NPs Basic Information
|
Name |
Silphinene
|
| Molecular Formula | C15H24 | |
| IUPAC Name* |
(1R,5S,8R,11R)-5,7,7,11-tetramethyltricyclo[6.3.0.01,5]undec-2-ene
|
|
| SMILES |
C[C@@H]1CC[C@H]2[C@]13C=CC[C@]3(CC2(C)C)C
|
|
| InChI |
InChI=1S/C15H24/c1-11-6-7-12-13(2,3)10-14(4)8-5-9-15(11,12)14/h5,9,11-12H,6-8,10H2,1-4H3/t11-,12-,14+,15+/m1/s1
|
|
| InChIKey |
VHIAMHVUKUKCHP-UXOAXIEHSA-N
|
|
| Synonyms |
silphinene; CHEMBL458374
|
|
| CAS | NA | |
| PubChem CID | 44567200 | |
| ChEMBL ID | CHEMBL458374 |
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification: |
|
|
|---|
——————————————————————————————————————————
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 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: | 0 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 0.0 | Aromatic Rings: | 3 |
| Heavy Atoms: | 15 | QED Weighted: | 0.491 |
——————————————————————————————————————————
NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.649 | MDCK Permeability: | 0.00002910 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0 |
| Human Intestinal Absorption (HIA): | 0.007 | 20% Bioavailability (F20%): | 0.002 |
| 30% Bioavailability (F30%): | 0.048 |
——————————————————————————————————————————
ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.135 | Plasma Protein Binding (PPB): | 88.88% |
| Volume Distribution (VD): | 1.001 | Fu: | 18.89% |
——————————————————————————————————————————
ADMET: Metabolism
| CYP1A2-inhibitor: | 0.462 | CYP1A2-substrate: | 0.508 |
| CYP2C19-inhibitor: | 0.464 | CYP2C19-substrate: | 0.92 |
| CYP2C9-inhibitor: | 0.404 | CYP2C9-substrate: | 0.769 |
| CYP2D6-inhibitor: | 0.09 | CYP2D6-substrate: | 0.475 |
| CYP3A4-inhibitor: | 0.487 | CYP3A4-substrate: | 0.293 |
——————————————————————————————————————————
ADMET: Excretion
| Clearance (CL): | 8.7 | Half-life (T1/2): | 0.215 |
——————————————————————————————————————————
ADMET: Toxicity
| hERG Blockers: | 0.022 | Human Hepatotoxicity (H-HT): | 0.097 |
| Drug-inuced Liver Injury (DILI): | 0.023 | AMES Toxicity: | 0.003 |
| Rat Oral Acute Toxicity: | 0.038 | Maximum Recommended Daily Dose: | 0.819 |
| Skin Sensitization: | 0.925 | Carcinogencity: | 0.038 |
| Eye Corrosion: | 0.959 | Eye Irritation: | 0.95 |
| Respiratory Toxicity: | 0.549 |
——————————————————————————————————————————
*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 | ||
| ENC001831 |  |
0.390 | D0V8HA |  |
0.281 | ||
| ENC001893 |  |
0.377 | D0D2TN |  |
0.239 | ||
| ENC001172 |  |
0.377 | D0H1QY |  |
0.228 | ||
| ENC002989 |  |
0.367 | D0P0HT |  |
0.215 | ||
| ENC003215 |  |
0.367 | D0Z1XD |  |
0.214 | ||
| ENC003477 |  |
0.333 | D0I5DS |  |
0.213 | ||
| ENC003049 |  |
0.328 | D04GJN |  |
0.211 | ||
| ENC001810 |  |
0.328 | D0I2SD |  |
0.211 | ||
| ENC002267 |  |
0.323 | D07DVK |  |
0.208 | ||
| ENC001834 |  |
0.323 | D0IT2G |  |
0.208 | ||