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(1R,2S,4R,8R,9S,12S,13R,16S,18S)-6-[(2S,4R)-1-hydroxy-4-methyl-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentan-2-yl]-7,9,13-trimethyl-16-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxy-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-6-en-19-one

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 929f6292-9d68-4940-98ee-6a2fbf43bf3d
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
IUPAC Name (1R,2S,4R,8R,9S,12S,13R,16S,18S)-6-[(2S,4R)-1-hydroxy-4-methyl-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentan-2-yl]-7,9,13-trimethyl-16-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxy-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-6-en-19-one
SMILES (Canonical) CC1=C(OC2C1C3(CCC4C(C3C2)CC(=O)C5C4(CCC(C5)OC6C(C(C(C(O6)COC7C(C(C(CO7)O)O)O)O)O)O)C)C)C(CC(C)COC8C(C(C(C(O8)CO)O)O)O)CO
SMILES (Isomeric) CC1=C(O[C@H]2[C@@H]1[C@]3(CC[C@H]4[C@H]([C@@H]3C2)CC(=O)[C@@H]5[C@@]4(CC[C@@H](C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO[C@@H]7[C@@H]([C@H]([C@H](CO7)O)O)O)O)O)O)C)C)[C@@H](C[C@@H](C)CO[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)CO
InChI InChI=1S/C45H72O19/c1-18(15-58-42-38(56)35(53)33(51)29(14-47)63-42)9-20(13-46)40-19(2)31-28(62-40)12-24-22-11-26(48)25-10-21(5-7-44(25,3)23(22)6-8-45(24,31)4)61-43-39(57)36(54)34(52)30(64-43)17-60-41-37(55)32(50)27(49)16-59-41/h18,20-25,27-39,41-43,46-47,49-57H,5-17H2,1-4H3/t18-,20+,21+,22-,23+,24+,25-,27+,28-,29-,30-,31-,32+,33-,34-,35+,36+,37-,38-,39-,41-,42-,43-,44-,45+/m1/s1
InChI Key WDTQKOJLOMDSGJ-WPIHNEOGSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C45H72O19
Molecular Weight 917.00 g/mol
Exact Mass 916.46678006 g/mol
Topological Polar Surface Area (TPSA) 304.00 Ų
XlogP -2.10

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (1R,2S,4R,8R,9S,12S,13R,16S,18S)-6-[(2S,4R)-1-hydroxy-4-methyl-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentan-2-yl]-7,9,13-trimethyl-16-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxy-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-6-en-19-one

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
CHEMBL253 P34972 Cannabinoid CB2 receptor 98.79% 97.25%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.04% 91.11%
CHEMBL3137262 O60341 LSD1/CoREST complex 98.03% 97.09%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.74% 96.09%
CHEMBL220 P22303 Acetylcholinesterase 96.50% 94.45%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 93.21% 96.47%
CHEMBL206 P03372 Estrogen receptor alpha 91.36% 97.64%
CHEMBL2581 P07339 Cathepsin D 90.71% 98.95%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.12% 95.89%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 88.75% 96.21%
CHEMBL5255 O00206 Toll-like receptor 4 88.50% 92.50%
CHEMBL226 P30542 Adenosine A1 receptor 88.06% 95.93%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.78% 89.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 87.59% 100.00%
CHEMBL237 P41145 Kappa opioid receptor 86.99% 98.10%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.47% 95.56%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 86.27% 93.04%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 85.50% 100.00%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 85.15% 96.77%
CHEMBL3004 P33527 Multidrug resistance-associated protein 1 85.15% 96.37%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 85.05% 96.90%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 84.95% 92.62%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 84.40% 94.45%
CHEMBL2072 P35499 Sodium channel protein type IV alpha subunit 84.13% 92.32%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 83.96% 97.14%
CHEMBL1293249 Q13887 Kruppel-like factor 5 83.93% 86.33%
CHEMBL4581 P52732 Kinesin-like protein 1 83.52% 93.18%
CHEMBL1871 P10275 Androgen Receptor 83.16% 96.43%
CHEMBL1937 Q92769 Histone deacetylase 2 82.89% 94.75%
CHEMBL1951 P21397 Monoamine oxidase A 82.62% 91.49%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 81.17% 95.71%
CHEMBL1075317 P61964 WD repeat-containing protein 5 80.95% 96.33%
CHEMBL325 Q13547 Histone deacetylase 1 80.82% 95.92%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 80.28% 94.00%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 80.25% 98.75%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 80.21% 91.71%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 80.17% 96.38%

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.
Allium chinense

Cross-Links

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PubChem 162906230
LOTUS LTS0133376
wikiData Q105302688