Natural Product: ENC001836

NPs Basic Information

Download MOL File
Name
Naphthalene, 1,2,3,4,4a,5,6,8a-octahydro-4a,8-dimethyl-2-(1-methylethenyl)-, [2R-(2alpha,4aalpha,8abeta)]-
Molecular Formula C15H24
IUPAC Name*
(3S,8aS)-5,8a-dimethyl-3-prop-1-en-2-yl-2,3,4,4a,7,8-hexahydro-1H-naphthalene
SMILES
CC1=CCC[C@@]2(C1C[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-/m0/s1
InChIKey
OZQAPQSEYFAMCY-LWEDLAQUSA-N
Synonyms
.alpha.-Selinene; Naphthalene, 1,2,3,4,4a,5,6,8a-octahydro-4a,8-dimethyl-2-(1-methylethenyl)-, [2R-(2.alpha.,4a.alpha.,8a.beta.)]-; 2-Isopropenyl-4a,8-dimethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalene #
CAS NA
PubChem CID 6432455
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: -4.5 MDCK Permeability: 0.00001340
Pgp-inhibitor: 0.017 Pgp-substrate: 0.001
Human Intestinal Absorption (HIA): 0.004 20% Bioavailability (F20%): 0.924
30% Bioavailability (F30%): 0.521

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.674 Plasma Protein Binding (PPB): 94.05%
Volume Distribution (VD): 4.05 Fu: 4.71%

ADMET: Metabolism

CYP1A2-inhibitor: 0.451 CYP1A2-substrate: 0.75
CYP2C19-inhibitor: 0.424 CYP2C19-substrate: 0.896
CYP2C9-inhibitor: 0.314 CYP2C9-substrate: 0.69
CYP2D6-inhibitor: 0.048 CYP2D6-substrate: 0.898
CYP3A4-inhibitor: 0.475 CYP3A4-substrate: 0.29

ADMET: Excretion

Clearance (CL): 10.527 Half-life (T1/2): 0.068

ADMET: Toxicity

hERG Blockers: 0.041 Human Hepatotoxicity (H-HT): 0.431
Drug-inuced Liver Injury (DILI): 0.068 AMES Toxicity: 0.011
Rat Oral Acute Toxicity: 0.019 Maximum Recommended Daily Dose: 0.547
Skin Sensitization: 0.665 Carcinogencity: 0.349
Eye Corrosion: 0.942 Eye Irritation: 0.975
Respiratory Toxicity: 0.292
*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
ENC002073 1.000 D0B4RU 0.235
ENC000332 1.000 D0A2AJ 0.230
ENC001079 0.577 D04GJN 0.225
ENC002990 0.439 D0I2SD 0.225
ENC001832 0.414 D07BSQ 0.221
ENC001924 0.414 D0F1UL 0.221
ENC002248 0.410 D06AEO 0.217
ENC005497 0.410 D0SC8F 0.217
ENC005066 0.410 D07QKN 0.217
ENC002124 0.410 D04SFH 0.211
*Note: the compound similarity was calculated by RDKIT.