NPs Basic Information
|
Name |
7-Deoxy-7,14-didehydrosydonol
|
| Molecular Formula | C15H22O2 | |
| IUPAC Name* |
5-(hydroxymethyl)-2-(6-methylhept-1-en-2-yl)phenol
|
|
| SMILES |
CC(C)CCCC(=C)C1=C(C=C(C=C1)CO)O
|
|
| InChI |
InChI=1S/C15H22O2/c1-11(2)5-4-6-12(3)14-8-7-13(10-16)9-15(14)17/h7-9,11,16-17H,3-6,10H2,1-2H3
|
|
| InChIKey |
JNLUDAPAVJCDDS-UHFFFAOYSA-N
|
|
| Synonyms |
7-deoxy-7,14-didehydrosydonol; CHEMBL2397438
|
|
| CAS | NA | |
| PubChem CID | 71713907 | |
| ChEMBL ID | CHEMBL2397438 |
*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: | 234.33 | ALogp: | 4.4 |
| HBD: | 2 | HBA: | 2 |
| Rotatable Bonds: | 6 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 40.5 | Aromatic Rings: | 1 |
| Heavy Atoms: | 17 | QED Weighted: | 0.765 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.352 | MDCK Permeability: | 0.00001660 |
| Pgp-inhibitor: | 0.067 | Pgp-substrate: | 0 |
| Human Intestinal Absorption (HIA): | 0.003 | 20% Bioavailability (F20%): | 0.026 |
| 30% Bioavailability (F30%): | 0.098 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.919 | Plasma Protein Binding (PPB): | 93.47% |
| Volume Distribution (VD): | 1.432 | Fu: | 10.44% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.93 | CYP1A2-substrate: | 0.588 |
| CYP2C19-inhibitor: | 0.82 | CYP2C19-substrate: | 0.12 |
| CYP2C9-inhibitor: | 0.848 | CYP2C9-substrate: | 0.888 |
| CYP2D6-inhibitor: | 0.809 | CYP2D6-substrate: | 0.311 |
| CYP3A4-inhibitor: | 0.311 | CYP3A4-substrate: | 0.247 |
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ADMET: Excretion
| Clearance (CL): | 10.142 | Half-life (T1/2): | 0.63 |
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ADMET: Toxicity
| hERG Blockers: | 0.032 | Human Hepatotoxicity (H-HT): | 0.057 |
| Drug-inuced Liver Injury (DILI): | 0.236 | AMES Toxicity: | 0.345 |
| Rat Oral Acute Toxicity: | 0.124 | Maximum Recommended Daily Dose: | 0.184 |
| Skin Sensitization: | 0.905 | Carcinogencity: | 0.083 |
| Eye Corrosion: | 0.006 | Eye Irritation: | 0.581 |
| Respiratory Toxicity: | 0.208 |
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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 | ||
| ENC002786 |  |
0.614 | D03LGG |  |
0.321 | ||
| ENC002474 |  |
0.567 | D0U5CE |  |
0.321 | ||
| ENC004194 |  |
0.565 | D0T7OW |  |
0.310 | ||
| ENC005625 |  |
0.455 | D0U0OT |  |
0.303 | ||
| ENC004655 |  |
0.400 | D08HVR |  |
0.297 | ||
| ENC002564 |  |
0.391 | D0Y6KO |  |
0.296 | ||
| ENC004196 |  |
0.366 | D06GIP |  |
0.293 | ||
| ENC004195 |  |
0.366 | D01WJL |  |
0.293 | ||
| ENC004178 |  |
0.358 | D0BA6T |  |
0.288 | ||
| ENC004653 |  |
0.343 | D0J7RK |  |
0.286 | ||