17-(5,7-Dihydroxy-6-methylheptan-2-yl)-10,13-dimethyl-1,2,3,4,6,7,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,4,5,6,8,14,15-heptol
| Internal ID | 0a260fa9-851f-4be2-b2e3-30e876a37e8d |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Bile acids, alcohols and derivatives > Hydroxy bile acids, alcohols and derivatives |
| IUPAC Name | 17-(5,7-dihydroxy-6-methylheptan-2-yl)-10,13-dimethyl-1,2,3,4,6,7,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,4,5,6,8,14,15-heptol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C27H48O9/c1-14(5-6-17(29)15(2)13-28)16-11-20(31)27(36)23(16,3)10-8-19-24(4)9-7-18(30)22(33)26(24,35)21(32)12-25(19,27)34/h14-22,28-36H,5-13H2,1-4H3 |
| InChI Key | STJVFOBRWVCXRI-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H48O9 |
| Molecular Weight | 516.70 g/mol |
| Exact Mass | 516.32983310 g/mol |
| Topological Polar Surface Area (TPSA) | 182.00 Ų |
| XlogP | -0.60 |
| Atomic LogP (AlogP) | -0.33 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 9 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of 17-(5,7-Dihydroxy-6-methylheptan-2-yl)-10,13-dimethyl-1,2,3,4,6,7,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,4,5,6,8,14,15-heptol](https://plantaedb.com/storage/docs/compounds/2023/11/3832eba0-855a-11ee-8170-ad6a0975254c.jpg "2D Structure of 17-(5,7-Dihydroxy-6-methylheptan-2-yl)-10,13-dimethyl-1,2,3,4,6,7,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,4,5,6,8,14,15-heptol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9288 | 92.88% |
| Caco-2 | - | 0.7978 | 79.78% |
| Blood Brain Barrier | + | 0.5885 | 58.85% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.5170 | 51.70% |
| OATP2B1 inhibitior | - | 0.5811 | 58.11% |
| OATP1B1 inhibitior | + | 0.8826 | 88.26% |
| OATP1B3 inhibitior | + | 0.9346 | 93.46% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.7650 | 76.50% |
| BSEP inhibitior | - | 0.7805 | 78.05% |
| P-glycoprotein inhibitior | - | 0.5877 | 58.77% |
| P-glycoprotein substrate | + | 0.5649 | 56.49% |
| CYP3A4 substrate | + | 0.6477 | 64.77% |
| 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 | - | 0.6603 | 66.03% |
| 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 | - | 0.9283 | 92.83% |
| Skin irritation | - | 0.5374 | 53.74% |
| Skin corrosion | - | 0.9559 | 95.59% |
| Ames mutagenesis | - | 0.7615 | 76.15% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6977 | 69.77% |
| Micronuclear | - | 0.9500 | 95.00% |
| Hepatotoxicity | - | 0.6946 | 69.46% |
| skin sensitisation | - | 0.8942 | 89.42% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.9111 | 91.11% |
| Mitochondrial toxicity | + | 0.8000 | 80.00% |
| Nephrotoxicity | - | 0.8535 | 85.35% |
| Acute Oral Toxicity (c) | III | 0.6366 | 63.66% |
| Estrogen receptor binding | + | 0.7068 | 70.68% |
| Androgen receptor binding | + | 0.7717 | 77.17% |
| Thyroid receptor binding | + | 0.5901 | 59.01% |
| Glucocorticoid receptor binding | + | 0.6658 | 66.58% |
| Aromatase binding | + | 0.6746 | 67.46% |
| PPAR gamma | + | 0.5351 | 53.51% |
| Honey bee toxicity | - | 0.8347 | 83.47% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.7000 | 70.00% |
| 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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.03% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.77% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.93% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.37% | 94.45% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.97% | 100.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 89.68% | 90.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.63% | 91.11% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 88.41% | 82.69% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 87.63% | 95.93% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.72% | 95.89% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 86.27% | 95.58% |
| CHEMBL4394 | Q9NYA1 | Sphingosine kinase 1 | 85.04% | 96.03% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 84.60% | 100.00% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 83.29% | 91.24% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 83.22% | 98.05% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 81.90% | 92.86% |
| CHEMBL2581 | P07339 | Cathepsin D | 81.62% | 98.95% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 81.61% | 94.75% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.92% | 95.89% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 162859924 |
| LOTUS | LTS0267959 |
| wikiData | Q105260300 |