[(3S,4S,5S,9R,10R,13R,14R,17R)-17-[(2S,3R,5R)-5-ethyl-3-hydroxy-6-methylheptan-2-yl]-14-hydroxy-4,10,13-trimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate
Internal ID | e259f6e3-cdbf-4c91-b34e-e86a087dac2b |
Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Stigmastanes and derivatives |
IUPAC Name | [(3S,4S,5S,9R,10R,13R,14R,17R)-17-[(2S,3R,5R)-5-ethyl-3-hydroxy-6-methylheptan-2-yl]-14-hydroxy-4,10,13-trimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate |
SMILES (Canonical) | CCC(CC(C(C)C1CCC2(C1(CCC3C2=CC(=O)C4C3(CCC(C4C)OC(=O)C5=CC=CC=C5)C)C)O)O)C(C)C |
SMILES (Isomeric) | CC[C@H](C[C@H]([C@@H](C)[C@H]1CC[C@]2([C@@]1(CC[C@H]3C2=CC(=O)[C@@H]4[C@@]3(CC[C@@H]([C@H]4C)OC(=O)C5=CC=CC=C5)C)C)O)O)C(C)C |
InChI | InChI=1S/C37H54O5/c1-8-25(22(2)3)20-30(38)23(4)27-15-19-37(41)29-21-31(39)33-24(5)32(42-34(40)26-12-10-9-11-13-26)16-17-35(33,6)28(29)14-18-36(27,37)7/h9-13,21-25,27-28,30,32-33,38,41H,8,14-20H2,1-7H3/t23-,24+,25+,27+,28-,30+,32-,33+,35+,36+,37-/m0/s1 |
InChI Key | SZMPGALUPQEYJH-HRWKQPBWSA-N |
Popularity | 0 references in papers |
Molecular Formula | C37H54O5 |
Molecular Weight | 578.80 g/mol |
Exact Mass | 578.39712482 g/mol |
Topological Polar Surface Area (TPSA) | 83.80 Ų |
XlogP | 7.70 |
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 |
---|---|---|---|---|
CHEMBL2581 | P07339 | Cathepsin D | 99.55% | 98.95% |
CHEMBL221 | P23219 | Cyclooxygenase-1 | 99.55% | 90.17% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 96.09% | 86.33% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.80% | 91.11% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.51% | 96.09% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.79% | 97.25% |
CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 93.10% | 94.23% |
CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 89.05% | 82.69% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.38% | 95.56% |
CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.06% | 99.23% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.94% | 97.09% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.94% | 95.89% |
CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 85.07% | 96.47% |
CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 84.17% | 95.89% |
CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 84.02% | 94.08% |
CHEMBL4208 | P20618 | Proteasome component C5 | 83.93% | 90.00% |
CHEMBL5028 | O14672 | ADAM10 | 82.80% | 97.50% |
CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.36% | 100.00% |
CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.45% | 91.07% |
CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.25% | 97.14% |
CHEMBL2095172 | P14867 | GABA-A receptor; alpha-1/beta-2/gamma-2 | 80.20% | 92.67% |
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.
Solanum virginianum |
PubChem | 162981886 |
LOTUS | LTS0199236 |
wikiData | Q105264256 |