NPs Basic Information
|
Name |
(1S,2R,5R,7S,8S)-2,6,6,8-tetramethyltricyclo[5.3.1.01,5]undecan-5-ol
|
| Molecular Formula | C15H26O | |
| IUPAC Name* |
(1S,2R,5R,7S,8S)-2,6,6,8-tetramethyltricyclo[5.3.1.01,5]undecan-5-ol
|
|
| SMILES |
C[C@H]1CC[C@@]23C[C@@H]1C([C@@]2(CC[C@H]3C)O)(C)C
|
|
| InChI |
InChI=1S/C15H26O/c1-10-5-7-14-9-12(10)13(3,4)15(14,16)8-6-11(14)2/h10-12,16H,5-9H2,1-4H3/t10-,11+,12-,14-,15+/m0/s1
|
|
| InChIKey |
NDWXPZSIXZULJI-CUZKYEQNSA-N
|
|
| Synonyms |
NA
|
|
| CAS | NA | |
| PubChem CID | 91753532 | |
| 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: | 222.37 | ALogp: | 3.9 |
| HBD: | 1 | HBA: | 1 |
| Rotatable Bonds: | 0 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 20.2 | Aromatic Rings: | 3 |
| Heavy Atoms: | 16 | QED Weighted: | 0.647 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.618 | MDCK Permeability: | 0.00001640 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0.002 |
| Human Intestinal Absorption (HIA): | 0.008 | 20% Bioavailability (F20%): | 0.673 |
| 30% Bioavailability (F30%): | 0.977 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.148 | Plasma Protein Binding (PPB): | 95.47% |
| Volume Distribution (VD): | 1.18 | Fu: | 5.00% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.678 | CYP1A2-substrate: | 0.603 |
| CYP2C19-inhibitor: | 0.727 | CYP2C19-substrate: | 0.923 |
| CYP2C9-inhibitor: | 0.488 | CYP2C9-substrate: | 0.282 |
| CYP2D6-inhibitor: | 0.042 | CYP2D6-substrate: | 0.426 |
| CYP3A4-inhibitor: | 0.574 | CYP3A4-substrate: | 0.502 |
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ADMET: Excretion
| Clearance (CL): | 9.763 | Half-life (T1/2): | 0.103 |
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ADMET: Toxicity
| hERG Blockers: | 0.083 | Human Hepatotoxicity (H-HT): | 0.462 |
| Drug-inuced Liver Injury (DILI): | 0.103 | AMES Toxicity: | 0.008 |
| Rat Oral Acute Toxicity: | 0.767 | Maximum Recommended Daily Dose: | 0.386 |
| Skin Sensitization: | 0.811 | Carcinogencity: | 0.836 |
| Eye Corrosion: | 0.566 | Eye Irritation: | 0.44 |
| Respiratory Toxicity: | 0.973 |
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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 | ||
| ENC001172 |  |
0.433 | D0I2SD |  |
0.291 | ||
| ENC001893 |  |
0.433 | D0N6FH |  |
0.286 | ||
| ENC003219 |  |
0.389 | D0L2LS |  |
0.286 | ||
| ENC001196 |  |
0.381 | D0U3GL |  |
0.284 | ||
| ENC004724 |  |
0.368 | D0Z1XD |  |
0.284 | ||
| ENC004726 |  |
0.368 | D04GJN |  |
0.276 | ||
| ENC002222 |  |
0.365 | D0V8HA |  |
0.271 | ||
| ENC004411 |  |
0.360 | D07QKN |  |
0.271 | ||
| ENC001810 |  |
0.359 | D0S3WH |  |
0.269 | ||
| ENC003049 |  |
0.359 | D0Q6NZ |  |
0.267 | ||