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Kinmoonoside B

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 6b7546a5-3c30-4b89-9c8d-acd6120efe24
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name [(2S,3R,4S,5S,6R)-3-[(2S,3R,4S,5S,6S)-5-[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-6-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] (3S,4aR,5R,6aR,6aS,6bR,8aR,10S,12aR,14bS)-3-[(2E,6S)-6-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-5-[(2E)-6-hydroxy-2-(hydroxymethyl)-6-methylocta-2,7-dienoyl]oxy-6-methyloxan-2-yl]oxy-2-(hydroxymethyl)-6-methylocta-2,7-dienoyl]oxy-10-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxy-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
SMILES (Canonical) CC1C(C(C(C(O1)OC(C)(CCC=C(CO)C(=O)OC2CC3(C(CC2(C)C)C4=CCC5C6(CCC(C(C6CCC5(C4(CC3O)C)C)(C)C)OC7C(C(C(C(O7)COC8C(C(C(CO8)O)O)O)O)O)OC9C(C(C(C(O9)CO)O)O)O)C)C(=O)OC1C(C(C(C(O1)CO)O)O)OC1C(C(C(C(O1)C)OC1C(C(C(O1)CO)O)O)OC1C(C(C(C(O1)CO)O)O)O)O)C=C)O)O)OC(=O)C(=CCCC(C)(C=C)O)CO
SMILES (Isomeric) C[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@](C)(CC/C=C(\CO)/C(=O)O[C@H]2C[C@@]3([C@@H](C[C@@]4(C(=CC[C@H]5[C@]4(CC[C@@H]6[C@@]5(CC[C@@H](C6(C)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO[C@H]8[C@@H]([C@H]([C@H](CO8)O)O)O)O)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)C)C)[C@@H]3CC2(C)C)C)O)C(=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O[C@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)C)O[C@@H]1[C@@H]([C@H]([C@@H](O1)CO)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)C=C)O)O)OC(=O)/C(=C/CCC(C)(C=C)O)/CO
InChI InChI=1S/C96H152O47/c1-14-91(9,125)24-16-18-42(32-98)79(123)137-73-39(3)129-85(71(120)66(73)115)143-92(10,15-2)25-17-19-41(31-97)78(122)135-55-30-96(88(124)142-87-77(64(113)59(108)48(35-101)133-87)141-84-72(121)75(139-82-69(118)62(111)57(106)46(33-99)130-82)74(40(4)128-84)138-81-68(117)60(109)49(36-102)132-81)44(28-89(55,5)6)43-20-21-52-93(11)26-23-54(90(7,8)51(93)22-27-94(52,12)95(43,13)29-53(96)104)136-86-76(140-83-70(119)63(112)58(107)47(34-100)131-83)65(114)61(110)50(134-86)38-127-80-67(116)56(105)45(103)37-126-80/h14-15,18-20,39-40,44-77,80-87,97-121,125H,1-2,16-17,21-38H2,3-13H3/b41-19+,42-18+/t39-,40+,44+,45+,46-,47-,48-,49+,50-,51+,52-,53-,54+,55+,56+,57-,58-,59-,60+,61-,62+,63+,64+,65+,66-,67-,68-,69-,70-,71-,72-,73-,74+,75+,76-,77-,80+,81-,82+,83+,84+,85+,86+,87+,91?,92-,93+,94-,95-,96-/m1/s1
InChI Key ZWQIYSCVPSEGHA-SNMLLMHDSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C96H152O47
Molecular Weight 2058.20 g/mol
Exact Mass 2057.9537468 g/mol
Topological Polar Surface Area (TPSA) 743.00 Ų
XlogP -4.40

Synonyms

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CHEMBL449004

2D Structure

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2D Structure of Kinmoonoside B

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 99.14% 91.11%
CHEMBL3714130 P46095 G-protein coupled receptor 6 96.57% 97.36%
CHEMBL1937 Q92769 Histone deacetylase 2 95.55% 94.75%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.91% 97.09%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.02% 96.09%
CHEMBL325 Q13547 Histone deacetylase 1 92.72% 95.92%
CHEMBL253 P34972 Cannabinoid CB2 receptor 92.42% 97.25%
CHEMBL1293249 Q13887 Kruppel-like factor 5 92.32% 86.33%
CHEMBL226 P30542 Adenosine A1 receptor 91.67% 95.93%
CHEMBL1806 P11388 DNA topoisomerase II alpha 90.55% 89.00%
CHEMBL3401 O75469 Pregnane X receptor 90.15% 94.73%
CHEMBL1994 P08235 Mineralocorticoid receptor 89.72% 100.00%
CHEMBL2179 P04062 Beta-glucocerebrosidase 89.48% 85.31%
CHEMBL5028 O14672 ADAM10 89.31% 97.50%
CHEMBL1871 P10275 Androgen Receptor 87.87% 96.43%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.82% 95.56%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 87.66% 96.90%
CHEMBL2581 P07339 Cathepsin D 87.13% 98.95%
CHEMBL233 P35372 Mu opioid receptor 85.66% 97.93%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 85.25% 91.07%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.43% 95.89%
CHEMBL5255 O00206 Toll-like receptor 4 83.15% 92.50%
CHEMBL3060 Q9Y345 Glycine transporter 2 83.01% 99.17%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 82.72% 100.00%
CHEMBL4581 P52732 Kinesin-like protein 1 82.65% 93.18%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 82.31% 95.50%
CHEMBL241 Q14432 Phosphodiesterase 3A 81.91% 92.94%
CHEMBL4530 P00488 Coagulation factor XIII 81.63% 96.00%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 81.26% 86.92%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 81.12% 96.21%
CHEMBL4005 P42336 PI3-kinase p110-alpha subunit 80.97% 97.47%
CHEMBL218 P21554 Cannabinoid CB1 receptor 80.86% 96.61%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 80.18% 96.95%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 80.05% 89.67%

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.
There are no matching plants.

Cross-Links

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PubChem 44566291
LOTUS LTS0206387
wikiData Q105385159