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(3S,8R,9S,10R,13S,14S,17R)-17-[(1S)-1-[(3S,4'R,5'R,5aR,6'R,7S,9R,9aR)-5'-[(2S,4S,5R,6R)-5-[(2S,4R,5S,6R)-4-hydroxy-5-[(2S,4S,5R,6R)-5-[(2S,4R,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-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]-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-diol

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 9681c7ab-f613-4d8e-a679-a20dcd8f9d91
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides
IUPAC Name (3S,8R,9S,10R,13S,14S,17R)-17-[(1S)-1-[(3S,4'R,5'R,5aR,6'R,7S,9R,9aR)-5'-[(2S,4S,5R,6R)-5-[(2S,4R,5S,6R)-4-hydroxy-5-[(2S,4S,5R,6R)-5-[(2S,4R,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-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]-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-diol
SMILES (Canonical) CC1C(C(CC(O1)OC2C(OC(CC2OC)OC3C(OC(CC3O)OC4C(OC(CC4OC)OC5C(OC6(CC5OC)COC7CC(OC(C7OO6)C)OC(C)C8(CCC9C8(CCC1C9CC=C2C1(CCC(C2)O)C)C)O)C)C)C)C)OC)O
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]3[C@H](O[C@H](C[C@H]3O)O[C@@H]4[C@H](O[C@H](C[C@@H]4OC)O[C@@H]5[C@H](O[C@]6(C[C@H]5OC)CO[C@@H]7C[C@@H](O[C@@H]([C@H]7OO6)C)O[C@@H](C)[C@]8(CC[C@@H]9[C@@]8(CC[C@H]1[C@H]9CC=C2[C@@]1(CC[C@@H](C2)O)C)C)O)C)C)C)C)OC)O
InChI InChI=1S/C62H102O22/c1-30-53(65)43(67-10)24-50(72-30)80-56-33(4)74-51(25-44(56)68-11)78-54-31(2)73-48(23-42(54)64)79-55-32(3)75-52(26-45(55)69-12)81-57-35(6)82-61(28-47(57)70-13)29-71-46-27-49(76-34(5)58(46)83-84-61)77-36(7)62(66)21-18-41-39-15-14-37-22-38(63)16-19-59(37,8)40(39)17-20-60(41,62)9/h14,30-36,38-58,63-66H,15-29H2,1-13H3/t30-,31-,32-,33-,34-,35-,36+,38+,39-,40+,41+,42-,43-,44+,45+,46-,47-,48+,49+,50+,51+,52+,53-,54-,55-,56-,57-,58-,59+,60+,61+,62+/m1/s1
InChI Key QQCQUZGXPCJXCH-YUJYILAWSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C62H102O22
Molecular Weight 1199.50 g/mol
Exact Mass 1198.68627488 g/mol
Topological Polar Surface Area (TPSA) 247.00 Ų
XlogP 4.50

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (3S,8R,9S,10R,13S,14S,17R)-17-[(1S)-1-[(3S,4'R,5'R,5aR,6'R,7S,9R,9aR)-5'-[(2S,4S,5R,6R)-5-[(2S,4R,5S,6R)-4-hydroxy-5-[(2S,4S,5R,6R)-5-[(2S,4R,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-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]-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-diol

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 99.46% 91.11%
CHEMBL1914 P06276 Butyrylcholinesterase 99.33% 95.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.07% 96.09%
CHEMBL226 P30542 Adenosine A1 receptor 98.15% 95.93%
CHEMBL204 P00734 Thrombin 97.05% 96.01%
CHEMBL253 P34972 Cannabinoid CB2 receptor 95.28% 97.25%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.72% 94.45%
CHEMBL1994 P08235 Mineralocorticoid receptor 93.86% 100.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.72% 97.09%
CHEMBL2581 P07339 Cathepsin D 92.19% 98.95%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 91.69% 85.14%
CHEMBL4072 P07858 Cathepsin B 90.81% 93.67%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 89.98% 92.88%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.74% 95.89%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 89.66% 95.89%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 89.28% 97.14%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 89.22% 89.05%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 88.74% 97.33%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 88.47% 91.03%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.00% 86.33%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 87.96% 93.40%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.06% 89.00%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 86.03% 92.62%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 85.92% 100.00%
CHEMBL1871 P10275 Androgen Receptor 85.61% 96.43%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 85.54% 91.07%
CHEMBL241 Q14432 Phosphodiesterase 3A 85.11% 92.94%
CHEMBL2959 Q08881 Tyrosine-protein kinase ITK/TSK 84.24% 95.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 84.00% 95.56%
CHEMBL3359 P21462 Formyl peptide receptor 1 83.78% 93.56%
CHEMBL4227 P25090 Lipoxin A4 receptor 82.44% 100.00%
CHEMBL4302 P08183 P-glycoprotein 1 81.50% 92.98%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 81.36% 95.71%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 81.22% 94.00%

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 25149301
LOTUS LTS0168427
wikiData Q105225747