NPs Basic Information
|
Name |
(1R,2S,7S,8S,9S,10S)-2,6,6,9-tetramethyltetracyclo[5.4.0.02,9.08,10]undecane
|
| Molecular Formula | C15H24 | |
| IUPAC Name* |
(1R,2S,7S,8S,9S,10S)-2,6,6,9-tetramethyltetracyclo[5.4.0.02,9.08,10]undecane
|
|
| SMILES |
C[C@]12CCCC([C@H]3[C@H]1C[C@H]4[C@@H]3[C@@]24C)(C)C
|
|
| InChI |
InChI=1S/C15H24/c1-13(2)6-5-7-14(3)9-8-10-12(11(9)13)15(10,14)4/h9-12H,5-8H2,1-4H3/t9-,10+,11+,12+,14+,15+/m1/s1
|
|
| InChIKey |
WCEIQUQVIOGRBF-YLHZTVIJSA-N
|
|
| Synonyms |
Longicyclene; 1137-12-8
|
|
| CAS | 1137-12-8 | |
| PubChem CID | 98459467 | |
| 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: | 0 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 0.0 | Aromatic Rings: | 5 |
| Heavy Atoms: | 15 | QED Weighted: | 0.536 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.607 | MDCK Permeability: | 0.00003290 |
| Pgp-inhibitor: | 0.05 | Pgp-substrate: | 0 |
| Human Intestinal Absorption (HIA): | 0.005 | 20% Bioavailability (F20%): | 0.433 |
| 30% Bioavailability (F30%): | 0.656 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.691 | Plasma Protein Binding (PPB): | 87.25% |
| Volume Distribution (VD): | 1.188 | Fu: | 17.83% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.795 | CYP1A2-substrate: | 0.478 |
| CYP2C19-inhibitor: | 0.338 | CYP2C19-substrate: | 0.913 |
| CYP2C9-inhibitor: | 0.289 | CYP2C9-substrate: | 0.144 |
| CYP2D6-inhibitor: | 0.025 | CYP2D6-substrate: | 0.283 |
| CYP3A4-inhibitor: | 0.474 | CYP3A4-substrate: | 0.462 |
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ADMET: Excretion
| Clearance (CL): | 17.331 | Half-life (T1/2): | 0.105 |
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ADMET: Toxicity
| hERG Blockers: | 0.617 | Human Hepatotoxicity (H-HT): | 0.264 |
| Drug-inuced Liver Injury (DILI): | 0.517 | AMES Toxicity: | 0.011 |
| Rat Oral Acute Toxicity: | 0.938 | Maximum Recommended Daily Dose: | 0.054 |
| Skin Sensitization: | 0.892 | Carcinogencity: | 0.622 |
| Eye Corrosion: | 0.992 | Eye Irritation: | 0.927 |
| Respiratory Toxicity: | 0.961 |
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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 | ||
| ENC002221 |  |
0.527 | D0U3GL |  |
0.275 | ||
| ENC001140 |  |
0.464 | D0I2SD |  |
0.267 | ||
| ENC001299 |  |
0.417 | D0Z1XD |  |
0.259 | ||
| ENC002543 |  |
0.414 | D0Q6NZ |  |
0.259 | ||
| ENC001350 |  |
0.387 | D0V8HA |  |
0.259 | ||
| ENC003088 |  |
0.377 | D08QKJ |  |
0.253 | ||
| ENC001193 |  |
0.373 | D0L2LS |  |
0.247 | ||
| ENC001196 |  |
0.371 | D06AEO |  |
0.244 | ||
| ENC002923 |  |
0.354 | D0P0HT |  |
0.242 | ||
| ENC002921 |  |
0.344 | D0D2TN |  |
0.239 | ||