(2S,6S)-6-[[(3S,8R,9S,10R,13R,14S,17S)-17-[(1R)-1-[(3R,4'R,5'R,5aR,6'S,7R,9S,9aS)-5'-[(2R,4R,5R,6S)-5-[(2S,4R,5S,6R)-5-[(2R,4R,5R,6S)-5-[(2R,3S,4R,5S,6S)-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-4'-methoxy-6',9-dimethylspiro[4,5a,6,7,9,9a-hexahydropyrano[3,4-c][1,2,5]trioxepine-3,2'-oxane]-7-yl]oxyethyl]-17-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-methoxy-2-methyl-2H-pyran-5-one

Details

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Internal ID f7316591-96e2-4e6d-b56c-2e7cf594e738
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides
IUPAC Name (2S,6S)-6-[[(3S,8R,9S,10R,13R,14S,17S)-17-[(1R)-1-[(3R,4'R,5'R,5aR,6'S,7R,9S,9aS)-5'-[(2R,4R,5R,6S)-5-[(2S,4R,5S,6R)-5-[(2R,4R,5R,6S)-5-[(2R,3S,4R,5S,6S)-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-4'-methoxy-6',9-dimethylspiro[4,5a,6,7,9,9a-hexahydropyrano[3,4-c][1,2,5]trioxepine-3,2'-oxane]-7-yl]oxyethyl]-17-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-methoxy-2-methyl-2H-pyran-5-one
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)OC1C(C(C(C(O1)C)O)OC)O)OC)OC)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]1[C@H]([C@@H]([C@H]([C@@H](O1)C)O)OC)O)OC)OC)OC)OC)CO7)O)C)C)OC
InChI InChI=1S/C70H112O26/c1-33-25-46(75-11)57(72)65(82-33)89-42-19-22-67(9)41(26-42)17-18-43-44(67)20-23-68(10)45(43)21-24-70(68,74)40(8)88-52-30-50-63(38(6)86-52)95-96-69(32-81-50)31-51(79-15)62(39(7)94-69)92-55-28-48(77-13)60(36(4)84-55)90-53-27-47(76-12)59(35(3)83-53)91-54-29-49(78-14)61(37(5)85-54)93-66-58(73)64(80-16)56(71)34(2)87-66/h17,25,33-40,42-45,47-56,58-66,71,73-74H,18-24,26-32H2,1-16H3/t33-,34-,35+,36-,37-,38-,39-,40+,42-,43+,44-,45-,47+,48+,49+,50+,51+,52+,53-,54+,55+,56-,58-,59-,60+,61+,62+,63-,64+,65+,66+,67-,68+,69+,70+/m0/s1
InChI Key FKEFEVSJQJDJAJ-QEXOYQNYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C70H112O26
Molecular Weight 1369.60 g/mol
Exact Mass 1368.74418367 g/mol
Topological Polar Surface Area (TPSA) 281.00 Ų
XlogP 5.10

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (2S,6S)-6-[[(3S,8R,9S,10R,13R,14S,17S)-17-[(1R)-1-[(3R,4'R,5'R,5aR,6'S,7R,9S,9aS)-5'-[(2R,4R,5R,6S)-5-[(2S,4R,5S,6R)-5-[(2R,4R,5R,6S)-5-[(2R,3S,4R,5S,6S)-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-4'-methoxy-6',9-dimethylspiro[4,5a,6,7,9,9a-hexahydropyrano[3,4-c][1,2,5]trioxepine-3,2'-oxane]-7-yl]oxyethyl]-17-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-methoxy-2-methyl-2H-pyran-5-one

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
No predicted properties yet!

Targets

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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 99.65% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.90% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 98.49% 94.45%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 98.12% 93.40%
CHEMBL253 P34972 Cannabinoid CB2 receptor 97.12% 97.25%
CHEMBL226 P30542 Adenosine A1 receptor 97.02% 95.93%
CHEMBL2581 P07339 Cathepsin D 95.17% 98.95%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 95.11% 85.14%
CHEMBL1994 P08235 Mineralocorticoid receptor 93.64% 100.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 93.63% 86.33%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 93.60% 95.89%
CHEMBL204 P00734 Thrombin 93.47% 96.01%
CHEMBL5608 Q16288 NT-3 growth factor receptor 92.81% 95.89%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 92.75% 92.88%
CHEMBL1806 P11388 DNA topoisomerase II alpha 92.71% 89.00%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 92.44% 96.77%
CHEMBL1914 P06276 Butyrylcholinesterase 92.38% 95.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.10% 95.56%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 91.51% 97.33%
CHEMBL1871 P10275 Androgen Receptor 89.69% 96.43%
CHEMBL241 Q14432 Phosphodiesterase 3A 89.33% 92.94%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.57% 97.09%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 88.29% 97.14%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 87.63% 91.07%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 87.22% 94.00%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 86.94% 96.38%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 86.81% 90.71%
CHEMBL340 P08684 Cytochrome P450 3A4 86.80% 91.19%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 86.00% 99.23%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 85.73% 95.71%
CHEMBL4072 P07858 Cathepsin B 85.28% 93.67%
CHEMBL4829 O00763 Acetyl-CoA carboxylase 2 84.89% 98.00%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 84.57% 100.00%
CHEMBL3714130 P46095 G-protein coupled receptor 6 84.08% 97.36%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 83.72% 92.62%
CHEMBL4302 P08183 P-glycoprotein 1 83.72% 92.98%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 82.52% 96.90%
CHEMBL3922 P50579 Methionine aminopeptidase 2 81.16% 97.28%
CHEMBL2781 P19634 Sodium/hydrogen exchanger 1 81.15% 90.24%
CHEMBL3359 P21462 Formyl peptide receptor 1 80.69% 93.56%
CHEMBL2842 P42345 Serine/threonine-protein kinase mTOR 80.18% 92.78%

Plants that contains it

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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.
Periploca forrestii

Cross-Links

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PubChem 154497184
LOTUS LTS0060439
wikiData Q104996543