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methyl (2S,3S,4S,5R,6R)-6-[[(3S,4S,4aR,6aR,6bS,8aR,9R,11R,12aS,14aR,14bR)-11-[[(2R,3R,4S,5S,6R)-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxymethyl]-9-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylate

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 9bbb2aa2-7c3c-4857-8ab0-eb0ce83f3c9e
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name methyl (2S,3S,4S,5R,6R)-6-[[(3S,4S,4aR,6aR,6bS,8aR,9R,11R,12aS,14aR,14bR)-11-[[(2R,3R,4S,5S,6R)-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxymethyl]-9-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylate
SMILES (Canonical) CC1C(C(C(C(O1)OC2C(C(C(OC2OC3C(C(C(OC3OC4CCC5(C(C4(C)CO)CCC6(C5CC=C7C6(CCC8(C7CC(CC8O)(C)COC9C(C(C(C(O9)COC1C(C(CO1)(CO)O)O)O)O)O)C)C)C)C)C(=O)OC)O)O)CO)O)O)O)O)O
SMILES (Isomeric) C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H]([C@H](O[C@H]2O[C@@H]3[C@H]([C@@H]([C@H](O[C@H]3O[C@H]4CC[C@]5([C@H]([C@@]4(C)CO)CC[C@@]6([C@@H]5CC=C7[C@]6(CC[C@@]8([C@H]7C[C@@](C[C@H]8O)(C)CO[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO[C@H]1[C@@H]([C@](CO1)(CO)O)O)O)O)O)C)C)C)C)C(=O)OC)O)O)CO)O)O)O)O)O
InChI InChI=1S/C60H98O28/c1-25-34(65)37(68)43(74)50(82-25)87-45-39(70)35(66)28(19-61)83-51(45)88-46-41(72)40(71)44(48(76)78-8)86-52(46)85-33-12-13-56(4)30(57(33,5)21-62)11-14-59(7)31(56)10-9-26-27-17-54(2,18-32(64)55(27,3)15-16-58(26,59)6)23-80-49-42(73)38(69)36(67)29(84-49)20-79-53-47(75)60(77,22-63)24-81-53/h9,25,27-47,49-53,61-75,77H,10-24H2,1-8H3/t25-,27-,28+,29+,30+,31+,32+,33-,34-,35-,36+,37+,38-,39-,40-,41-,42+,43+,44-,45+,46+,47-,49+,50-,51-,52+,53+,54+,55+,56-,57+,58+,59+,60+/m0/s1
InChI Key FDPRPKLNRFNJNL-RRQZYGRMSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C60H98O28
Molecular Weight 1267.40 g/mol
Exact Mass 1266.62446247 g/mol
Topological Polar Surface Area (TPSA) 442.00 Ų
XlogP -2.10

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of methyl (2S,3S,4S,5R,6R)-6-[[(3S,4S,4aR,6aR,6bS,8aR,9R,11R,12aS,14aR,14bR)-11-[[(2R,3R,4S,5S,6R)-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxymethyl]-9-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylate

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 98.22% 91.11%
CHEMBL3714130 P46095 G-protein coupled receptor 6 96.51% 97.36%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.34% 95.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.44% 97.09%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 90.96% 94.33%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 90.13% 94.45%
CHEMBL226 P30542 Adenosine A1 receptor 89.49% 95.93%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 89.31% 95.50%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.93% 89.00%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 88.69% 91.07%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 88.59% 96.09%
CHEMBL3085 P43003 Excitatory amino acid transporter 1 87.95% 94.67%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.91% 86.33%
CHEMBL1994 P08235 Mineralocorticoid receptor 87.85% 100.00%
CHEMBL218 P21554 Cannabinoid CB1 receptor 85.82% 96.61%
CHEMBL5028 O14672 ADAM10 85.52% 97.50%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 85.11% 96.90%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 84.92% 96.38%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 83.77% 94.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 83.68% 99.23%
CHEMBL221 P23219 Cyclooxygenase-1 83.50% 90.17%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 83.42% 95.89%
CHEMBL2916 O14746 Telomerase reverse transcriptase 82.61% 90.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 82.47% 99.17%
CHEMBL1871 P10275 Androgen Receptor 82.27% 96.43%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.03% 95.89%
CHEMBL3401 O75469 Pregnane X receptor 81.24% 94.73%
CHEMBL5255 O00206 Toll-like receptor 4 80.50% 92.50%

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.
Robinia pseudoacacia

Cross-Links

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PubChem 162933580
LOTUS LTS0266120
wikiData Q104993691