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(1R,2S,4S,6S,7S,8R,9S,12S,13R,15R,16R,18S,19R)-16-[(2R,3R,4R,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-7,9,13-trimethyl-6-[(3R)-3-methyl-4-[(2S,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]icosane-6,15,19-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 f3c52dcd-3891-4be1-bc0f-1e8f73f87914
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
IUPAC Name (1R,2S,4S,6S,7S,8R,9S,12S,13R,15R,16R,18S,19R)-16-[(2R,3R,4R,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-7,9,13-trimethyl-6-[(3R)-3-methyl-4-[(2S,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]icosane-6,15,19-triol
SMILES (Canonical) CC1C2C(CC3C2(CCC4C3CC(C5C4(CC(C(C5)OC6C(C(C(C(O6)CO)OC7C(C(C(C(O7)CO)O)O)O)O)O)O)C)O)C)OC1(CCC(C)COC8C(C(C(C(O8)CO)O)O)O)O
SMILES (Isomeric) C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3C[C@H]([C@@H]5[C@@]4(C[C@H]([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)CO)O)O)O)O)O)O)C)O)C)O[C@]1(CC[C@@H](C)CO[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O
InChI InChI=1S/C45H76O21/c1-17(16-60-40-36(56)33(53)31(51)27(13-46)62-40)5-8-45(59)18(2)30-26(66-45)10-21-19-9-23(49)22-11-25(24(50)12-44(22,4)20(19)6-7-43(21,30)3)61-41-38(58)35(55)39(29(15-48)64-41)65-42-37(57)34(54)32(52)28(14-47)63-42/h17-42,46-59H,5-16H2,1-4H3/t17-,18+,19-,20+,21+,22-,23-,24-,25-,26+,27-,28-,29-,30+,31-,32-,33+,34+,35-,36-,37-,38-,39+,40-,41-,42+,43+,44-,45+/m1/s1
InChI Key UTRJXEOCVQXSFY-XIGSHBFISA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C45H76O21
Molecular Weight 953.10 g/mol
Exact Mass 952.48790943 g/mol
Topological Polar Surface Area (TPSA) 348.00 Ų
XlogP -2.20

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (1R,2S,4S,6S,7S,8R,9S,12S,13R,15R,16R,18S,19R)-16-[(2R,3R,4R,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-7,9,13-trimethyl-6-[(3R)-3-methyl-4-[(2S,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]icosane-6,15,19-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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.92% 96.09%
CHEMBL218 P21554 Cannabinoid CB1 receptor 97.64% 96.61%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.11% 91.11%
CHEMBL226 P30542 Adenosine A1 receptor 96.48% 95.93%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 96.34% 96.21%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 95.11% 92.86%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.63% 97.09%
CHEMBL221 P23219 Cyclooxygenase-1 91.95% 90.17%
CHEMBL1994 P08235 Mineralocorticoid receptor 91.09% 100.00%
CHEMBL253 P34972 Cannabinoid CB2 receptor 90.90% 97.25%
CHEMBL220 P22303 Acetylcholinesterase 90.62% 94.45%
CHEMBL4302 P08183 P-glycoprotein 1 90.55% 92.98%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 89.91% 97.29%
CHEMBL206 P03372 Estrogen receptor alpha 88.32% 97.64%
CHEMBL237 P41145 Kappa opioid receptor 87.56% 98.10%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 87.22% 95.50%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 87.13% 95.89%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.12% 95.89%
CHEMBL2534 O15530 3-phosphoinositide dependent protein kinase-1 86.93% 95.36%
CHEMBL2094135 Q96BI3 Gamma-secretase 86.69% 98.05%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 86.37% 94.45%
CHEMBL242 Q92731 Estrogen receptor beta 86.32% 98.35%
CHEMBL4581 P52732 Kinesin-like protein 1 85.69% 93.18%
CHEMBL2360 P00492 Hypoxanthine-guanine phosphoribosyltransferase 85.64% 87.38%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 85.55% 89.05%
CHEMBL2996 Q05655 Protein kinase C delta 85.23% 97.79%
CHEMBL3359 P21462 Formyl peptide receptor 1 84.90% 93.56%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 84.32% 96.47%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 84.03% 95.58%
CHEMBL4618 P09960 Leukotriene A4 hydrolase 83.71% 97.86%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 83.64% 97.14%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 83.54% 100.00%
CHEMBL2842 P42345 Serine/threonine-protein kinase mTOR 82.96% 92.78%
CHEMBL1806 P11388 DNA topoisomerase II alpha 82.69% 89.00%
CHEMBL2072 P35499 Sodium channel protein type IV alpha subunit 82.34% 92.32%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 81.73% 91.03%
CHEMBL4227 P25090 Lipoxin A4 receptor 81.59% 100.00%
CHEMBL5255 O00206 Toll-like receptor 4 81.54% 92.50%
CHEMBL2095194 P08709 Coagulation factor VII/tissue factor 81.46% 99.17%
CHEMBL204 P00734 Thrombin 81.09% 96.01%
CHEMBL2730 P21980 Protein-glutamine gamma-glutamyltransferase 80.43% 92.38%
CHEMBL1871 P10275 Androgen Receptor 80.36% 96.43%

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 ampeloprasum

Cross-Links

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PubChem 162872040
LOTUS LTS0174046
wikiData Q105279041