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(2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5R,6R)-5-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4-hydroxy-2-(hydroxymethyl)-6-[[(1S,2S,4S,6R,7S,8R,9S,12S,13R,16S)-6-methoxy-7,9,13-trimethyl-6-[(3R)-3-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-yl]oxy]oxan-3-yl]oxy-6-methyloxane-3,4,5-triol

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 9a40fdac-2141-4473-be67-2d5bdf7e66e1
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
IUPAC Name (2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5R,6R)-5-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4-hydroxy-2-(hydroxymethyl)-6-[[(1S,2S,4S,6R,7S,8R,9S,12S,13R,16S)-6-methoxy-7,9,13-trimethyl-6-[(3R)-3-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-yl]oxy]oxan-3-yl]oxy-6-methyloxane-3,4,5-triol
SMILES (Canonical) CC1C2C(CC3C2(CCC4C3CC=C5C4(CCC(C5)OC6C(C(C(C(O6)CO)OC7C(C(C(C(O7)C)O)O)O)O)OC8C(C(CO8)(CO)O)O)C)C)OC1(CCC(C)COC9C(C(C(C(O9)CO)O)O)O)OC
SMILES (Isomeric) C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4(CC[C@@H](C5)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O[C@H]7[C@@H]([C@@H]([C@H]([C@@H](O7)C)O)O)O)O)O[C@H]8[C@@H]([C@](CO8)(CO)O)O)C)C)O[C@@]1(CC[C@@H](C)CO[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)OC
InChI InChI=1S/C51H84O22/c1-22(19-65-44-38(59)37(58)35(56)31(17-52)69-44)9-14-51(64-6)23(2)33-30(73-51)16-29-27-8-7-25-15-26(10-12-48(25,4)28(27)11-13-49(29,33)5)68-46-42(72-47-43(62)50(63,20-54)21-66-47)40(61)41(32(18-53)70-46)71-45-39(60)36(57)34(55)24(3)67-45/h7,22-24,26-47,52-63H,8-21H2,1-6H3/t22-,23+,24+,26+,27-,28+,29+,30+,31-,32-,33+,34+,35-,36-,37+,38-,39-,40+,41+,42-,43+,44-,45+,46-,47+,48+,49+,50-,51-/m1/s1
InChI Key MPXAJPPBLMNCEL-MQHDIGGRSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C51H84O22
Molecular Weight 1049.20 g/mol
Exact Mass 1048.54542430 g/mol
Topological Polar Surface Area (TPSA) 335.00 Ų
XlogP -0.80

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5R,6R)-5-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4-hydroxy-2-(hydroxymethyl)-6-[[(1S,2S,4S,6R,7S,8R,9S,12S,13R,16S)-6-methoxy-7,9,13-trimethyl-6-[(3R)-3-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-yl]oxy]oxan-3-yl]oxy-6-methyloxane-3,4,5-triol

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
CHEMBL226 P30542 Adenosine A1 receptor 99.44% 95.93%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.50% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.67% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 95.04% 97.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 93.89% 100.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.66% 94.45%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 92.28% 95.89%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 92.10% 89.05%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 91.10% 94.08%
CHEMBL1806 P11388 DNA topoisomerase II alpha 90.71% 89.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.45% 95.89%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 88.89% 92.86%
CHEMBL2581 P07339 Cathepsin D 88.88% 98.95%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.25% 86.33%
CHEMBL4581 P52732 Kinesin-like protein 1 88.18% 93.18%
CHEMBL241 Q14432 Phosphodiesterase 3A 87.36% 92.94%
CHEMBL3401 O75469 Pregnane X receptor 86.59% 94.73%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.49% 95.56%
CHEMBL333 P08253 Matrix metalloproteinase-2 86.35% 96.31%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 85.89% 94.00%
CHEMBL1937 Q92769 Histone deacetylase 2 85.49% 94.75%
CHEMBL253 P34972 Cannabinoid CB2 receptor 85.32% 97.25%
CHEMBL3359 P21462 Formyl peptide receptor 1 84.42% 93.56%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 84.12% 96.00%
CHEMBL2140 P48775 Tryptophan 2,3-dioxygenase 83.82% 98.46%
CHEMBL3714130 P46095 G-protein coupled receptor 6 83.68% 97.36%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 83.30% 100.00%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 83.29% 92.88%
CHEMBL218 P21554 Cannabinoid CB1 receptor 83.11% 96.61%
CHEMBL4302 P08183 P-glycoprotein 1 82.25% 92.98%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 80.99% 96.90%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 80.61% 95.71%
CHEMBL1871 P10275 Androgen Receptor 80.44% 96.43%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 80.31% 97.29%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 80.01% 91.03%

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.
Costus spicatus

Cross-Links

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PubChem 162861427
LOTUS LTS0145116
wikiData Q105169788