(2R,3S,5S,8S,9S,10S,13S,14S,17S)-17-[(2S,3R,4R,5S)-3,4-dihydroxy-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-2,3-diol
Internal ID | 50ad9b6f-068b-4857-983a-3edde14d950a |
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 | (2R,3S,5S,8S,9S,10S,13S,14S,17S)-17-[(2S,3R,4R,5S)-3,4-dihydroxy-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-2,3-diol |
SMILES (Canonical) | CC(C)C(C)C(C(C(C)C1CCC2C1(CCC3C2CCC4C3(CC(C(C4)O)O)C)C)O)O |
SMILES (Isomeric) | C[C@@H]([C@@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@@H]2CC[C@@H]4[C@@]3(C[C@H]([C@H](C4)O)O)C)C)[C@H]([C@@H]([C@@H](C)C(C)C)O)O |
InChI | InChI=1S/C28H50O4/c1-15(2)16(3)25(31)26(32)17(4)20-9-10-21-19-8-7-18-13-23(29)24(30)14-28(18,6)22(19)11-12-27(20,21)5/h15-26,29-32H,7-14H2,1-6H3/t16-,17-,18-,19+,20-,21-,22-,23-,24+,25+,26+,27+,28-/m0/s1 |
InChI Key | VXBLCLVRWCLEOX-FUVVQBHTSA-N |
Popularity | 0 references in papers |
Molecular Formula | C28H50O4 |
Molecular Weight | 450.70 g/mol |
Exact Mass | 450.37091007 g/mol |
Topological Polar Surface Area (TPSA) | 80.90 Ų |
XlogP | 6.30 |
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 |
---|---|---|---|---|
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.64% | 96.09% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.70% | 97.25% |
CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 94.68% | 96.38% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.62% | 91.11% |
CHEMBL2094135 | Q96BI3 | Gamma-secretase | 90.98% | 98.05% |
CHEMBL237 | P41145 | Kappa opioid receptor | 90.37% | 98.10% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.07% | 94.45% |
CHEMBL221 | P23219 | Cyclooxygenase-1 | 89.90% | 90.17% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.60% | 97.09% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.97% | 100.00% |
CHEMBL2996 | Q05655 | Protein kinase C delta | 86.08% | 97.79% |
CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 84.26% | 85.14% |
CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 83.97% | 92.88% |
CHEMBL2007625 | O75874 | Isocitrate dehydrogenase [NADP] cytoplasmic | 83.84% | 99.00% |
CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 83.42% | 95.89% |
CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 83.29% | 96.77% |
CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 82.92% | 89.05% |
CHEMBL226 | P30542 | Adenosine A1 receptor | 82.80% | 95.93% |
CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 82.70% | 92.86% |
CHEMBL4581 | P52732 | Kinesin-like protein 1 | 81.79% | 93.18% |
CHEMBL2534 | O15530 | 3-phosphoinositide dependent protein kinase-1 | 81.57% | 95.36% |
CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 81.10% | 95.58% |
CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.88% | 100.00% |
CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.88% | 97.14% |
CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 80.82% | 82.69% |
CHEMBL1914 | P06276 | Butyrylcholinesterase | 80.73% | 95.00% |
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.
Arabidopsis thaliana |
PubChem | 162955328 |
LOTUS | LTS0029814 |
wikiData | Q105298403 |