17-(6,7-Dihydroxy-6-methylheptan-2-yl)-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5,6,15,16-pentol
| Internal ID | 9324562e-d3bd-4dca-876d-4a5bae222da8 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Bile acids, alcohols and derivatives > Hydroxy bile acids, alcohols and derivatives |
| IUPAC Name | 17-(6,7-dihydroxy-6-methylheptan-2-yl)-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5,6,15,16-pentol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C27H48O7/c1-15(6-5-9-24(2,33)14-28)20-22(31)23(32)21-17-12-19(30)27(34)13-16(29)7-11-26(27,4)18(17)8-10-25(20,21)3/h15-23,28-34H,5-14H2,1-4H3 |
| InChI Key | XQZWAPPIEMVQLG-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H48O7 |
| Molecular Weight | 484.70 g/mol |
| Exact Mass | 484.34000387 g/mol |
| Topological Polar Surface Area (TPSA) | 142.00 Ų |
| XlogP | 1.80 |
| Atomic LogP (AlogP) | 1.58 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 7 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of 17-(6,7-Dihydroxy-6-methylheptan-2-yl)-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5,6,15,16-pentol](https://plantaedb.com/storage/docs/compounds/2023/11/2cbff660-86dd-11ee-9eff-6547160e3998.jpg "2D Structure of 17-(6,7-Dihydroxy-6-methylheptan-2-yl)-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5,6,15,16-pentol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9288 | 92.88% |
| Caco-2 | - | 0.7418 | 74.18% |
| Blood Brain Barrier | + | 0.5885 | 58.85% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.5170 | 51.70% |
| OATP2B1 inhibitior | - | 0.5740 | 57.40% |
| OATP1B1 inhibitior | + | 0.8746 | 87.46% |
| OATP1B3 inhibitior | + | 0.9346 | 93.46% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.7650 | 76.50% |
| BSEP inhibitior | - | 0.6574 | 65.74% |
| P-glycoprotein inhibitior | - | 0.6381 | 63.81% |
| P-glycoprotein substrate | + | 0.5765 | 57.65% |
| CYP3A4 substrate | + | 0.7318 | 73.18% |
| CYP2C9 substrate | - | 0.5963 | 59.63% |
| CYP2D6 substrate | - | 0.7575 | 75.75% |
| CYP3A4 inhibition | - | 0.8841 | 88.41% |
| CYP2C9 inhibition | - | 0.8402 | 84.02% |
| CYP2C19 inhibition | - | 0.8611 | 86.11% |
| CYP2D6 inhibition | - | 0.9626 | 96.26% |
| CYP1A2 inhibition | - | 0.7628 | 76.28% |
| CYP2C8 inhibition | + | 0.5560 | 55.60% |
| CYP inhibitory promiscuity | - | 0.9575 | 95.75% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.7440 | 74.40% |
| Eye corrosion | - | 0.9934 | 99.34% |
| Eye irritation | - | 0.9403 | 94.03% |
| Skin irritation | - | 0.5374 | 53.74% |
| Skin corrosion | - | 0.9559 | 95.59% |
| Ames mutagenesis | - | 0.5869 | 58.69% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3715 | 37.15% |
| Micronuclear | - | 0.9500 | 95.00% |
| Hepatotoxicity | + | 0.5007 | 50.07% |
| skin sensitisation | - | 0.8942 | 89.42% |
| Respiratory toxicity | + | 0.7444 | 74.44% |
| Reproductive toxicity | + | 0.9111 | 91.11% |
| Mitochondrial toxicity | + | 0.8000 | 80.00% |
| Nephrotoxicity | - | 0.7687 | 76.87% |
| Acute Oral Toxicity (c) | III | 0.6366 | 63.66% |
| Estrogen receptor binding | + | 0.6978 | 69.78% |
| Androgen receptor binding | + | 0.7557 | 75.57% |
| Thyroid receptor binding | + | 0.5934 | 59.34% |
| Glucocorticoid receptor binding | + | 0.7134 | 71.34% |
| Aromatase binding | + | 0.6963 | 69.63% |
| PPAR gamma | + | 0.5646 | 56.46% |
| Honey bee toxicity | - | 0.7260 | 72.60% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.6255 | 62.55% |
| Fish aquatic toxicity | + | 0.8732 | 87.32% |
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 | 98.34% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.23% | 97.25% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 95.94% | 95.93% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 95.49% | 95.00% |
| CHEMBL206 | P03372 | Estrogen receptor alpha | 95.02% | 97.64% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 94.80% | 97.29% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 93.28% | 97.79% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 93.25% | 98.05% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.58% | 97.09% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 92.42% | 92.86% |
| CHEMBL5888 | Q99558 | Mitogen-activated protein kinase kinase kinase 14 | 91.96% | 100.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.61% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.55% | 91.11% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 91.52% | 82.69% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 91.24% | 89.05% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.86% | 100.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 90.50% | 90.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.11% | 94.45% |
| CHEMBL344 | Q99705 | Melanin-concentrating hormone receptor 1 | 88.18% | 92.50% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 87.95% | 95.71% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 87.75% | 100.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 87.34% | 94.75% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 87.04% | 95.58% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 86.95% | 96.90% |
| CHEMBL1871 | P10275 | Androgen Receptor | 86.87% | 96.43% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 86.71% | 95.89% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 86.05% | 96.47% |
| CHEMBL242 | Q92731 | Estrogen receptor beta | 85.97% | 98.35% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 85.56% | 96.38% |
| CHEMBL2959 | Q08881 | Tyrosine-protein kinase ITK/TSK | 85.42% | 95.00% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 85.36% | 85.31% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 85.04% | 93.56% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 84.29% | 96.61% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 83.88% | 98.75% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 83.87% | 92.88% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.83% | 95.89% |
| CHEMBL4302 | P08183 | P-glycoprotein 1 | 83.46% | 92.98% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 83.44% | 93.18% |
| CHEMBL236 | P41143 | Delta opioid receptor | 83.06% | 99.35% |
| CHEMBL2001 | Q9H244 | Purinergic receptor P2Y12 | 83.05% | 96.00% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 82.98% | 100.00% |
| CHEMBL204 | P00734 | Thrombin | 82.95% | 96.01% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 82.88% | 96.77% |
| CHEMBL238 | Q01959 | Dopamine transporter | 82.75% | 95.88% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 82.41% | 97.47% |
| CHEMBL1741186 | P51449 | Nuclear receptor ROR-gamma | 82.31% | 99.17% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 82.03% | 98.03% |
| CHEMBL4618 | P09960 | Leukotriene A4 hydrolase | 81.11% | 97.86% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 81.05% | 98.10% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.45% | 97.14% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 80.30% | 100.00% |
| CHEMBL4123 | P30989 | Neurotensin receptor 1 | 80.16% | 96.67% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 73835785 |
| LOTUS | LTS0175233 |
| wikiData | Q105340258 |