NPs Basic Information
|
Name |
(4S)-1-methyl-4-[(1S,2R)-1-methyl-2-prop-1-en-2-ylcyclobutyl]cyclohexene
|
| Molecular Formula | C15H24 | |
| IUPAC Name* |
(4S)-1-methyl-4-[(1S,2R)-1-methyl-2-prop-1-en-2-ylcyclobutyl]cyclohexene
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|
| SMILES |
CC1=CC[C@H](CC1)[C@@]2(CC[C@@H]2C(=C)C)C
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|
| InChI |
InChI=1S/C15H24/c1-11(2)14-9-10-15(14,4)13-7-5-12(3)6-8-13/h5,13-14H,1,6-10H2,2-4H3/t13-,14-,15+/m1/s1
|
|
| InChIKey |
UKALNKISFJHNPX-KFWWJZLASA-N
|
|
| Synonyms |
Cumacrene
|
|
| CAS | NA | |
| PubChem CID | 102344039 | |
| 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: | 5.1 |
| 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: | 0.545 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.463 | MDCK Permeability: | 0.00001720 |
| Pgp-inhibitor: | 0.528 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.003 | 20% Bioavailability (F20%): | 0.912 |
| 30% Bioavailability (F30%): | 0.302 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.135 | Plasma Protein Binding (PPB): | 94.14% |
| Volume Distribution (VD): | 4.15 | Fu: | 4.87% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.834 | CYP1A2-substrate: | 0.397 |
| CYP2C19-inhibitor: | 0.413 | CYP2C19-substrate: | 0.852 |
| CYP2C9-inhibitor: | 0.263 | CYP2C9-substrate: | 0.667 |
| CYP2D6-inhibitor: | 0.067 | CYP2D6-substrate: | 0.834 |
| CYP3A4-inhibitor: | 0.327 | CYP3A4-substrate: | 0.246 |
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ADMET: Excretion
| Clearance (CL): | 14.608 | Half-life (T1/2): | 0.15 |
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ADMET: Toxicity
| hERG Blockers: | 0.058 | Human Hepatotoxicity (H-HT): | 0.449 |
| Drug-inuced Liver Injury (DILI): | 0.093 | AMES Toxicity: | 0.004 |
| Rat Oral Acute Toxicity: | 0.033 | Maximum Recommended Daily Dose: | 0.391 |
| Skin Sensitization: | 0.944 | Carcinogencity: | 0.574 |
| Eye Corrosion: | 0.966 | Eye Irritation: | 0.96 |
| Respiratory Toxicity: | 0.313 |
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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 | ||
| ENC002990 |  |
0.519 | D0B4RU |  |
0.296 | ||
| ENC002392 |  |
0.519 | D07BSQ |  |
0.280 | ||
| ENC000786 |  |
0.519 | D0F1UL |  |
0.280 | ||
| ENC001066 |  |
0.478 | D04SFH |  |
0.253 | ||
| ENC000555 |  |
0.478 | D00VZZ |  |
0.250 | ||
| ENC000860 |  |
0.475 | D02CJX |  |
0.247 | ||
| ENC000332 |  |
0.390 | D0T7ZQ |  |
0.247 | ||
| ENC001437 |  |
0.390 | D04GJN |  |
0.239 | ||
| ENC001836 |  |
0.390 | D0K0EK |  |
0.235 | ||
| ENC001832 |  |
0.390 | D06XMU |  |
0.235 | ||