Natural Product: ENC000366

NPs Basic Information

Download MOL File
Name
Santene
Molecular Formula C9H14
IUPAC Name*
2,3-dimethylbicyclo[2.2.1]hept-2-ene
SMILES
CC1=C(C2CCC1C2)C
InChI
InChI=1S/C9H14/c1-6-7(2)9-4-3-8(6)5-9/h8-9H,3-5H2,1-2H3
InChIKey
LSIXBBPOJBJQHN-UHFFFAOYSA-N
Synonyms
SANTENE; Santen; 2,3-Dimethylbicyclo[2.2.1]hept-2-ene; 529-16-8; 2-Norbornene, 2,3-dimethyl-; 2,3-dimethyl-2-norbornene; 2,3-Dimethylbicyclo(2.2.1)hept-2-ene; 2,3-Dimethyl-Bicyclo(2.2.1)hept-2-ene; 2,3-dimethyl-bicyclo[2.2.1]hept-2-ene; Bicyclo(2.2.1)hept-2-ene, 2,3-dimethyl-; Bicyclo[2.2.1]hept-2-ene, 2,3-dimethyl-; dimethylnorbornene; DTXSID20870585; CHEBI:184421; ALBB-035088; SANTENE;2,3-dimethyl-2-Norbornene; 2,3-dimethylbicyclo[2.2.1]-2-heptene; 2,3-dimethylbicyclo[2.2.1]-hept-2-ene; 2,3-Dimethylbicyclo[2.2.1]hept-2-ene #
CAS 529-16-8
PubChem CID 10720
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Hydrocarbons
      • Class: Unsaturated hydrocarbons
        • Subclass: Branched unsaturated hydr
          • Direct Parent: Branched unsaturated hydr

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: 122.21 ALogp: 2.2
HBD: 0 HBA: 0
Rotatable Bonds: 0 Lipinski's rule of five: Accepted
Polar Surface Area: 0.0 Aromatic Rings: 2
Heavy Atoms: 9 QED Weighted: 0.431

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.403 MDCK Permeability: 0.00002680
Pgp-inhibitor: 0.001 Pgp-substrate: 0.147
Human Intestinal Absorption (HIA): 0.007 20% Bioavailability (F20%): 0.003
30% Bioavailability (F30%): 0.01

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.948 Plasma Protein Binding (PPB): 96.03%
Volume Distribution (VD): 3.648 Fu: 2.71%

ADMET: Metabolism

CYP1A2-inhibitor: 0.558 CYP1A2-substrate: 0.914
CYP2C19-inhibitor: 0.216 CYP2C19-substrate: 0.901
CYP2C9-inhibitor: 0.166 CYP2C9-substrate: 0.869
CYP2D6-inhibitor: 0.024 CYP2D6-substrate: 0.904
CYP3A4-inhibitor: 0.169 CYP3A4-substrate: 0.4

ADMET: Excretion

Clearance (CL): 16.857 Half-life (T1/2): 0.205

ADMET: Toxicity

hERG Blockers: 0.038 Human Hepatotoxicity (H-HT): 0.254
Drug-inuced Liver Injury (DILI): 0.071 AMES Toxicity: 0.009
Rat Oral Acute Toxicity: 0.035 Maximum Recommended Daily Dose: 0.089
Skin Sensitization: 0.32 Carcinogencity: 0.334
Eye Corrosion: 0.9 Eye Irritation: 0.977
Respiratory Toxicity: 0.764
*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
ENC000151 0.333 D04CSZ 0.227
ENC000791 0.256 D0V8HA 0.213
ENC001331 0.250 D07GRH 0.196
ENC002374 0.245 D0LM4A 0.177
ENC000808 0.245 D0H1QY 0.174
ENC001346 0.239 D0A2AJ 0.172
ENC000482 0.238 D0WO8W 0.172
ENC000613 0.238 D03DVJ 0.167
ENC001887 0.237 D07QKN 0.163
ENC000950 0.227 D09RHQ 0.157
*Note: the compound similarity was calculated by RDKIT.