Natural Product: ENC000332

NPs Basic Information

Download MOL File
Name
7-epi-alpha-Selinene
Molecular Formula C15H24
IUPAC Name*
5,8a-dimethyl-3-prop-1-en-2-yl-2,3,4,4a,7,8-hexahydro-1H-naphthalene
SMILES
CC1=CCCC2(C1CC(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
InChIKey
OZQAPQSEYFAMCY-UHFFFAOYSA-N
Synonyms
a-selinene; a-Eudesmene; epi-a-Selinene; 3,11-Eudesmadiene; (-)-alpha-Selinene; 7-epi-.alpha.-Selinene; 7-epi--.alpha.-selinene; FT-0622200; Naphthalene, 3,4,4a,5,6,7,8,8a-octahydro-7-isopropylene-1,4a-dimethyl-; 1,4a-dimethyl-7-(1-methylethenyl)-3,4,4a,5,6,7,8,8a-octahydronaphthalene; 4a,8-dimethyl-2-(prop-1-en-2-yl)-1,2,3,4,4a,5,6,8a-octahydronaphthalene
CAS 35387-23-6
PubChem CID 10123
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

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: 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: -4.471 MDCK Permeability: 0.00001270
Pgp-inhibitor: 0.023 Pgp-substrate: 0
Human Intestinal Absorption (HIA): 0.004 20% Bioavailability (F20%): 0.801
30% Bioavailability (F30%): 0.284

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.809 Plasma Protein Binding (PPB): 94.70%
Volume Distribution (VD): 3.277 Fu: 3.59%

ADMET: Metabolism

CYP1A2-inhibitor: 0.385 CYP1A2-substrate: 0.741
CYP2C19-inhibitor: 0.324 CYP2C19-substrate: 0.924
CYP2C9-inhibitor: 0.286 CYP2C9-substrate: 0.739
CYP2D6-inhibitor: 0.036 CYP2D6-substrate: 0.899
CYP3A4-inhibitor: 0.382 CYP3A4-substrate: 0.293

ADMET: Excretion

Clearance (CL): 13.979 Half-life (T1/2): 0.064

ADMET: Toxicity

hERG Blockers: 0.031 Human Hepatotoxicity (H-HT): 0.497
Drug-inuced Liver Injury (DILI): 0.031 AMES Toxicity: 0.008
Rat Oral Acute Toxicity: 0.021 Maximum Recommended Daily Dose: 0.5
Skin Sensitization: 0.15 Carcinogencity: 0.211
Eye Corrosion: 0.573 Eye Irritation: 0.933
Respiratory Toxicity: 0.444
*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
ENC001836 1.000 D0B4RU 0.235
ENC001079 0.577 D0A2AJ 0.230
ENC002990 0.439 D04GJN 0.225
ENC001832 0.414 D0I2SD 0.225
ENC002248 0.410 D07BSQ 0.221
ENC005066 0.410 D0F1UL 0.221
ENC002124 0.410 D06AEO 0.217
ENC005497 0.410 D0SC8F 0.217
ENC003367 0.403 D07QKN 0.217
ENC003255 0.390 D04SFH 0.211
*Note: the compound similarity was calculated by RDKIT.