[(3S,8S,9R,10R,12R,13S,14R,17S)-17-acetyl-3-[(2R,4S,5R,6R)-5-[(2S,4S,5R,6R)-5-[(2S,4S,5R,6R)-5-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-8,14-dihydroxy-10,13-dimethyl-2,3,4,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-12-yl] benzoate
Internal ID | 88342ae4-f34e-4ce1-b910-c6de0cc7fb6f |
Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides |
IUPAC Name | [(3S,8S,9R,10R,12R,13S,14R,17S)-17-acetyl-3-[(2R,4S,5R,6R)-5-[(2S,4S,5R,6R)-5-[(2S,4S,5R,6R)-5-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-8,14-dihydroxy-10,13-dimethyl-2,3,4,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-12-yl] benzoate |
SMILES (Canonical) | CC1C(C(C(C(O1)OC2C(OC(CC2OC)OC3C(OC(CC3OC)OC4C(OC(CC4OC)OC5CCC6(C7CC(C8(C(CCC8(C7(CC=C6C5)O)O)C(=O)C)C)OC(=O)C9=CC=CC=C9)C)C)C)C)O)OC)O |
SMILES (Isomeric) | C[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H](C[C@@H]2OC)O[C@@H]3[C@H](O[C@H](C[C@@H]3OC)O[C@@H]4[C@H](O[C@H](C[C@@H]4OC)O[C@H]5CC[C@@]6([C@H]7C[C@H]([C@@]8([C@H](CC[C@@]8([C@@]7(CC=C6C5)O)O)C(=O)C)C)OC(=O)C9=CC=CC=C9)C)C)C)C)O)OC)O |
InChI | InChI=1S/C56H84O19/c1-28(57)36-19-22-56(62)54(36,7)41(72-51(60)33-15-13-12-14-16-33)27-40-53(6)20-18-35(23-34(53)17-21-55(40,56)61)71-42-24-37(63-8)47(30(3)67-42)73-43-25-38(64-9)48(31(4)68-43)74-44-26-39(65-10)49(32(5)69-44)75-52-46(59)50(66-11)45(58)29(2)70-52/h12-17,29-32,35-50,52,58-59,61-62H,18-27H2,1-11H3/t29-,30-,31-,32-,35+,36-,37+,38+,39+,40-,41-,42+,43+,44+,45-,46-,47-,48-,49-,50+,52+,53+,54+,55+,56-/m1/s1 |
InChI Key | OKZWOVUSLSBKCS-VCXUNVBGSA-N |
Popularity | 0 references in papers |
Molecular Formula | C56H84O19 |
Molecular Weight | 1061.30 g/mol |
Exact Mass | 1060.56068045 g/mol |
Topological Polar Surface Area (TPSA) | 235.00 Ų |
XlogP | 3.30 |
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 |
---|---|---|---|---|
CHEMBL2581 | P07339 | Cathepsin D | 96.14% | 98.95% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.14% | 96.09% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 96.10% | 86.33% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.19% | 91.11% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.17% | 89.00% |
CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 90.64% | 99.23% |
CHEMBL5028 | O14672 | ADAM10 | 90.59% | 97.50% |
CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 90.54% | 83.00% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.64% | 95.56% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.47% | 100.00% |
CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 87.16% | 94.62% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.40% | 95.89% |
CHEMBL1951 | P21397 | Monoamine oxidase A | 86.17% | 91.49% |
CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 85.05% | 94.08% |
CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.14% | 91.19% |
CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.67% | 97.14% |
CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 82.21% | 91.07% |
CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.75% | 95.89% |
CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 81.65% | 95.50% |
CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 81.48% | 100.00% |
CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.01% | 96.00% |
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.
Araujia sericifera |
PubChem | 11018596 |
LOTUS | LTS0206751 |
wikiData | Q105193853 |