[17-(2,3-dihydroxy-6-methylheptan-2-yl)-3,14-dihydroxy-10,13-dimethyl-6-oxo-2,3,9,11,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-2-yl] acetate
| Internal ID | 30afaf70-fc2c-4b84-9cd5-055504475a29 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Bile acids, alcohols and derivatives > Hydroxy bile acids, alcohols and derivatives > Tetrahydroxy bile acids, alcohols and derivatives |
| IUPAC Name | [17-(2,3-dihydroxy-6-methylheptan-2-yl)-3,14-dihydroxy-10,13-dimethyl-6-oxo-2,3,9,11,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-2-yl] acetate |
| SMILES (Canonical) | CC(C)CCC(C(C)(C1CCC2(C1(CCC3C2=CC(=O)C4=CC(C(CC34C)OC(=O)C)O)C)O)O)O |
| SMILES (Isomeric) | CC(C)CCC(C(C)(C1CCC2(C1(CCC3C2=CC(=O)C4=CC(C(CC34C)OC(=O)C)O)C)O)O)O |
| InChI | InChI=1S/C29H44O7/c1-16(2)7-8-25(33)28(6,34)24-10-12-29(35)19-13-21(31)20-14-22(32)23(36-17(3)30)15-26(20,4)18(19)9-11-27(24,29)5/h13-14,16,18,22-25,32-35H,7-12,15H2,1-6H3 |
| InChI Key | DSUCAAVPQVDURP-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C29H44O7 |
| Molecular Weight | 504.70 g/mol |
| Exact Mass | 504.30870374 g/mol |
| Topological Polar Surface Area (TPSA) | 124.00 Ų |
| XlogP | 2.40 |
| Atomic LogP (AlogP) | 3.23 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of [17-(2,3-dihydroxy-6-methylheptan-2-yl)-3,14-dihydroxy-10,13-dimethyl-6-oxo-2,3,9,11,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-2-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/cef38430-83f5-11ee-b707-11e89ae9f6a2.jpg "2D Structure of [17-(2,3-dihydroxy-6-methylheptan-2-yl)-3,14-dihydroxy-10,13-dimethyl-6-oxo-2,3,9,11,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-2-yl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9864 | 98.64% |
| Caco-2 | - | 0.6407 | 64.07% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.8869 | 88.69% |
| OATP2B1 inhibitior | - | 0.7170 | 71.70% |
| OATP1B1 inhibitior | + | 0.8909 | 89.09% |
| OATP1B3 inhibitior | - | 0.3276 | 32.76% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.7532 | 75.32% |
| BSEP inhibitior | + | 0.9263 | 92.63% |
| P-glycoprotein inhibitior | - | 0.4796 | 47.96% |
| P-glycoprotein substrate | + | 0.6176 | 61.76% |
| CYP3A4 substrate | + | 0.7234 | 72.34% |
| CYP2C9 substrate | - | 0.8046 | 80.46% |
| CYP2D6 substrate | - | 0.9063 | 90.63% |
| CYP3A4 inhibition | - | 0.7658 | 76.58% |
| CYP2C9 inhibition | - | 0.8151 | 81.51% |
| CYP2C19 inhibition | - | 0.8483 | 84.83% |
| CYP2D6 inhibition | - | 0.9454 | 94.54% |
| CYP1A2 inhibition | - | 0.8927 | 89.27% |
| CYP2C8 inhibition | + | 0.4516 | 45.16% |
| CYP inhibitory promiscuity | - | 0.9088 | 90.88% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.7145 | 71.45% |
| Eye corrosion | - | 0.9941 | 99.41% |
| Eye irritation | - | 0.9417 | 94.17% |
| Skin irritation | + | 0.6610 | 66.10% |
| Skin corrosion | - | 0.9504 | 95.04% |
| Ames mutagenesis | - | 0.7900 | 79.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4451 | 44.51% |
| Micronuclear | - | 0.7200 | 72.00% |
| Hepatotoxicity | - | 0.5250 | 52.50% |
| skin sensitisation | - | 0.7838 | 78.38% |
| Respiratory toxicity | + | 0.7111 | 71.11% |
| Reproductive toxicity | + | 0.9889 | 98.89% |
| Mitochondrial toxicity | + | 0.9625 | 96.25% |
| Nephrotoxicity | - | 0.7848 | 78.48% |
| Acute Oral Toxicity (c) | IV | 0.4457 | 44.57% |
| Estrogen receptor binding | + | 0.7102 | 71.02% |
| Androgen receptor binding | + | 0.7355 | 73.55% |
| Thyroid receptor binding | + | 0.5767 | 57.67% |
| Glucocorticoid receptor binding | + | 0.7275 | 72.75% |
| Aromatase binding | + | 0.7243 | 72.43% |
| PPAR gamma | - | 0.4871 | 48.71% |
| Honey bee toxicity | - | 0.8142 | 81.42% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.6800 | 68.00% |
| Fish aquatic toxicity | + | 1.0000 | 100.00% |
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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 99.72% | 85.14% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.95% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.67% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.62% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.33% | 96.09% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 95.26% | 96.77% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 94.00% | 83.82% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.85% | 94.45% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 91.07% | 82.69% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 88.98% | 94.66% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.69% | 100.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 88.47% | 95.89% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 88.44% | 97.14% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.27% | 97.09% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 88.23% | 91.07% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.09% | 95.89% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 87.76% | 94.23% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.14% | 95.56% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 85.85% | 100.00% |
| CHEMBL3975 | P09467 | Fructose-1,6-bisphosphatase | 85.43% | 92.95% |
| CHEMBL332 | P03956 | Matrix metalloproteinase-1 | 84.60% | 94.50% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.83% | 100.00% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 83.81% | 95.71% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 83.06% | 92.62% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 82.25% | 97.28% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.65% | 93.56% |
| CHEMBL5028 | O14672 | ADAM10 | 81.58% | 97.50% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.54% | 94.33% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.52% | 86.33% |
| CHEMBL3746 | P80365 | 11-beta-hydroxysteroid dehydrogenase 2 | 81.08% | 94.78% |
| CHEMBL3004 | P33527 | Multidrug resistance-associated protein 1 | 80.64% | 96.37% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 80.53% | 96.47% |
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| PubChem | 162874155 |
| LOTUS | LTS0053702 |
| wikiData | Q104988037 |