NPs Basic Information
|
Name |
(7S,11S)-(+)-12-Hydroxysydonic acid
|
| Molecular Formula | C15H22O5 | |
| IUPAC Name* |
4-[(2R)-2,7-dihydroxy-6-methylheptan-2-yl]-3-hydroxybenzoic acid
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|
| SMILES |
CC(CCC[C@](C)(C1=C(C=C(C=C1)C(=O)O)O)O)CO
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|
| InChI |
InChI=1S/C15H22O5/c1-10(9-16)4-3-7-15(2,20)12-6-5-11(14(18)19)8-13(12)17/h5-6,8,10,16-17,20H,3-4,7,9H2,1-2H3,(H,18,19)/t10?,15-/m1/s1
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|
| InChIKey |
ISHXRANDGDVGJS-GENIYJEYSA-N
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|
| Synonyms |
(7S,11S)-(+)-12-Hydroxysydonic acid
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|
| CAS | NA | |
| PubChem CID | 156583141 | |
| 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: | 282.33 | ALogp: | 2.2 |
| HBD: | 4 | HBA: | 5 |
| Rotatable Bonds: | 7 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 98.0 | Aromatic Rings: | 1 |
| Heavy Atoms: | 20 | QED Weighted: | 0.616 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.955 | MDCK Permeability: | 0.00000649 |
| Pgp-inhibitor: | 0.003 | Pgp-substrate: | 0.012 |
| Human Intestinal Absorption (HIA): | 0.156 | 20% Bioavailability (F20%): | 0.006 |
| 30% Bioavailability (F30%): | 0.179 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.224 | Plasma Protein Binding (PPB): | 54.38% |
| Volume Distribution (VD): | 0.303 | Fu: | 48.83% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.054 | CYP1A2-substrate: | 0.369 |
| CYP2C19-inhibitor: | 0.025 | CYP2C19-substrate: | 0.055 |
| CYP2C9-inhibitor: | 0.045 | CYP2C9-substrate: | 0.097 |
| CYP2D6-inhibitor: | 0.015 | CYP2D6-substrate: | 0.133 |
| CYP3A4-inhibitor: | 0.04 | CYP3A4-substrate: | 0.071 |
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ADMET: Excretion
| Clearance (CL): | 3.828 | Half-life (T1/2): | 0.913 |
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ADMET: Toxicity
| hERG Blockers: | 0.047 | Human Hepatotoxicity (H-HT): | 0.207 |
| Drug-inuced Liver Injury (DILI): | 0.87 | AMES Toxicity: | 0.007 |
| Rat Oral Acute Toxicity: | 0.012 | Maximum Recommended Daily Dose: | 0.007 |
| Skin Sensitization: | 0.069 | Carcinogencity: | 0.015 |
| Eye Corrosion: | 0.004 | Eye Irritation: | 0.461 |
| Respiratory Toxicity: | 0.018 |
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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 | ||
 |
D0BA6T |  |
0.314 | ||||
|
D0P7JZ |  |
0.301 | ||||
|
D05VIX |  |
0.295 | ||||
|
D0K5CB |  |
0.289 | ||||
|
D02ZJI |  |
0.289 | ||||
|
D08HVR |  |
0.286 | ||||
|
D0Y6KO |  |
0.286 | ||||
|
D0C4YC |  |
0.281 | ||||
|
D01WJL |  |
0.281 | ||||
|
D0I3RO |  |
0.278 | ||||