NPs Basic Information
|
Name |
Bicyclo[5.2.0]nonane, 4-methylene-2,8,8-trimethyl-2-vinyl-
|
| Molecular Formula | C15H24 | |
| IUPAC Name* |
2-ethenyl-2,8,8-trimethyl-4-methylidenebicyclo[5.2.0]nonane
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|
| SMILES |
CC1(CC2C1CCC(=C)CC2(C)C=C)C
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|
| InChI |
InChI=1S/C15H24/c1-6-15(5)9-11(2)7-8-12-13(15)10-14(12,3)4/h6,12-13H,1-2,7-10H2,3-5H3
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|
| InChIKey |
CRBWFYUUQIATHW-UHFFFAOYSA-N
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|
| Synonyms |
Bicyclo[5.2.0]nonane, 4-methylene-2,8,8-trimethyl-2-vinyl-; 4-methylene-2,8,8-trimethyl-2-vinyl-bicyclo[5.2.0]nonane; 2,8,8-Trimethyl-4-methylene-2-vinylbicyclo[5.2.0]nonane #
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|
| CAS | NA | |
| PubChem CID | 557143 | |
| 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: | 5.0 |
| 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: | -4.599 | MDCK Permeability: | 0.00001800 |
| Pgp-inhibitor: | 0.096 | Pgp-substrate: | 0 |
| Human Intestinal Absorption (HIA): | 0.003 | 20% Bioavailability (F20%): | 0.689 |
| 30% Bioavailability (F30%): | 0.095 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.857 | Plasma Protein Binding (PPB): | 89.71% |
| Volume Distribution (VD): | 1.375 | Fu: | 6.63% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.246 | CYP1A2-substrate: | 0.582 |
| CYP2C19-inhibitor: | 0.4 | CYP2C19-substrate: | 0.924 |
| CYP2C9-inhibitor: | 0.372 | CYP2C9-substrate: | 0.689 |
| CYP2D6-inhibitor: | 0.124 | CYP2D6-substrate: | 0.891 |
| CYP3A4-inhibitor: | 0.746 | CYP3A4-substrate: | 0.331 |
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ADMET: Excretion
| Clearance (CL): | 5.453 | Half-life (T1/2): | 0.06 |
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ADMET: Toxicity
| hERG Blockers: | 0.016 | Human Hepatotoxicity (H-HT): | 0.102 |
| Drug-inuced Liver Injury (DILI): | 0.124 | AMES Toxicity: | 0.022 |
| Rat Oral Acute Toxicity: | 0.029 | Maximum Recommended Daily Dose: | 0.211 |
| Skin Sensitization: | 0.164 | Carcinogencity: | 0.092 |
| Eye Corrosion: | 0.254 | Eye Irritation: | 0.817 |
| Respiratory Toxicity: | 0.177 |
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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 | ||
| ENC001297 |  |
0.509 | D0H1QY |  |
0.255 | ||
| ENC001469 |  |
0.377 | D0L2LS |  |
0.250 | ||
| ENC001565 |  |
0.373 | D0D2VS |  |
0.247 | ||
| ENC001563 |  |
0.373 | D0V8HA |  |
0.241 | ||
| ENC001826 |  |
0.373 | D0Q6NZ |  |
0.233 | ||
| ENC002543 |  |
0.373 | D0Z1XD |  |
0.232 | ||
| ENC001630 |  |
0.373 | D0G8BV |  |
0.224 | ||
| ENC002256 |  |
0.339 | D0K0EK |  |
0.222 | ||
| ENC001663 |  |
0.328 | D0U3GL |  |
0.217 | ||
| ENC002141 |  |
0.324 | D0CZ1Q |  |
0.215 | ||