NPs Basic Information
|
Name |
Bicyclo[5.3.0]decane, 2-methylene-5-(1-methylvinyl)-8-methyl-
|
| Molecular Formula | C15H24 | |
| IUPAC Name* |
3-methyl-8-methylidene-5-prop-1-en-2-yl-2,3,3a,4,5,6,7,8a-octahydro-1H-azulene
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|
| SMILES |
CC1CCC2C1CC(CCC2=C)C(=C)C
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|
| InChI |
InChI=1S/C15H24/c1-10(2)13-7-5-11(3)14-8-6-12(4)15(14)9-13/h12-15H,1,3,5-9H2,2,4H3
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|
| InChIKey |
XPMNUVZBXVZTSW-UHFFFAOYSA-N
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|
| Synonyms |
Bicyclo[5.3.0]decane, 2-methylene-5-(1-methylvinyl)-8-methyl-; 7-Isopropenyl-1-methyl-4-methylenedecahydroazulene #; 2-methylene-5-(1-methylvinyl)-8-methyl-bicyclo[5.3.0]decane
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|
| CAS | NA | |
| PubChem CID | 564533 | |
| 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: | 204.35 | ALogp: | 5.3 |
| 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: | 0.524 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.511 | MDCK Permeability: | 0.00001410 |
| Pgp-inhibitor: | 0.002 | Pgp-substrate: | 0 |
| Human Intestinal Absorption (HIA): | 0.003 | 20% Bioavailability (F20%): | 0.323 |
| 30% Bioavailability (F30%): | 0.015 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.974 | Plasma Protein Binding (PPB): | 88.02% |
| Volume Distribution (VD): | 1.941 | Fu: | 7.21% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.458 | CYP1A2-substrate: | 0.785 |
| CYP2C19-inhibitor: | 0.142 | CYP2C19-substrate: | 0.876 |
| CYP2C9-inhibitor: | 0.359 | CYP2C9-substrate: | 0.654 |
| CYP2D6-inhibitor: | 0.017 | CYP2D6-substrate: | 0.91 |
| CYP3A4-inhibitor: | 0.346 | CYP3A4-substrate: | 0.52 |
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ADMET: Excretion
| Clearance (CL): | 10.393 | Half-life (T1/2): | 0.054 |
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ADMET: Toxicity
| hERG Blockers: | 0.038 | Human Hepatotoxicity (H-HT): | 0.292 |
| Drug-inuced Liver Injury (DILI): | 0.258 | AMES Toxicity: | 0.016 |
| Rat Oral Acute Toxicity: | 0.047 | Maximum Recommended Daily Dose: | 0.493 |
| Skin Sensitization: | 0.041 | Carcinogencity: | 0.3 |
| Eye Corrosion: | 0.01 | Eye Irritation: | 0.291 |
| Respiratory Toxicity: | 0.299 |
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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 | ||
| ENC000808 |  |
0.491 | D06CGB |  |
0.233 | ||
| ENC001816 |  |
0.489 | D0T7ZQ |  |
0.233 | ||
| ENC000411 |  |
0.458 | D02KIU |  |
0.227 | ||
| ENC003084 |  |
0.439 | D04SFH |  |
0.225 | ||
| ENC001079 |  |
0.414 | D0I2SD |  |
0.225 | ||
| ENC000787 |  |
0.414 | D07BSQ |  |
0.221 | ||
| ENC001619 |  |
0.390 | D0SC8F |  |
0.217 | ||
| ENC000839 |  |
0.390 | D0R2KY |  |
0.214 | ||
| ENC001924 |  |
0.367 | D0S3WH |  |
0.213 | ||
| ENC001832 |  |
0.367 | D04VIS |  |
0.211 | ||