NPs Basic Information
|
Name |
Geniculol
|
| Molecular Formula | C20H26O6 | |
| IUPAC Name* |
(1S,2R,3S,4R,9R,12R,15S,19R)-2,3-dihydroxy-1,4,15-trimethyl-8,13-dioxapentacyclo[10.6.1.02,10.04,9.015,19]nonadec-10-ene-7,14-dione
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|
| SMILES |
C[C@]12CCC[C@]3([C@H]1[C@@H](C=C4[C@]3([C@H]([C@@]5([C@H]4OC(=O)CC5)C)O)O)OC2=O)C
|
|
| InChI |
InChI=1S/C20H26O6/c1-17-6-4-7-19(3)13(17)11(25-16(17)23)9-10-14-18(2,8-5-12(21)26-14)15(22)20(10,19)24/h9,11,13-15,22,24H,4-8H2,1-3H3/t11-,13+,14+,15+,17+,18+,19+,20-/m1/s1
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|
| InChIKey |
JMAPMWNXFJANPJ-OTLMSYBKSA-N
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|
| Synonyms |
Geniculol; CHEMBL452485
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|
| CAS | NA | |
| PubChem CID | 10713668 | |
| ChEMBL ID | CHEMBL452485 |
*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: | 362.4 | ALogp: | 0.7 |
| HBD: | 2 | HBA: | 6 |
| Rotatable Bonds: | 0 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 93.1 | Aromatic Rings: | 5 |
| Heavy Atoms: | 26 | QED Weighted: | 0.506 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.339 | MDCK Permeability: | 0.00001400 |
| Pgp-inhibitor: | 0.903 | Pgp-substrate: | 0.671 |
| Human Intestinal Absorption (HIA): | 0.016 | 20% Bioavailability (F20%): | 0.283 |
| 30% Bioavailability (F30%): | 0.625 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.748 | Plasma Protein Binding (PPB): | 50.88% |
| Volume Distribution (VD): | 0.848 | Fu: | 41.34% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.023 | CYP1A2-substrate: | 0.777 |
| CYP2C19-inhibitor: | 0.026 | CYP2C19-substrate: | 0.584 |
| CYP2C9-inhibitor: | 0.033 | CYP2C9-substrate: | 0.032 |
| CYP2D6-inhibitor: | 0.003 | CYP2D6-substrate: | 0.077 |
| CYP3A4-inhibitor: | 0.895 | CYP3A4-substrate: | 0.33 |
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ADMET: Excretion
| Clearance (CL): | 2.133 | Half-life (T1/2): | 0.529 |
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ADMET: Toxicity
| hERG Blockers: | 0.032 | Human Hepatotoxicity (H-HT): | 0.695 |
| Drug-inuced Liver Injury (DILI): | 0.219 | AMES Toxicity: | 0.649 |
| Rat Oral Acute Toxicity: | 0.982 | Maximum Recommended Daily Dose: | 0.975 |
| Skin Sensitization: | 0.328 | Carcinogencity: | 0.308 |
| Eye Corrosion: | 0.006 | Eye Irritation: | 0.024 |
| Respiratory Toxicity: | 0.935 |
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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 | ||
| ENC003323 |  |
0.424 | D04GJN |  |
0.299 | ||
| ENC003795 |  |
0.418 | D0I2SD |  |
0.299 | ||
| ENC001928 |  |
0.411 | D0Z4ZT |  |
0.298 | ||
| ENC002394 |  |
0.411 | D0L2LS |  |
0.295 | ||
| ENC005203 |  |
0.411 | D0Z1XD |  |
0.294 | ||
| ENC003257 |  |
0.408 | D0Q4SD |  |
0.292 | ||
| ENC003679 |  |
0.398 | D0Y2YP |  |
0.292 | ||
| ENC002829 |  |
0.369 | D0EP0C |  |
0.288 | ||
| ENC005049 |  |
0.360 | D0U3GL |  |
0.282 | ||
| ENC002007 |  |
0.354 | D0KR5B |  |
0.279 | ||