[(3S,8S,9R,10R,12R,13S,14R,17R)-17-acetyl-8,14-dihydroxy-3-[(2R,4S,5R,6R)-5-[(2S,4S,5S,6R)-4-hydroxy-5-[(2S,4S,5R,6R)-4-methoxy-5-[(2S,4R,5R,6R)-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-2,3,4,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-12-yl] (E)-3-phenylprop-2-enoate
Internal ID | c6daea07-8b78-48d4-a744-4fa94d33ca6f |
Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides |
IUPAC Name | [(3S,8S,9R,10R,12R,13S,14R,17R)-17-acetyl-8,14-dihydroxy-3-[(2R,4S,5R,6R)-5-[(2S,4S,5S,6R)-4-hydroxy-5-[(2S,4S,5R,6R)-4-methoxy-5-[(2S,4R,5R,6R)-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-2,3,4,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-12-yl] (E)-3-phenylprop-2-enoate |
SMILES (Canonical) | CC1C(C(CC(O1)OC2C(OC(CC2OC)OC3CCC4(C5CC(C6(C(CCC6(C5(CC=C4C3)O)O)C(=O)C)C)OC(=O)C=CC7=CC=CC=C7)C)C)O)OC8CC(C(C(O8)C)OC9CC(C(C(O9)C)OC1C(C(C(C(O1)CO)O)O)O)OC)OC |
SMILES (Isomeric) | C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@@H]2[C@H](O[C@H](C[C@@H]2OC)O[C@H]3CC[C@@]4([C@H]5C[C@H]([C@@]6([C@@H](CC[C@@]6([C@@]5(CC=C4C3)O)O)C(=O)C)C)OC(=O)/C=C/C7=CC=CC=C7)C)C)O)O[C@H]8C[C@@H]([C@@H]([C@H](O8)C)O[C@H]9C[C@H]([C@@H]([C@H](O9)C)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)OC)OC |
InChI | InChI=1S/C63H94O23/c1-31(65)39-20-23-63(72)61(39,7)46(82-47(67)17-16-36-14-12-11-13-15-36)29-45-60(6)21-19-38(24-37(60)18-22-62(45,63)71)80-49-26-41(73-8)56(33(3)77-49)84-48-25-40(66)55(32(2)76-48)83-50-27-42(74-9)57(34(4)78-50)85-51-28-43(75-10)58(35(5)79-51)86-59-54(70)53(69)52(68)44(30-64)81-59/h11-18,32-35,38-46,48-59,64,66,68-72H,19-30H2,1-10H3/b17-16+/t32-,33-,34-,35-,38+,39+,40+,41+,42+,43-,44-,45-,46-,48+,49+,50+,51+,52-,53+,54-,55-,56-,57-,58-,59+,60+,61+,62+,63-/m1/s1 |
InChI Key | WYMAMSGXOQZCRJ-XLHFKRHYSA-N |
Popularity | 0 references in papers |
Molecular Formula | C63H94O23 |
Molecular Weight | 1219.40 g/mol |
Exact Mass | 1218.61858924 g/mol |
Topological Polar Surface Area (TPSA) | 305.00 Ų |
XlogP | 2.60 |
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 |
---|---|---|---|---|
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.42% | 91.11% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.23% | 96.09% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 97.61% | 86.33% |
CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 96.45% | 96.00% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.35% | 95.56% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 94.38% | 89.00% |
CHEMBL2581 | P07339 | Cathepsin D | 93.65% | 98.95% |
CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.04% | 85.14% |
CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 92.27% | 95.50% |
CHEMBL5028 | O14672 | ADAM10 | 92.26% | 97.50% |
CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 90.54% | 94.62% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.94% | 97.09% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.45% | 100.00% |
CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 87.70% | 94.08% |
CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 84.96% | 94.23% |
CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 84.38% | 97.33% |
CHEMBL226 | P30542 | Adenosine A1 receptor | 83.71% | 95.93% |
CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.72% | 95.89% |
CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.62% | 100.00% |
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.
Asclepias syriaca |
PubChem | 25208824 |
LOTUS | LTS0128231 |
wikiData | Q105322403 |