17-[7-hydroxy-6-(hydroxymethyl)heptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7,12-triol
| Internal ID | d1f6c07d-f7e9-40bc-8c4a-c4a976f95a2d |
| 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-[7-hydroxy-6-(hydroxymethyl)heptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7,12-triol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C27H48O5/c1-16(5-4-6-17(14-28)15-29)20-7-8-21-25-22(13-24(32)27(20,21)3)26(2)10-9-19(30)11-18(26)12-23(25)31/h16-25,28-32H,4-15H2,1-3H3 |
| InChI Key | JNMALBXXJSWZQY-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C27H48O5 |
| Molecular Weight | 452.70 g/mol |
| Exact Mass | 452.35017463 g/mol |
| Topological Polar Surface Area (TPSA) | 101.00 Ų |
| XlogP | 4.00 |
| Atomic LogP (AlogP) | 3.36 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
![2D Structure of 17-[7-hydroxy-6-(hydroxymethyl)heptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7,12-triol](https://plantaedb.com/storage/docs/compounds/2023/11/92b72160-82a6-11ee-a289-b1644168fde7.jpg "2D Structure of 17-[7-hydroxy-6-(hydroxymethyl)heptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7,12-triol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9580 | 95.80% |
| Caco-2 | - | 0.7440 | 74.40% |
| Blood Brain Barrier | + | 0.6385 | 63.85% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Lysosomes | 0.5668 | 56.68% |
| OATP2B1 inhibitior | - | 0.5826 | 58.26% |
| OATP1B1 inhibitior | + | 0.7860 | 78.60% |
| OATP1B3 inhibitior | + | 0.9360 | 93.60% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.6960 | 69.60% |
| BSEP inhibitior | - | 0.7754 | 77.54% |
| P-glycoprotein inhibitior | - | 0.6204 | 62.04% |
| P-glycoprotein substrate | + | 0.6234 | 62.34% |
| CYP3A4 substrate | + | 0.7322 | 73.22% |
| CYP2C9 substrate | - | 0.6248 | 62.48% |
| CYP2D6 substrate | - | 0.6942 | 69.42% |
| CYP3A4 inhibition | - | 0.8755 | 87.55% |
| CYP2C9 inhibition | - | 0.8384 | 83.84% |
| CYP2C19 inhibition | - | 0.8637 | 86.37% |
| CYP2D6 inhibition | - | 0.9575 | 95.75% |
| CYP1A2 inhibition | - | 0.8275 | 82.75% |
| CYP2C8 inhibition | - | 0.6644 | 66.44% |
| CYP inhibitory promiscuity | - | 0.9203 | 92.03% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.7064 | 70.64% |
| Eye corrosion | - | 0.9919 | 99.19% |
| Eye irritation | - | 0.9023 | 90.23% |
| Skin irritation | - | 0.6169 | 61.69% |
| Skin corrosion | - | 0.9625 | 96.25% |
| Ames mutagenesis | - | 0.5145 | 51.45% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4864 | 48.64% |
| Micronuclear | - | 0.9700 | 97.00% |
| Hepatotoxicity | + | 0.5522 | 55.22% |
| skin sensitisation | - | 0.8981 | 89.81% |
| Respiratory toxicity | + | 0.7000 | 70.00% |
| Reproductive toxicity | + | 0.9222 | 92.22% |
| Mitochondrial toxicity | + | 0.7625 | 76.25% |
| Nephrotoxicity | + | 0.4836 | 48.36% |
| Acute Oral Toxicity (c) | III | 0.6491 | 64.91% |
| Estrogen receptor binding | + | 0.6500 | 65.00% |
| Androgen receptor binding | + | 0.6493 | 64.93% |
| Thyroid receptor binding | + | 0.6659 | 66.59% |
| Glucocorticoid receptor binding | + | 0.7287 | 72.87% |
| Aromatase binding | + | 0.6379 | 63.79% |
| PPAR gamma | + | 0.5461 | 54.61% |
| Honey bee toxicity | - | 0.8077 | 80.77% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.6255 | 62.55% |
| Fish aquatic toxicity | + | 0.8635 | 86.35% |
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 | 97.05% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.83% | 97.25% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 95.50% | 95.93% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 92.94% | 98.10% |
| CHEMBL233 | P35372 | Mu opioid receptor | 92.62% | 97.93% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.92% | 97.09% |
| CHEMBL242 | Q92731 | Estrogen receptor beta | 90.41% | 98.35% |
| CHEMBL238 | Q01959 | Dopamine transporter | 90.25% | 95.88% |
| CHEMBL236 | P41143 | Delta opioid receptor | 90.09% | 99.35% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 89.91% | 97.29% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 89.84% | 95.89% |
| CHEMBL4394 | Q9NYA1 | Sphingosine kinase 1 | 89.20% | 96.03% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 88.35% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.35% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.34% | 94.45% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.00% | 100.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.96% | 98.95% |
| CHEMBL202 | P00374 | Dihydrofolate reductase | 86.96% | 89.92% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 86.87% | 82.69% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 86.56% | 95.58% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 86.29% | 89.05% |
| CHEMBL206 | P03372 | Estrogen receptor alpha | 85.64% | 97.64% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 85.44% | 92.86% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 84.64% | 85.31% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 84.50% | 90.08% |
| CHEMBL3837 | P07711 | Cathepsin L | 84.45% | 96.61% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 84.45% | 100.00% |
| CHEMBL1871 | P10275 | Androgen Receptor | 84.34% | 96.43% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 84.16% | 90.17% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 83.19% | 98.05% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.79% | 90.71% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.92% | 95.89% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 81.72% | 100.00% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 81.40% | 100.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 80.93% | 94.75% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 80.25% | 97.79% |
| CHEMBL2842 | P42345 | Serine/threonine-protein kinase mTOR | 80.21% | 92.78% |
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 | 71436760 |
| LOTUS | LTS0194269 |
| wikiData | Q105131999 |