17-(3-Hydroxy-6-methyl-5-methylideneheptan-2-yl)-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-diol
| Internal ID | 6d841da3-9ec4-4b4e-b275-1d948b7a2f7c |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Bile acids, alcohols and derivatives > Hydroxy bile acids, alcohols and derivatives > Trihydroxy bile acids, alcohols and derivatives |
| IUPAC Name | 17-(3-hydroxy-6-methyl-5-methylideneheptan-2-yl)-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-diol |
| SMILES (Canonical) | CC(C)C(=C)CC(C(C)C1(CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C)O)O |
| SMILES (Isomeric) | CC(C)C(=C)CC(C(C)C1(CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C)O)O |
| InChI | InChI=1S/C28H46O3/c1-17(2)18(3)15-25(30)19(4)28(31)14-11-24-22-8-7-20-16-21(29)9-12-26(20,5)23(22)10-13-27(24,28)6/h7,17,19,21-25,29-31H,3,8-16H2,1-2,4-6H3 |
| InChI Key | KBTPEFUFGHDLIZ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H46O3 |
| Molecular Weight | 430.70 g/mol |
| Exact Mass | 430.34469533 g/mol |
| Topological Polar Surface Area (TPSA) | 60.70 Ų |
| XlogP | 6.40 |
| Atomic LogP (AlogP) | 5.64 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of 17-(3-Hydroxy-6-methyl-5-methylideneheptan-2-yl)-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-diol](https://plantaedb.com/storage/docs/compounds/2023/11/ba5ad7b0-818d-11ee-a33e-317521dddf4b.jpg "2D Structure of 17-(3-Hydroxy-6-methyl-5-methylideneheptan-2-yl)-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-diol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9937 | 99.37% |
| Caco-2 | - | 0.5463 | 54.63% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Lysosomes | 0.4773 | 47.73% |
| OATP2B1 inhibitior | - | 0.5824 | 58.24% |
| OATP1B1 inhibitior | + | 0.9219 | 92.19% |
| OATP1B3 inhibitior | + | 0.8853 | 88.53% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.7727 | 77.27% |
| P-glycoprotein inhibitior | - | 0.6478 | 64.78% |
| P-glycoprotein substrate | + | 0.6133 | 61.33% |
| CYP3A4 substrate | + | 0.6628 | 66.28% |
| CYP2C9 substrate | - | 0.5811 | 58.11% |
| CYP2D6 substrate | - | 0.7340 | 73.40% |
| CYP3A4 inhibition | - | 0.8466 | 84.66% |
| CYP2C9 inhibition | - | 0.8535 | 85.35% |
| CYP2C19 inhibition | - | 0.7829 | 78.29% |
| CYP2D6 inhibition | - | 0.9443 | 94.43% |
| CYP1A2 inhibition | - | 0.9050 | 90.50% |
| CYP2C8 inhibition | + | 0.6300 | 63.00% |
| CYP inhibitory promiscuity | - | 0.6156 | 61.56% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.6215 | 62.15% |
| Eye corrosion | - | 0.9912 | 99.12% |
| Eye irritation | - | 0.9569 | 95.69% |
| Skin irritation | + | 0.5241 | 52.41% |
| Skin corrosion | - | 0.9364 | 93.64% |
| Ames mutagenesis | - | 0.8200 | 82.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7041 | 70.41% |
| Micronuclear | - | 0.9300 | 93.00% |
| Hepatotoxicity | + | 0.7180 | 71.80% |
| skin sensitisation | - | 0.6659 | 66.59% |
| Respiratory toxicity | + | 0.7667 | 76.67% |
| Reproductive toxicity | + | 0.9556 | 95.56% |
| Mitochondrial toxicity | + | 0.9875 | 98.75% |
| Nephrotoxicity | - | 0.6367 | 63.67% |
| Acute Oral Toxicity (c) | I | 0.8252 | 82.52% |
| Estrogen receptor binding | + | 0.8019 | 80.19% |
| Androgen receptor binding | + | 0.8062 | 80.62% |
| Thyroid receptor binding | + | 0.6092 | 60.92% |
| Glucocorticoid receptor binding | + | 0.7554 | 75.54% |
| Aromatase binding | + | 0.5937 | 59.37% |
| PPAR gamma | + | 0.5722 | 57.22% |
| Honey bee toxicity | - | 0.7516 | 75.16% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.6600 | 66.00% |
| Fish aquatic toxicity | + | 0.9937 | 99.37% |
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 | 98.61% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.86% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.65% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.23% | 98.95% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 91.39% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.10% | 97.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 88.87% | 95.93% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 88.77% | 89.05% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 87.42% | 82.69% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 87.41% | 90.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.33% | 94.45% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.78% | 95.89% |
| CHEMBL2959 | Q08881 | Tyrosine-protein kinase ITK/TSK | 82.38% | 95.00% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 81.61% | 90.08% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 81.52% | 94.75% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.48% | 95.89% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.34% | 90.71% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.05% | 92.62% |
| CHEMBL1871 | P10275 | Androgen Receptor | 80.02% | 96.43% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 75964134 |
| LOTUS | LTS0197612 |
| wikiData | Q105138518 |