CID 15599309
| Internal ID | 80dc51dd-a901-41b0-8911-ee340fd917bf |
| Taxonomy | Organic acids and derivatives > Hydroxy acids and derivatives > Medium-chain hydroxy acids and derivatives |
| IUPAC Name | 3,5-dihydroxy-7-(3-hydroxy-2,6-dimethyl-1,2,3,5,6,7,8,8a-octahydronaphthalen-1-yl)heptanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C19H32O5/c1-11-3-5-17-13(7-11)8-18(22)12(2)16(17)6-4-14(20)9-15(21)10-19(23)24/h8,11-12,14-18,20-22H,3-7,9-10H2,1-2H3,(H,23,24) |
| InChI Key | MRKCPMGQBNMKTA-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C19H32O5 |
| Molecular Weight | 340.50 g/mol |
| Exact Mass | 340.22497412 g/mol |
| Topological Polar Surface Area (TPSA) | 98.00 Ų |
| XlogP | 1.90 |
| Atomic LogP (AlogP) | 2.34 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9831 | 98.31% |
| Caco-2 | - | 0.6534 | 65.34% |
| Blood Brain Barrier | - | 0.6145 | 61.45% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.7671 | 76.71% |
| OATP2B1 inhibitior | - | 0.8614 | 86.14% |
| OATP1B1 inhibitior | + | 0.8689 | 86.89% |
| OATP1B3 inhibitior | + | 0.8728 | 87.28% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.8437 | 84.37% |
| BSEP inhibitior | - | 0.7705 | 77.05% |
| P-glycoprotein inhibitior | - | 0.9154 | 91.54% |
| P-glycoprotein substrate | + | 0.5576 | 55.76% |
| CYP3A4 substrate | + | 0.5540 | 55.40% |
| CYP2C9 substrate | - | 0.6226 | 62.26% |
| CYP2D6 substrate | - | 0.8423 | 84.23% |
| CYP3A4 inhibition | - | 0.5772 | 57.72% |
| CYP2C9 inhibition | - | 0.9295 | 92.95% |
| CYP2C19 inhibition | - | 0.9034 | 90.34% |
| CYP2D6 inhibition | - | 0.8999 | 89.99% |
| CYP1A2 inhibition | - | 0.8694 | 86.94% |
| CYP2C8 inhibition | - | 0.9062 | 90.62% |
| CYP inhibitory promiscuity | - | 0.8389 | 83.89% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.6864 | 68.64% |
| Eye corrosion | - | 0.9922 | 99.22% |
| Eye irritation | - | 0.9551 | 95.51% |
| Skin irritation | - | 0.5217 | 52.17% |
| Skin corrosion | - | 0.9425 | 94.25% |
| Ames mutagenesis | - | 0.7700 | 77.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6429 | 64.29% |
| Micronuclear | - | 0.8300 | 83.00% |
| Hepatotoxicity | + | 0.7051 | 70.51% |
| skin sensitisation | - | 0.7223 | 72.23% |
| Respiratory toxicity | + | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.9222 | 92.22% |
| Mitochondrial toxicity | + | 0.8250 | 82.50% |
| Nephrotoxicity | - | 0.7085 | 70.85% |
| Acute Oral Toxicity (c) | III | 0.3714 | 37.14% |
| Estrogen receptor binding | + | 0.6328 | 63.28% |
| Androgen receptor binding | + | 0.6099 | 60.99% |
| Thyroid receptor binding | + | 0.5873 | 58.73% |
| Glucocorticoid receptor binding | + | 0.5692 | 56.92% |
| Aromatase binding | - | 0.7127 | 71.27% |
| PPAR gamma | - | 0.6853 | 68.53% |
| Honey bee toxicity | - | 0.9168 | 91.68% |
| Biodegradation | - | 0.5500 | 55.00% |
| Crustacea aquatic toxicity | - | 0.7800 | 78.00% |
| Fish aquatic toxicity | + | 0.9940 | 99.40% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.71% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.05% | 98.95% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 97.95% | 83.82% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.87% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.25% | 97.09% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 86.86% | 93.56% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 86.11% | 90.17% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 84.98% | 97.25% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 84.15% | 85.14% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.62% | 99.17% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.05% | 91.19% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 15599309 |
| LOTUS | LTS0130315 |
| wikiData | Q75064176 |