NPs Basic Information
|
Name |
(1S,2R,7S,8S,9S)-2,6,6,9-Tetramethyltricyclo[5.4.0.02,9]undecan-8-ol
|
| Molecular Formula | C15H26O | |
| IUPAC Name* |
(1S,2R,7S,8S,9S)-2,6,6,9-tetramethyltricyclo[5.4.0.02,9]undecan-8-ol
|
|
| SMILES |
C[C@@]12CCCC([C@@H]3[C@@H]1CC[C@@]2([C@H]3O)C)(C)C
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|
| InChI |
InChI=1S/C15H26O/c1-13(2)7-5-8-14(3)10-6-9-15(14,4)12(16)11(10)13/h10-12,16H,5-9H2,1-4H3/t10-,11+,12-,14+,15+/m0/s1
|
|
| InChIKey |
MNNFKQAYXGEKFA-SZWZKDINSA-N
|
|
| Synonyms |
Longiborneol; (1S,2R,7S,8S,9S)-2,6,6,9-Tetramethyltricyclo[5.4.0.02,9]undecan-8-ol
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|
| CAS | NA | |
| PubChem CID | 12304755 | |
| 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: | 4.5 |
| 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: | -4.552 | MDCK Permeability: | 0.00001660 |
| Pgp-inhibitor: | 0.463 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.004 | 20% Bioavailability (F20%): | 0.88 |
| 30% Bioavailability (F30%): | 0.486 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.417 | Plasma Protein Binding (PPB): | 90.48% |
| Volume Distribution (VD): | 1.002 | Fu: | 12.41% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.176 | CYP1A2-substrate: | 0.472 |
| CYP2C19-inhibitor: | 0.116 | CYP2C19-substrate: | 0.922 |
| CYP2C9-inhibitor: | 0.178 | CYP2C9-substrate: | 0.216 |
| CYP2D6-inhibitor: | 0.021 | CYP2D6-substrate: | 0.291 |
| CYP3A4-inhibitor: | 0.223 | CYP3A4-substrate: | 0.429 |
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ADMET: Excretion
| Clearance (CL): | 12.135 | Half-life (T1/2): | 0.117 |
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ADMET: Toxicity
| hERG Blockers: | 0.22 | Human Hepatotoxicity (H-HT): | 0.165 |
| Drug-inuced Liver Injury (DILI): | 0.062 | AMES Toxicity: | 0.007 |
| Rat Oral Acute Toxicity: | 0.793 | Maximum Recommended Daily Dose: | 0.045 |
| Skin Sensitization: | 0.707 | Carcinogencity: | 0.445 |
| Eye Corrosion: | 0.966 | Eye Irritation: | 0.723 |
| Respiratory Toxicity: | 0.972 |
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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 | ||
| ENC003118 |  |
0.527 | D0Z1XD |  |
0.333 | ||
| ENC002543 |  |
0.448 | D0U3GL |  |
0.316 | ||
| ENC002923 |  |
0.429 | D04GJN |  |
0.306 | ||
| ENC001299 |  |
0.426 | D0I2SD |  |
0.306 | ||
| ENC002099 |  |
0.417 | D0L2LS |  |
0.301 | ||
| ENC001452 |  |
0.394 | D0Q6NZ |  |
0.298 | ||
| ENC001172 |  |
0.387 | D08QKJ |  |
0.291 | ||
| ENC002608 |  |
0.384 | D0SC8F |  |
0.272 | ||
| ENC001350 |  |
0.375 | D06AEO |  |
0.267 | ||
| ENC003102 |  |
0.375 | D0KR5B |  |
0.267 | ||