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[(2R,3S,4S,6S)-6-[(2R,3R,4S,6S)-6-[(2R,3R,4S,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)-3,17-dihydroxy-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-methoxy-2-methyloxan-3-yl]oxy-4-methoxy-2-methyloxan-3-yl]oxy-3-methoxy-2-methyloxan-4-yl] acetate

Table of Contents

Details
Physical and Chemical Properties
Synonyms
2D Structure
3D Structure
ADMET Properties
Targets (proven and/or predicted)
Plants that contains it
Cross-Links

Details

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Internal ID bed374f5-f8bc-4401-a229-3fa480d0c96d
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides
IUPAC Name [(2R,3S,4S,6S)-6-[(2R,3R,4S,6S)-6-[(2R,3R,4S,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)-3,17-dihydroxy-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-methoxy-2-methyloxan-3-yl]oxy-4-methoxy-2-methyloxan-3-yl]oxy-3-methoxy-2-methyloxan-4-yl] acetate
SMILES (Canonical) CC1C2C(CC(O1)OC(C)C3(CCC4C3(CCC5C4CC=C6C5(CCC(C6)O)C)C)O)OCC7(CC(C(C(O7)C)OC8CC(C(C(O8)C)OC9CC(C(C(O9)C)OC1CC(C(C(O1)C)OC1CC(C(C(O1)C)OC)OC(=O)C)OC)OC)OC)OC)OO2
SMILES (Isomeric) C[C@@H]1[C@@H]2[C@@H](C[C@@H](O1)O[C@@H](C)[C@]3(CC[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5(CC[C@@H](C6)O)C)C)O)OC[C@]7(C[C@H]([C@@H]([C@H](O7)C)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]1C[C@@H]([C@@H]([C@H](O1)C)O[C@H]1C[C@@H]([C@H]([C@H](O1)C)OC)OC(=O)C)OC)OC)OC)OC)OO2
InChI InChI=1S/C65H106O23/c1-32-56(73-15)49(81-39(8)66)29-55(75-32)84-59-35(4)77-53(26-46(59)70-12)82-57-33(2)76-52(25-45(57)69-11)83-58-34(3)78-54(27-47(58)71-13)85-60-37(6)86-64(30-50(60)72-14)31-74-48-28-51(79-36(5)61(48)87-88-64)80-38(7)65(68)23-20-44-42-17-16-40-24-41(67)18-21-62(40,9)43(42)19-22-63(44,65)10/h16,32-38,41-61,67-68H,17-31H2,1-15H3/t32-,33-,34-,35-,36-,37-,38+,41+,42-,43+,44+,45+,46+,47+,48-,49+,50-,51+,52+,53+,54+,55+,56+,57-,58-,59-,60-,61-,62+,63+,64+,65+/m1/s1
InChI Key UWLPLZCBXNDJEF-QUAZRGMDSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C65H106O23
Molecular Weight 1255.50 g/mol
Exact Mass 1254.71248962 g/mol
Topological Polar Surface Area (TPSA) 242.00 Ų
XlogP 5.60

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(2R,3S,4S,6S)-6-[(2R,3R,4S,6S)-6-[(2R,3R,4S,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)-3,17-dihydroxy-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-methoxy-2-methyloxan-3-yl]oxy-4-methoxy-2-methyloxan-3-yl]oxy-3-methoxy-2-methyloxan-4-yl] acetate

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.21% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.08% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 98.76% 94.45%
CHEMBL204 P00734 Thrombin 97.31% 96.01%
CHEMBL1914 P06276 Butyrylcholinesterase 96.95% 95.00%
CHEMBL2581 P07339 Cathepsin D 94.84% 98.95%
CHEMBL253 P34972 Cannabinoid CB2 receptor 94.14% 97.25%
CHEMBL1994 P08235 Mineralocorticoid receptor 93.18% 100.00%
CHEMBL340 P08684 Cytochrome P450 3A4 91.75% 91.19%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 91.42% 85.14%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.32% 86.33%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 91.12% 95.89%
CHEMBL226 P30542 Adenosine A1 receptor 90.88% 95.93%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 89.87% 89.05%
CHEMBL1806 P11388 DNA topoisomerase II alpha 89.14% 89.00%
CHEMBL3922 P50579 Methionine aminopeptidase 2 88.56% 97.28%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.12% 97.09%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 88.05% 97.14%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 87.65% 95.71%
CHEMBL3359 P21462 Formyl peptide receptor 1 87.57% 93.56%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 87.03% 92.88%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.76% 95.89%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.35% 95.56%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 84.92% 92.62%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 84.87% 93.40%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 84.75% 99.23%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 84.43% 91.07%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 84.40% 94.08%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 83.65% 96.95%
CHEMBL4227 P25090 Lipoxin A4 receptor 83.31% 100.00%
CHEMBL5028 O14672 ADAM10 83.04% 97.50%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 82.64% 97.33%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 81.31% 100.00%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 81.09% 91.03%
CHEMBL4224 P49759 Dual specificty protein kinase CLK1 80.85% 85.30%

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 sepium

Cross-Links

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PubChem 162928754
LOTUS LTS0197051
wikiData Q105280444