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Marstomentoside G

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 b1a3a59c-ed29-49bf-b01e-6cae0faae806
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides
IUPAC Name [(3S,8S,9R,10R,12R,13R,14R,17S)-8,14,17-trihydroxy-17-[(1S)-1-hydroxyethyl]-3-[(2R,4S,5R,6R)-4-methoxy-5-[(2S,4S,5R,6R)-4-methoxy-5-[(2S,4R,5R,6R)-4-methoxy-5-[(2S,4R,5R,6R)-4-methoxy-5-[(2S,4R,5R,6R)-4-methoxy-6-methyl-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] (E)-3-phenylprop-2-enoate
SMILES (Canonical) CC1C(C(CC(O1)OC2CCC3(C4CC(C5(C(CCC5(C4(CC=C3C2)O)O)(C(C)O)O)C)OC(=O)C=CC6=CC=CC=C6)C)OC)OC7CC(C(C(O7)C)OC8CC(C(C(O8)C)OC9CC(C(C(O9)C)OC1CC(C(C(O1)C)OC1C(C(C(C(O1)CO)O)O)O)OC)OC)OC)OC
SMILES (Isomeric) C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2CC[C@@]3([C@H]4C[C@H]([C@@]5([C@@](CC[C@@]5([C@@]4(CC=C3C2)O)O)([C@H](C)O)O)C)OC(=O)/C=C/C6=CC=CC=C6)C)OC)O[C@H]7C[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]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)OC)OC)OC)OC
InChI InChI=1S/C71H110O27/c1-35-61(44(81-9)28-53(86-35)91-43-22-23-67(7)42(27-43)21-24-70(79)50(67)33-51(93-52(74)20-19-41-17-15-14-16-18-41)68(8)69(78,40(6)73)25-26-71(68,70)80)94-54-29-45(82-10)62(36(2)87-54)95-55-30-46(83-11)63(37(3)88-55)96-56-31-47(84-12)64(38(4)89-56)97-57-32-48(85-13)65(39(5)90-57)98-66-60(77)59(76)58(75)49(34-72)92-66/h14-21,35-40,43-51,53-66,72-73,75-80H,22-34H2,1-13H3/b20-19+/t35-,36-,37-,38-,39-,40+,43+,44+,45+,46-,47-,48-,49-,50-,51-,53+,54+,55+,56+,57+,58+,59+,60-,61-,62-,63-,64-,65-,66+,67+,68-,69-,70+,71-/m1/s1
InChI Key RETDKJVOLCMAPD-MWPTXZHESA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C71H110O27
Molecular Weight 1395.60 g/mol
Exact Mass 1394.72344823 g/mol
Topological Polar Surface Area (TPSA) 345.00 Ų
XlogP 2.80

Synonyms

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(+)-Marstomentoside G

2D Structure

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2D Structure of Marstomentoside G

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 99.08% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.51% 96.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 97.31% 86.33%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 97.30% 96.00%
CHEMBL2581 P07339 Cathepsin D 96.00% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.67% 95.56%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 93.57% 85.14%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 93.51% 96.47%
CHEMBL1806 P11388 DNA topoisomerase II alpha 93.45% 89.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.85% 97.09%
CHEMBL216 P11229 Muscarinic acetylcholine receptor M1 92.25% 94.23%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 92.15% 94.08%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 91.73% 95.50%
CHEMBL5028 O14672 ADAM10 90.40% 97.50%
CHEMBL4227 P25090 Lipoxin A4 receptor 88.40% 100.00%
CHEMBL226 P30542 Adenosine A1 receptor 88.08% 95.93%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 86.84% 95.89%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 86.22% 97.14%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.79% 95.89%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 85.46% 94.62%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 83.71% 91.07%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 83.10% 100.00%
CHEMBL221 P23219 Cyclooxygenase-1 82.47% 90.17%
CHEMBL3359 P21462 Formyl peptide receptor 1 82.16% 93.56%
CHEMBL1994 P08235 Mineralocorticoid receptor 80.20% 100.00%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 80.02% 92.62%

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.
Marsdenia tomentosa

Cross-Links

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PubChem 162967823
LOTUS LTS0133181
wikiData Q105235074