[(2S,3R,5R,9R,10R,13R,14S,17R)-17-[(2S,3R)-3,6-dihydroxy-6-methylheptan-2-yl]-2,14-dihydroxy-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 | c8f7ef44-6fdc-4695-b547-15588e670844 |
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 | [(2S,3R,5R,9R,10R,13R,14S,17R)-17-[(2S,3R)-3,6-dihydroxy-6-methylheptan-2-yl]-2,14-dihydroxy-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(CC(C(C4)OP(=O)(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(C[C@@H]([C@@H](C4)OP(=O)(O)O)O)C)C)O)[C@@H](CCC(C)(C)O)O |
InChI | InChI=1S/C27H45O9P/c1-15(20(28)8-9-24(2,3)31)16-7-11-27(32)18-12-21(29)19-13-23(36-37(33,34)35)22(30)14-25(19,4)17(18)6-10-26(16,27)5/h12,15-17,19-20,22-23,28,30-32H,6-11,13-14H2,1-5H3,(H2,33,34,35)/t15-,16+,17-,19-,20+,22-,23+,25+,26+,27+/m0/s1 |
InChI Key | ALZRZRFBTMQEBA-HNPHCAPQSA-N |
Popularity | 0 references in papers |
Molecular Formula | C27H45O9P |
Molecular Weight | 544.60 g/mol |
Exact Mass | 544.28012001 g/mol |
Topological Polar Surface Area (TPSA) | 165.00 Ų |
XlogP | 0.60 |
There are no found synonyms. |
Target | Value | Probability (raw) | Probability (%) |
---|---|---|---|
No predicted properties yet! |
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 | 99.84% | 97.25% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.63% | 96.09% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.33% | 91.11% |
CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 98.21% | 85.14% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.85% | 97.09% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.83% | 94.45% |
CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 93.06% | 97.29% |
CHEMBL2581 | P07339 | Cathepsin D | 90.83% | 98.95% |
CHEMBL221 | P23219 | Cyclooxygenase-1 | 90.26% | 90.17% |
CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 90.24% | 100.00% |
CHEMBL226 | P30542 | Adenosine A1 receptor | 89.77% | 95.93% |
CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 88.80% | 91.07% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.30% | 95.89% |
CHEMBL3746 | P80365 | 11-beta-hydroxysteroid dehydrogenase 2 | 87.91% | 94.78% |
CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 87.65% | 97.14% |
CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 87.22% | 82.69% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.43% | 100.00% |
CHEMBL1907 | P15144 | Aminopeptidase N | 85.85% | 93.31% |
CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 83.93% | 94.23% |
CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 83.90% | 96.61% |
CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 83.47% | 95.89% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.41% | 95.56% |
CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.94% | 100.00% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.90% | 89.00% |
CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 81.55% | 89.34% |
CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 81.46% | 100.00% |
CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 81.06% | 97.33% |
CHEMBL1902 | P62942 | FK506-binding protein 1A | 80.98% | 97.05% |
CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 80.75% | 96.77% |
CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 80.19% | 89.50% |
CHEMBL2094135 | Q96BI3 | Gamma-secretase | 80.12% | 98.05% |
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.
To see more specific details click the taxa you are interested in.
Spinacia oleracea |
PubChem | 101672230 |
LOTUS | LTS0251228 |
wikiData | Q104914477 |