NPs Basic Information
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Name |
Hydroxysydonic acid, (+/-)-
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| Molecular Formula | C15H22O5 | |
| IUPAC Name* |
4-(2,6-dihydroxy-6-methylheptan-2-yl)-3-hydroxybenzoic acid
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| SMILES |
CC(C)(CCCC(C)(C1=C(C=C(C=C1)C(=O)O)O)O)O
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| InChI |
InChI=1S/C15H22O5/c1-14(2,19)7-4-8-15(3,20)11-6-5-10(13(17)18)9-12(11)16/h5-6,9,16,19-20H,4,7-8H2,1-3H3,(H,17,18)
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| InChIKey |
YCUWMGPYKGLQQF-UHFFFAOYSA-N
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| Synonyms |
Hydroxysydonic acid; Sydonic acid, hydroxy-; (+/-)-hydroxysydonic acid; MLS000876960; G7S0F27G2L; Hydroxysydonic acid, (+/-)-; SMR000440676; Benzoic acid, 4-(1,5-dihydroxy-1,5-dimethylhexyl)-3-hydroxy-; 1649441-60-0; UNII-G7S0F27G2L; MEGxm0_000167; CHEMBL1305336; ACon0_000427; ACon1_002047; BDBM82882; cid_16745403; DTXSID001347378; HMS2270G20; NCGC00179884-01; Hydroxysydonic acid, >=95% (LC/MS-ELSD); BRD-A93280656-001-01-8; Q27896520; 4-(1,5-dihydroxy-1,5-dimethyl-hexyl)-3-hydroxy-benzoic acid; 4-(2,6-dihydroxy-6-methylheptan-2-yl)-3-hydroxybenzoic acid; 4-[6-methyl-2,6-bis(oxidanyl)heptan-2-yl]-3-oxidanyl-benzoic acid; NCGC00179884-02!4-(2,6-dihydroxy-6-methylheptan-2-yl)-3-hydroxybenzoic acid; 65967-72-8
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| CAS | 1649441-60-0 | |
| PubChem CID | 16745403 | |
| ChEMBL ID | CHEMBL1305336 |
*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: | 2.0 |
| 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 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.972 | MDCK Permeability: | 0.00001490 |
| Pgp-inhibitor: | 0.004 | Pgp-substrate: | 0.006 |
| Human Intestinal Absorption (HIA): | 0.028 | 20% Bioavailability (F20%): | 0.01 |
| 30% Bioavailability (F30%): | 0.014 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.1 | Plasma Protein Binding (PPB): | 51.92% |
| Volume Distribution (VD): | 0.307 | Fu: | 47.30% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.018 | CYP1A2-substrate: | 0.548 |
| CYP2C19-inhibitor: | 0.023 | CYP2C19-substrate: | 0.053 |
| CYP2C9-inhibitor: | 0.051 | CYP2C9-substrate: | 0.17 |
| CYP2D6-inhibitor: | 0.014 | CYP2D6-substrate: | 0.121 |
| CYP3A4-inhibitor: | 0.038 | CYP3A4-substrate: | 0.07 |
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ADMET: Excretion
| Clearance (CL): | 5.058 | Half-life (T1/2): | 0.896 |
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ADMET: Toxicity
| hERG Blockers: | 0.043 | Human Hepatotoxicity (H-HT): | 0.162 |
| Drug-inuced Liver Injury (DILI): | 0.715 | AMES Toxicity: | 0.01 |
| Rat Oral Acute Toxicity: | 0.007 | Maximum Recommended Daily Dose: | 0.005 |
| Skin Sensitization: | 0.051 | Carcinogencity: | 0.013 |
| Eye Corrosion: | 0.004 | Eye Irritation: | 0.438 |
| Respiratory Toxicity: | 0.009 |
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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 | ||
| ENC002565 |  |
1.000 | D05VIX |  |
0.333 | ||
| ENC002564 |  |
0.700 | D0BA6T |  |
0.319 | ||
| ENC002688 |  |
0.672 | D0K5CB |  |
0.311 | ||
| ENC005624 |  |
0.667 | D02ZJI |  |
0.311 | ||
| ENC004442 |  |
0.667 | D0P7JZ |  |
0.306 | ||
| ENC003401 |  |
0.645 | D0Y6KO |  |
0.289 | ||
| ENC003302 |  |
0.625 | D0C4YC |  |
0.286 | ||
| ENC005625 |  |
0.594 | D01WJL |  |
0.286 | ||
| ENC003717 |  |
0.545 | D0SS4P |  |
0.276 | ||
| ENC005626 |  |
0.493 | D08HVR |  |
0.271 | ||