NPs Basic Information
|
Name |
(7S)-(-)-10-hydroxysydonic acid
|
| Molecular Formula | C15H22O5 | |
| IUPAC Name* |
4-[(2S)-2,5-dihydroxy-6-methylheptan-2-yl]-3-hydroxybenzoic acid
|
|
| SMILES |
CC(C)C(CC[C@@](C)(C1=C(C=C(C=C1)C(=O)O)O)O)O
|
|
| InChI |
InChI=1S/C15H22O5/c1-9(2)12(16)6-7-15(3,20)11-5-4-10(14(18)19)8-13(11)17/h4-5,8-9,12,16-17,20H,6-7H2,1-3H3,(H,18,19)/t12?,15-/m0/s1
|
|
| InChIKey |
CUDGWHYJFVSILF-CVRLYYSRSA-N
|
|
| Synonyms |
CHEMBL3577362; (7S)-(-)-10-hydroxysydonic acid; J3.493.741I; 3-Hydroxy-4-[(1S)-1,4-dihydroxy-1,5-dimethylhexyl]benzoic acid
|
|
| CAS | NA | |
| PubChem CID | 122177659 | |
| ChEMBL ID | CHEMBL3577362 |
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification: |
|
|
|---|
——————————————————————————————————————————
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: | 2.4 |
| HBD: | 4 | HBA: | 5 |
| Rotatable Bonds: | 6 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 98.0 | Aromatic Rings: | 1 |
| Heavy Atoms: | 20 | QED Weighted: | 0.643 |
——————————————————————————————————————————
NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.026 | MDCK Permeability: | 0.00000675 |
| Pgp-inhibitor: | 0.002 | Pgp-substrate: | 0.084 |
| Human Intestinal Absorption (HIA): | 0.012 | 20% Bioavailability (F20%): | 0.003 |
| 30% Bioavailability (F30%): | 0.119 |
——————————————————————————————————————————
ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.14 | Plasma Protein Binding (PPB): | 39.76% |
| Volume Distribution (VD): | 0.387 | Fu: | 51.88% |
——————————————————————————————————————————
ADMET: Metabolism
| CYP1A2-inhibitor: | 0.033 | CYP1A2-substrate: | 0.455 |
| CYP2C19-inhibitor: | 0.019 | CYP2C19-substrate: | 0.057 |
| CYP2C9-inhibitor: | 0.038 | CYP2C9-substrate: | 0.128 |
| CYP2D6-inhibitor: | 0.007 | CYP2D6-substrate: | 0.117 |
| CYP3A4-inhibitor: | 0.048 | CYP3A4-substrate: | 0.115 |
——————————————————————————————————————————
ADMET: Excretion
| Clearance (CL): | 8.397 | Half-life (T1/2): | 0.847 |
——————————————————————————————————————————
ADMET: Toxicity
| hERG Blockers: | 0.037 | Human Hepatotoxicity (H-HT): | 0.279 |
| Drug-inuced Liver Injury (DILI): | 0.778 | AMES Toxicity: | 0.011 |
| Rat Oral Acute Toxicity: | 0.022 | Maximum Recommended Daily Dose: | 0.029 |
| Skin Sensitization: | 0.051 | Carcinogencity: | 0.015 |
| Eye Corrosion: | 0.004 | Eye Irritation: | 0.325 |
| Respiratory Toxicity: | 0.031 |
——————————————————————————————————————————
*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 | ||
| ENC002564 |  |
0.729 | D0I3RO |  |
0.319 | ||
| ENC004442 |  |
0.667 | D0BA6T |  |
0.319 | ||
| ENC005624 |  |
0.667 | D0I8FI |  |
0.314 | ||
| ENC002383 |  |
0.625 | D08HUC |  |
0.311 | ||
| ENC002565 |  |
0.625 | D02ZJI |  |
0.311 | ||
| ENC002688 |  |
0.594 | D0K5CB |  |
0.311 | ||
| ENC002474 |  |
0.493 | D0P7JZ |  |
0.306 | ||
| ENC003717 |  |
0.478 | D08HVR |  |
0.290 | ||
| ENC005625 |  |
0.457 | D0Y6KO |  |
0.289 | ||
| ENC004195 |  |
0.431 | D0C4YC |  |
0.286 | ||