(3S,5R,6R,9S,10R,13R,14R,17R)-10,13-dimethyl-17-[(2R,5R)-5-[(1R,2R)-2-methylcyclopropyl]hexan-2-yl]-1,2,3,4,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,5,6-triol
| Internal ID | 68167b26-d675-4222-aad8-b0915a448720 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Cholestane steroids > Cholesterols and derivatives |
| IUPAC Name | (3S,5R,6R,9S,10R,13R,14R,17R)-10,13-dimethyl-17-[(2R,5R)-5-[(1R,2R)-2-methylcyclopropyl]hexan-2-yl]-1,2,3,4,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,5,6-triol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C29H48O3/c1-17(21-14-19(21)3)6-7-18(2)23-8-9-24-22-15-26(31)29(32)16-20(30)10-13-28(29,5)25(22)11-12-27(23,24)4/h15,17-21,23-26,30-32H,6-14,16H2,1-5H3/t17-,18-,19-,20+,21+,23-,24+,25+,26-,27-,28-,29+/m1/s1 |
| InChI Key | XBQGUBDBOJFWAO-XOJZZAMXSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C29H48O3 |
| Molecular Weight | 444.70 g/mol |
| Exact Mass | 444.36034539 g/mol |
| Topological Polar Surface Area (TPSA) | 60.70 Ų |
| XlogP | 6.40 |
| Atomic LogP (AlogP) | 5.72 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of (3S,5R,6R,9S,10R,13R,14R,17R)-10,13-dimethyl-17-[(2R,5R)-5-[(1R,2R)-2-methylcyclopropyl]hexan-2-yl]-1,2,3,4,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,5,6-triol](https://plantaedb.com/storage/docs/compounds/2023/11/2a3d5110-865a-11ee-8643-81d5ab671e7e.jpg "2D Structure of (3S,5R,6R,9S,10R,13R,14R,17R)-10,13-dimethyl-17-[(2R,5R)-5-[(1R,2R)-2-methylcyclopropyl]hexan-2-yl]-1,2,3,4,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,5,6-triol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9868 | 98.68% |
| Caco-2 | - | 0.5523 | 55.23% |
| Blood Brain Barrier | + | 0.8149 | 81.49% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.5071 | 50.71% |
| OATP2B1 inhibitior | - | 0.5739 | 57.39% |
| OATP1B1 inhibitior | + | 0.8281 | 82.81% |
| OATP1B3 inhibitior | + | 0.9640 | 96.40% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.4810 | 48.10% |
| P-glycoprotein inhibitior | - | 0.6553 | 65.53% |
| P-glycoprotein substrate | + | 0.5896 | 58.96% |
| CYP3A4 substrate | + | 0.6729 | 67.29% |
| CYP2C9 substrate | - | 0.5858 | 58.58% |
| CYP2D6 substrate | - | 0.7545 | 75.45% |
| CYP3A4 inhibition | - | 0.8705 | 87.05% |
| CYP2C9 inhibition | - | 0.8032 | 80.32% |
| CYP2C19 inhibition | - | 0.6473 | 64.73% |
| CYP2D6 inhibition | - | 0.9375 | 93.75% |
| CYP1A2 inhibition | - | 0.8706 | 87.06% |
| CYP2C8 inhibition | - | 0.7723 | 77.23% |
| CYP inhibitory promiscuity | - | 0.7859 | 78.59% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.5895 | 58.95% |
| Eye corrosion | - | 0.9913 | 99.13% |
| Eye irritation | - | 0.9661 | 96.61% |
| Skin irritation | + | 0.5452 | 54.52% |
| Skin corrosion | - | 0.9305 | 93.05% |
| Ames mutagenesis | - | 0.6732 | 67.32% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4905 | 49.05% |
| Micronuclear | - | 0.8400 | 84.00% |
| Hepatotoxicity | + | 0.5306 | 53.06% |
| skin sensitisation | - | 0.7702 | 77.02% |
| Respiratory toxicity | + | 0.7333 | 73.33% |
| Reproductive toxicity | + | 0.9778 | 97.78% |
| Mitochondrial toxicity | + | 1.0000 | 100.00% |
| Nephrotoxicity | - | 0.8979 | 89.79% |
| Acute Oral Toxicity (c) | I | 0.3201 | 32.01% |
| Estrogen receptor binding | + | 0.7750 | 77.50% |
| Androgen receptor binding | + | 0.7092 | 70.92% |
| Thyroid receptor binding | + | 0.5584 | 55.84% |
| Glucocorticoid receptor binding | + | 0.7739 | 77.39% |
| Aromatase binding | - | 0.5000 | 50.00% |
| PPAR gamma | - | 0.5222 | 52.22% |
| Honey bee toxicity | - | 0.8091 | 80.91% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.9785 | 97.85% |
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 |
|---|---|---|---|---|
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 97.73% | 82.69% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.51% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.27% | 97.25% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 97.26% | 90.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.14% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.13% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.99% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.08% | 98.95% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.27% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.21% | 95.89% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 83.16% | 95.89% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.84% | 100.00% |
| CHEMBL1871 | P10275 | Androgen Receptor | 80.93% | 96.43% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 80.76% | 96.61% |
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 | 16099501 |
| LOTUS | LTS0024341 |
| wikiData | Q105324629 |