NPs Basic Information
|
Name |
[(1R,1aR,7R,7bS)-1,4,4,7-tetramethyl-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulen-1-yl]methanol
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| Molecular Formula | C16H28O | |
| IUPAC Name* |
[(1R,1aR,7R,7bS)-1,4,4,7-tetramethyl-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulen-1-yl]methanol
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|
| SMILES |
C[C@@H]1CCC2C1[C@H]3[C@H]([C@@]3(C)CO)CCC2(C)C
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|
| InChI |
InChI=1S/C16H28O/c1-10-5-6-11-13(10)14-12(16(14,4)9-17)7-8-15(11,2)3/h10-14,17H,5-9H2,1-4H3/t10-,11?,12-,13?,14-,16-/m1/s1
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|
| InChIKey |
LTVWWYLRQMIEHW-UNBFQCGBSA-N
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|
| Synonyms |
NA
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|
| CAS | NA | |
| PubChem CID | 91746640 | |
| 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: | 236.39 | ALogp: | 4.7 |
| HBD: | 1 | HBA: | 1 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 20.2 | Aromatic Rings: | 3 |
| Heavy Atoms: | 17 | QED Weighted: | 0.715 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.631 | MDCK Permeability: | 0.00002550 |
| Pgp-inhibitor: | 0.016 | Pgp-substrate: | 0 |
| Human Intestinal Absorption (HIA): | 0.003 | 20% Bioavailability (F20%): | 0.038 |
| 30% Bioavailability (F30%): | 0.416 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.444 | Plasma Protein Binding (PPB): | 97.66% |
| Volume Distribution (VD): | 1.805 | Fu: | 2.28% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.49 | CYP1A2-substrate: | 0.394 |
| CYP2C19-inhibitor: | 0.117 | CYP2C19-substrate: | 0.918 |
| CYP2C9-inhibitor: | 0.254 | CYP2C9-substrate: | 0.294 |
| CYP2D6-inhibitor: | 0.007 | CYP2D6-substrate: | 0.526 |
| CYP3A4-inhibitor: | 0.13 | CYP3A4-substrate: | 0.394 |
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ADMET: Excretion
| Clearance (CL): | 9.93 | Half-life (T1/2): | 0.293 |
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ADMET: Toxicity
| hERG Blockers: | 0.095 | Human Hepatotoxicity (H-HT): | 0.097 |
| Drug-inuced Liver Injury (DILI): | 0.076 | AMES Toxicity: | 0.004 |
| Rat Oral Acute Toxicity: | 0.188 | Maximum Recommended Daily Dose: | 0.019 |
| Skin Sensitization: | 0.633 | Carcinogencity: | 0.023 |
| Eye Corrosion: | 0.737 | Eye Irritation: | 0.532 |
| Respiratory Toxicity: | 0.896 |
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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 | ||
| ENC002222 |  |
0.618 | D0N6FH |  |
0.360 | ||
| ENC001192 |  |
0.475 | D0Y5ZA |  |
0.350 | ||
| ENC003088 |  |
0.413 | D0S3WH |  |
0.342 | ||
| ENC003084 |  |
0.403 | D0D4JO |  |
0.301 | ||
| ENC001196 |  |
0.385 | D09NNA |  |
0.297 | ||
| ENC003624 |  |
0.373 | D04DJN |  |
0.296 | ||
| ENC004727 |  |
0.362 | D00VZZ |  |
0.294 | ||
| ENC002684 |  |
0.362 | D0B4RU |  |
0.294 | ||
| ENC004728 |  |
0.362 | D0U3GL |  |
0.289 | ||
| ENC002340 |  |
0.359 | D03ZTE |  |
0.281 | ||