NPs Basic Information
|
Name |
alpha-Vetispirene
|
| Molecular Formula | C15H22 | |
| IUPAC Name* |
(5S,6R)-6,10-dimethyl-3-prop-1-en-2-ylspiro[4.5]deca-3,9-diene
|
|
| SMILES |
C[C@@H]1CCC=C([C@@]12CCC(=C2)C(=C)C)C
|
|
| InChI |
InChI=1S/C15H22/c1-11(2)14-8-9-15(10-14)12(3)6-5-7-13(15)4/h6,10,13H,1,5,7-9H2,2-4H3/t13-,15+/m1/s1
|
|
| InChIKey |
KEVTZKPBXQTBSV-HIFRSBDPSA-N
|
|
| Synonyms |
alpha-Vetispirene; 28908-28-3
|
|
| CAS | NA | |
| PubChem CID | 11298626 | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification: |
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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: | 202.33 | ALogp: | 4.8 |
| 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: | 0.519 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.477 | MDCK Permeability: | 0.00001330 |
| Pgp-inhibitor: | 0.015 | Pgp-substrate: | 0 |
| Human Intestinal Absorption (HIA): | 0.002 | 20% Bioavailability (F20%): | 0.126 |
| 30% Bioavailability (F30%): | 0.214 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.057 | Plasma Protein Binding (PPB): | 94.10% |
| Volume Distribution (VD): | 2.23 | Fu: | 5.54% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.956 | CYP1A2-substrate: | 0.465 |
| CYP2C19-inhibitor: | 0.838 | CYP2C19-substrate: | 0.831 |
| CYP2C9-inhibitor: | 0.549 | CYP2C9-substrate: | 0.503 |
| CYP2D6-inhibitor: | 0.755 | CYP2D6-substrate: | 0.176 |
| CYP3A4-inhibitor: | 0.532 | CYP3A4-substrate: | 0.345 |
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ADMET: Excretion
| Clearance (CL): | 14.089 | Half-life (T1/2): | 0.236 |
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ADMET: Toxicity
| hERG Blockers: | 0.157 | Human Hepatotoxicity (H-HT): | 0.58 |
| Drug-inuced Liver Injury (DILI): | 0.029 | AMES Toxicity: | 0.006 |
| Rat Oral Acute Toxicity: | 0.123 | Maximum Recommended Daily Dose: | 0.543 |
| Skin Sensitization: | 0.956 | Carcinogencity: | 0.339 |
| Eye Corrosion: | 0.898 | Eye Irritation: | 0.925 |
| Respiratory Toxicity: | 0.867 |
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*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 | ||
| ENC001815 |  |
0.390 | D04GJN |  |
0.211 | ||
| ENC001832 |  |
0.390 | D0F1UL |  |
0.207 | ||
| ENC001924 |  |
0.390 | D0K7LU |  |
0.200 | ||
| ENC000786 |  |
0.367 | D0V2JK |  |
0.198 | ||
| ENC002392 |  |
0.367 | D0I2SD |  |
0.198 | ||
| ENC002403 |  |
0.360 | D04SFH |  |
0.198 | ||
| ENC002420 |  |
0.355 | D0A2AJ |  |
0.197 | ||
| ENC003095 |  |
0.349 | D0WO8W |  |
0.197 | ||
| ENC001813 |  |
0.344 | D0O1UZ |  |
0.195 | ||
| ENC000963 |  |
0.333 | D07BSQ |  |
0.193 | ||