[(2R,3R,4S,6S)-6-[(2R,3R,4S,6S)-6-[(2R,3S,4R,6S)-6-[(2R,3R,4S,6S)-6-[(2'R,3S,3'R,4'R,5aR,7S,9R,9aR)-7-[(1S)-1-[(3S,8R,9S,10R,13S,14S,17R)-17-hydroxy-3-[[(2R,6S)-4-methoxy-2-methyl-5-oxo-2H-pyran-6-yl]oxy]-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethoxy]-4'-methoxy-2',9-dimethylspiro[4,5a,6,7,9,9a-hexahydropyrano[3,4-c][1,2,5]trioxepine-3,6'-oxane]-3'-yl]oxy-4-methoxy-2-methyloxan-3-yl]oxy-4-hydroxy-2-methyloxan-3-yl]oxy-4-methoxy-2-methyloxan-3-yl]oxy-4-methoxy-2-methyloxan-3-yl] acetate
Internal ID | d69c2257-568a-43f1-9759-8f89c5ec05ad |
Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides |
IUPAC Name | [(2R,3R,4S,6S)-6-[(2R,3R,4S,6S)-6-[(2R,3S,4R,6S)-6-[(2R,3R,4S,6S)-6-[(2'R,3S,3'R,4'R,5aR,7S,9R,9aR)-7-[(1S)-1-[(3S,8R,9S,10R,13S,14S,17R)-17-hydroxy-3-[[(2R,6S)-4-methoxy-2-methyl-5-oxo-2H-pyran-6-yl]oxy]-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethoxy]-4'-methoxy-2',9-dimethylspiro[4,5a,6,7,9,9a-hexahydropyrano[3,4-c][1,2,5]trioxepine-3,6'-oxane]-3'-yl]oxy-4-methoxy-2-methyloxan-3-yl]oxy-4-hydroxy-2-methyloxan-3-yl]oxy-4-methoxy-2-methyloxan-3-yl]oxy-4-methoxy-2-methyloxan-3-yl] acetate |
SMILES (Canonical) | CC1C=C(C(=O)C(O1)OC2CCC3(C4CCC5(C(C4CC=C3C2)CCC5(C(C)OC6CC7C(C(O6)C)OOC8(CC(C(C(O8)C)OC9CC(C(C(O9)C)OC1CC(C(C(O1)C)OC1CC(C(C(O1)C)OC1CC(C(C(O1)C)OC(=O)C)OC)OC)O)OC)OC)CO7)O)C)C)OC |
SMILES (Isomeric) | C[C@@H]1C=C(C(=O)[C@H](O1)O[C@H]2CC[C@@]3([C@H]4CC[C@]5([C@H]([C@@H]4CC=C3C2)CC[C@@]5([C@H](C)O[C@H]6C[C@@H]7[C@@H]([C@H](O6)C)OO[C@@]8(C[C@H]([C@@H]([C@H](O8)C)O[C@H]9C[C@@H]([C@@H]([C@H](O9)C)O[C@H]1C[C@H]([C@@H]([C@H](O1)C)O[C@H]1C[C@@H]([C@@H]([C@H](O1)C)O[C@H]1C[C@@H]([C@@H]([C@H](O1)C)OC(=O)C)OC)OC)O)OC)OC)CO7)O)C)C)OC |
InChI | InChI=1S/C71H112O26/c1-34-25-49(76-12)60(74)67(82-34)90-44-19-22-68(10)43(26-44)17-18-45-46(68)20-23-69(11)47(45)21-24-71(69,75)41(8)88-56-31-53-66(39(6)87-56)96-97-70(33-81-53)32-54(80-16)65(40(7)95-70)94-59-30-52(79-15)63(37(4)86-59)92-55-27-48(73)61(35(2)83-55)91-57-29-51(78-14)64(38(5)85-57)93-58-28-50(77-13)62(36(3)84-58)89-42(9)72/h17,25,34-41,44-48,50-59,61-67,73,75H,18-24,26-33H2,1-16H3/t34-,35-,36-,37-,38-,39-,40-,41+,44+,45-,46+,47+,48-,50+,51+,52+,53-,54-,55+,56+,57+,58+,59+,61-,62-,63-,64-,65-,66-,67-,68+,69+,70+,71+/m1/s1 |
InChI Key | XMRMWAHPQIKBRO-OLKTWSSMSA-N |
Popularity | 0 references in papers |
Molecular Formula | C71H112O26 |
Molecular Weight | 1381.60 g/mol |
Exact Mass | 1380.74418367 g/mol |
Topological Polar Surface Area (TPSA) | 278.00 Ų |
XlogP | 6.20 |
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 | 99.66% | 91.11% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.41% | 96.09% |
CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 99.33% | 85.14% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 99.25% | 94.45% |
CHEMBL1914 | P06276 | Butyrylcholinesterase | 96.67% | 95.00% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.20% | 97.25% |
CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 95.74% | 93.40% |
CHEMBL2581 | P07339 | Cathepsin D | 95.29% | 98.95% |
CHEMBL204 | P00734 | Thrombin | 94.69% | 96.01% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.50% | 86.33% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 94.35% | 100.00% |
CHEMBL340 | P08684 | Cytochrome P450 3A4 | 93.66% | 91.19% |
CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 92.50% | 95.89% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.85% | 89.00% |
CHEMBL226 | P30542 | Adenosine A1 receptor | 91.72% | 95.93% |
CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 90.96% | 91.07% |
CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 90.44% | 94.08% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.32% | 95.56% |
CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 90.01% | 96.77% |
CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 89.61% | 97.14% |
CHEMBL241 | Q14432 | Phosphodiesterase 3A | 89.55% | 92.94% |
CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 88.83% | 97.33% |
CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 88.45% | 92.88% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.37% | 95.89% |
CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.89% | 99.23% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.85% | 97.09% |
CHEMBL1871 | P10275 | Androgen Receptor | 86.09% | 96.43% |
CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 85.85% | 97.28% |
CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 85.77% | 92.62% |
CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.19% | 94.00% |
CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 83.75% | 95.71% |
CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 83.68% | 93.00% |
CHEMBL5028 | O14672 | ADAM10 | 83.44% | 97.50% |
CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 83.44% | 82.69% |
CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 83.38% | 100.00% |
CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 83.34% | 96.90% |
CHEMBL4072 | P07858 | Cathepsin B | 82.25% | 93.67% |
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.
Periploca sepium |
PubChem | 154497180 |
LOTUS | LTS0231002 |
wikiData | Q105331386 |