[(3R,5R,9R,10R,13R,14S,17R)-17-[(2S,3R)-3,6-dihydroxy-6-methylheptan-2-yl]-14-hydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] dihydrogen phosphate
| Internal ID | debaa66f-6e2f-46ee-b774-973ce6cc3019 |
| 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 | [(3R,5R,9R,10R,13R,14S,17R)-17-[(2S,3R)-3,6-dihydroxy-6-methylheptan-2-yl]-14-hydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] dihydrogen phosphate |
| SMILES (Canonical) | CC(C1CCC2(C1(CCC3C2=CC(=O)C4C3(CCC(C4)OP(=O)(O)O)C)C)O)C(CCC(C)(C)O)O |
| SMILES (Isomeric) | C[C@@H]([C@H]1CC[C@@]2([C@@]1(CC[C@H]3C2=CC(=O)[C@H]4[C@@]3(CC[C@H](C4)OP(=O)(O)O)C)C)O)[C@@H](CCC(C)(C)O)O |
| InChI | InChI=1S/C27H45O8P/c1-16(22(28)9-10-24(2,3)30)18-8-13-27(31)20-15-23(29)21-14-17(35-36(32,33)34)6-11-25(21,4)19(20)7-12-26(18,27)5/h15-19,21-22,28,30-31H,6-14H2,1-5H3,(H2,32,33,34)/t16-,17+,18+,19-,21-,22+,25+,26+,27+/m0/s1 |
| InChI Key | GIUAFYXKULGOEW-DUIYOXMUSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H45O8P |
| Molecular Weight | 528.60 g/mol |
| Exact Mass | 528.28520539 g/mol |
| Topological Polar Surface Area (TPSA) | 145.00 Ų |
| XlogP | 1.60 |
| Atomic LogP (AlogP) | 3.89 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
![2D Structure of [(3R,5R,9R,10R,13R,14S,17R)-17-[(2S,3R)-3,6-dihydroxy-6-methylheptan-2-yl]-14-hydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] dihydrogen phosphate](https://plantaedb.com/storage/docs/compounds/2023/11/0ebb1d70-862c-11ee-b3c2-3ff975855d14.jpg "2D Structure of [(3R,5R,9R,10R,13R,14S,17R)-17-[(2S,3R)-3,6-dihydroxy-6-methylheptan-2-yl]-14-hydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] dihydrogen phosphate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9823 | 98.23% |
| Caco-2 | - | 0.6696 | 66.96% |
| Blood Brain Barrier | + | 0.7638 | 76.38% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.8131 | 81.31% |
| OATP2B1 inhibitior | - | 0.5680 | 56.80% |
| OATP1B1 inhibitior | + | 0.8649 | 86.49% |
| OATP1B3 inhibitior | + | 0.9017 | 90.17% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | + | 0.6948 | 69.48% |
| P-glycoprotein inhibitior | - | 0.4770 | 47.70% |
| P-glycoprotein substrate | + | 0.5994 | 59.94% |
| CYP3A4 substrate | + | 0.7028 | 70.28% |
| CYP2C9 substrate | - | 0.8060 | 80.60% |
| CYP2D6 substrate | - | 0.8790 | 87.90% |
| CYP3A4 inhibition | - | 0.7401 | 74.01% |
| CYP2C9 inhibition | - | 0.8266 | 82.66% |
| CYP2C19 inhibition | - | 0.8472 | 84.72% |
| CYP2D6 inhibition | - | 0.9124 | 91.24% |
| CYP1A2 inhibition | - | 0.8826 | 88.26% |
| CYP2C8 inhibition | - | 0.5916 | 59.16% |
| CYP inhibitory promiscuity | - | 0.7252 | 72.52% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8700 | 87.00% |
| Carcinogenicity (trinary) | Non-required | 0.6314 | 63.14% |
| Eye corrosion | - | 0.9771 | 97.71% |
| Eye irritation | - | 0.9413 | 94.13% |
| Skin irritation | - | 0.6265 | 62.65% |
| Skin corrosion | - | 0.8820 | 88.20% |
| Ames mutagenesis | - | 0.7070 | 70.70% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4426 | 44.26% |
| Micronuclear | - | 0.6400 | 64.00% |
| Hepatotoxicity | - | 0.5344 | 53.44% |
| skin sensitisation | - | 0.7948 | 79.48% |
| Respiratory toxicity | + | 0.7889 | 78.89% |
| Reproductive toxicity | + | 1.0000 | 100.00% |
| Mitochondrial toxicity | + | 0.9000 | 90.00% |
| Nephrotoxicity | - | 0.7720 | 77.20% |
| Acute Oral Toxicity (c) | III | 0.5041 | 50.41% |
| Estrogen receptor binding | + | 0.7410 | 74.10% |
| Androgen receptor binding | + | 0.7789 | 77.89% |
| Thyroid receptor binding | + | 0.5980 | 59.80% |
| Glucocorticoid receptor binding | + | 0.7486 | 74.86% |
| Aromatase binding | + | 0.6923 | 69.23% |
| PPAR gamma | + | 0.5518 | 55.18% |
| Honey bee toxicity | - | 0.7841 | 78.41% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 1.0000 | 100.00% |
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 | 99.88% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.04% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.36% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.66% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.17% | 97.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.70% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.93% | 98.95% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 91.91% | 97.29% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 91.63% | 82.69% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 91.46% | 95.89% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 89.91% | 100.00% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 89.48% | 89.34% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 88.44% | 93.31% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 87.02% | 96.77% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.18% | 100.00% |
| CHEMBL3746 | P80365 | 11-beta-hydroxysteroid dehydrogenase 2 | 85.98% | 94.78% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 84.07% | 98.05% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.91% | 97.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.42% | 95.56% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 83.11% | 92.62% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.02% | 86.33% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 82.37% | 91.07% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 81.90% | 100.00% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 81.63% | 85.31% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.60% | 89.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.50% | 95.89% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 80.69% | 94.23% |
| CHEMBL3975 | P09467 | Fructose-1,6-bisphosphatase | 80.65% | 92.95% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 21724362 |
| LOTUS | LTS0171688 |
| wikiData | Q105009213 |