NPs Basic Information
|
Name |
(1R,2S,5S)-2,6,6-Trimethyl-1-(prop-1-en-2-yl)-2-vinylbicyclo[3.2.0]heptane
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| Molecular Formula | C15H24 | |
| IUPAC Name* |
2-ethenyl-2,6,6-trimethyl-1-prop-1-en-2-ylbicyclo[3.2.0]heptane
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|
| SMILES |
CC(=C)C12CC(C1CCC2(C)C=C)(C)C
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|
| InChI |
InChI=1S/C15H24/c1-7-14(6)9-8-12-13(4,5)10-15(12,14)11(2)3/h7,12H,1-2,8-10H2,3-6H3
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| InChIKey |
UAOBSVDFJSNTLJ-UHFFFAOYSA-N
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|
| Synonyms |
Panaxene; (1R,2S,5S)-2,6,6-Trimethyl-1-(prop-1-en-2-yl)-2-vinylbicyclo[3.2.0]heptane; Bicyclo[3.2.0]heptane, 2-ethenyl-2,6,6-trimethyl-1-(1-methylethenyl)-, (1R,2S,5S)-
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|
| CAS | NA | |
| PubChem CID | 73797126 | |
| 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: | 5.8 |
| HBD: | 0 | HBA: | 0 |
| Rotatable Bonds: | 2 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 0.0 | Aromatic Rings: | 2 |
| Heavy Atoms: | 15 | QED Weighted: | 0.552 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.637 | MDCK Permeability: | 0.00001800 |
| Pgp-inhibitor: | 0.255 | Pgp-substrate: | 0 |
| Human Intestinal Absorption (HIA): | 0.011 | 20% Bioavailability (F20%): | 0.107 |
| 30% Bioavailability (F30%): | 0.003 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.244 | Plasma Protein Binding (PPB): | 85.88% |
| Volume Distribution (VD): | 2.056 | Fu: | 13.48% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.077 | CYP1A2-substrate: | 0.721 |
| CYP2C19-inhibitor: | 0.431 | CYP2C19-substrate: | 0.947 |
| CYP2C9-inhibitor: | 0.264 | CYP2C9-substrate: | 0.609 |
| CYP2D6-inhibitor: | 0.195 | CYP2D6-substrate: | 0.63 |
| CYP3A4-inhibitor: | 0.628 | CYP3A4-substrate: | 0.482 |
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ADMET: Excretion
| Clearance (CL): | 6.097 | Half-life (T1/2): | 0.066 |
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ADMET: Toxicity
| hERG Blockers: | 0.006 | Human Hepatotoxicity (H-HT): | 0.05 |
| Drug-inuced Liver Injury (DILI): | 0.019 | AMES Toxicity: | 0.009 |
| Rat Oral Acute Toxicity: | 0.059 | Maximum Recommended Daily Dose: | 0.235 |
| Skin Sensitization: | 0.05 | Carcinogencity: | 0.063 |
| Eye Corrosion: | 0.936 | Eye Irritation: | 0.959 |
| Respiratory Toxicity: | 0.908 |
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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 |  |
0.339 | D0H1QY |  |
0.259 | ||
| ENC003102 |  |
0.338 | D0V8HA |  |
0.246 | ||
| ENC002266 |  |
0.333 | D0H2MO |  |
0.207 | ||
| ENC001925 |  |
0.322 | D01JEU |  |
0.190 | ||
| ENC001895 |  |
0.322 | D0I2SD |  |
0.189 | ||
| ENC001279 |  |
0.317 | D04GJN |  |
0.189 | ||
| ENC002645 |  |
0.311 | D07QKN |  |
0.183 | ||
| ENC002141 |  |
0.310 | D0P0HT |  |
0.181 | ||
| ENC001070 |  |
0.306 | D0Q6NZ |  |
0.180 | ||
| ENC002923 |  |
0.303 | D0U3GL |  |
0.176 | ||