELINA-3,11-DIENE; (-)-.ALPHA.-SELINENE; CHEBI:59961; DTXSID50963792; .ALPHA.-SELINENE, (-)-; Naphthalene, 1,2,3,4,4a,5,6,8a-octahydro-4a,8-dimethyl-2-(1-methylethenyl)-, (2R-(2alpha,4aalpha,8abeta))-; XS174882; C22044; Q7448480; (2R-(2.ALPHA.,4A.ALPHA.,8A.BETA.))-1,2,3,4,4A,5,6,8A-OCTAHYDRO-4A,8-DIMETHYL-2-(1-METHYLETHENYL)NAPHTHALENE; NAPHTHALENE, 1,2,3,4,4A,5,6,8A-OCTAHYDRO-4A,8-DIMETHYL-2-(1-METHYLETHENYL)-, (2R,4AR,8AR)-
CAS 473-13-2
PubChem CID 10856614
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: Eudesmane, isoeudesmane o

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: 5.2
HBD: 0 HBA: 0
Rotatable Bonds: 1 Lipinski's rule of five: Accepted
Polar Surface Area: 0.0 Aromatic Rings: 2
Heavy Atoms: 15 QED Weighted: 0.518

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.536 MDCK Permeability: 0.00001790
Pgp-inhibitor: 0.207 Pgp-substrate: 0.001
Human Intestinal Absorption (HIA): 0.003 20% Bioavailability (F20%): 0.929
30% Bioavailability (F30%): 0.943

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.06 Plasma Protein Binding (PPB): 95.71%
Volume Distribution (VD): 2.375 Fu: 2.79%

ADMET: Metabolism

CYP1A2-inhibitor: 0.527 CYP1A2-substrate: 0.538
CYP2C19-inhibitor: 0.343 CYP2C19-substrate: 0.904
CYP2C9-inhibitor: 0.216 CYP2C9-substrate: 0.461
CYP2D6-inhibitor: 0.061 CYP2D6-substrate: 0.768
CYP3A4-inhibitor: 0.47 CYP3A4-substrate: 0.301

ADMET: Excretion

Clearance (CL): 11.037 Half-life (T1/2): 0.141

ADMET: Toxicity

hERG Blockers: 0.026 Human Hepatotoxicity (H-HT): 0.279
Drug-inuced Liver Injury (DILI): 0.046 AMES Toxicity: 0.003
Rat Oral Acute Toxicity: 0.016 Maximum Recommended Daily Dose: 0.235
Skin Sensitization: 0.583 Carcinogencity: 0.138
Eye Corrosion: 0.967 Eye Irritation: 0.978
Respiratory Toxicity: 0.107
*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.