(7S)-(-)-10-hydroxysydonic acid
| Internal ID | 4995e4ae-daf2-4494-aafb-96eb2843fac6 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | 4-[(2S)-2,5-dihydroxy-6-methylheptan-2-yl]-3-hydroxybenzoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| 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 |
| InChI Key | CUDGWHYJFVSILF-CVRLYYSRSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C15H22O5 |
| Molecular Weight | 282.33 g/mol |
| Exact Mass | 282.14672380 g/mol |
| Topological Polar Surface Area (TPSA) | 98.00 Ų |
| XlogP | 2.40 |
| Atomic LogP (AlogP) | 2.10 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 6 |
| 4-[(2S)-2,5-dihydroxy-6-methylheptan-2-yl]-3-hydroxybenzoic acid |
| 4-((2S)-2,5-dihydroxy-6-methylheptan-2-yl)-3-hydroxybenzoic acid |
| RefChem:906287 |
| CHEMBL3577362 |
| CHEBI:215490 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9738 | 97.38% |
| Caco-2 | + | 0.5751 | 57.51% |
| Blood Brain Barrier | - | 0.7250 | 72.50% |
| Human oral bioavailability | + | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.8225 | 82.25% |
| OATP2B1 inhibitior | - | 0.8577 | 85.77% |
| OATP1B1 inhibitior | + | 0.9327 | 93.27% |
| OATP1B3 inhibitior | + | 0.9324 | 93.24% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.8755 | 87.55% |
| P-glycoprotein inhibitior | - | 0.9637 | 96.37% |
| P-glycoprotein substrate | - | 0.7567 | 75.67% |
| CYP3A4 substrate | - | 0.6450 | 64.50% |
| CYP2C9 substrate | - | 0.5969 | 59.69% |
| CYP2D6 substrate | - | 0.8554 | 85.54% |
| CYP3A4 inhibition | - | 0.6943 | 69.43% |
| CYP2C9 inhibition | - | 0.5082 | 50.82% |
| CYP2C19 inhibition | - | 0.8788 | 87.88% |
| CYP2D6 inhibition | - | 0.9290 | 92.90% |
| CYP1A2 inhibition | - | 0.5965 | 59.65% |
| CYP2C8 inhibition | - | 0.7965 | 79.65% |
| CYP inhibitory promiscuity | - | 0.9039 | 90.39% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.8211 | 82.11% |
| Carcinogenicity (trinary) | Non-required | 0.6868 | 68.68% |
| Eye corrosion | - | 0.9834 | 98.34% |
| Eye irritation | - | 0.5353 | 53.53% |
| Skin irritation | - | 0.5307 | 53.07% |
| Skin corrosion | - | 0.8743 | 87.43% |
| Ames mutagenesis | - | 0.7300 | 73.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7820 | 78.20% |
| Micronuclear | - | 0.8900 | 89.00% |
| Hepatotoxicity | - | 0.6301 | 63.01% |
| skin sensitisation | - | 0.5413 | 54.13% |
| Respiratory toxicity | + | 0.7111 | 71.11% |
| Reproductive toxicity | + | 0.6222 | 62.22% |
| Mitochondrial toxicity | + | 0.6375 | 63.75% |
| Nephrotoxicity | - | 0.7363 | 73.63% |
| Acute Oral Toxicity (c) | III | 0.6356 | 63.56% |
| Estrogen receptor binding | - | 0.7113 | 71.13% |
| Androgen receptor binding | - | 0.5593 | 55.93% |
| Thyroid receptor binding | + | 0.6581 | 65.81% |
| Glucocorticoid receptor binding | - | 0.5130 | 51.30% |
| Aromatase binding | - | 0.5572 | 55.72% |
| PPAR gamma | - | 0.5629 | 56.29% |
| Honey bee toxicity | - | 0.9625 | 96.25% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.8700 | 87.00% |
| Fish aquatic toxicity | + | 0.9703 | 97.03% |
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| No proven targets yet! | |||||
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 97.41% | 98.95% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 93.65% | 100.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.10% | 86.33% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.95% | 94.73% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.40% | 99.17% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 86.56% | 93.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 86.50% | 91.11% |
| CHEMBL1907588 | P02708 | Acetylcholine receptor; alpha1/beta1/delta/gamma | 86.32% | 98.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.07% | 95.56% |
| CHEMBL3194 | P02766 | Transthyretin | 84.24% | 90.71% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 83.77% | 96.09% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 82.61% | 93.31% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.28% | 90.71% |
| CHEMBL2535 | P11166 | Glucose transporter | 80.70% | 98.75% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 80.06% | 85.14% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 122177659 |
| LOTUS | LTS0052852 |
| wikiData | Q104970186 |