(3S)-3-hydroxy-5-[[(1S,2S,3'R,4S,6R,7S,8R,9S,12R,13R,16S)-16-[(2R,3R,4S,5S,6R)-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-7,9,13-trimethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,6'-oxane]-3'-yl]methoxy]-3-methyl-5-oxopentanoic acid

Details

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Internal ID 3a524157-da71-4447-8721-eb822900c0d6
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
IUPAC Name (3S)-3-hydroxy-5-[[(1S,2S,3'R,4S,6R,7S,8R,9S,12R,13R,16S)-16-[(2R,3R,4S,5S,6R)-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-7,9,13-trimethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,6'-oxane]-3'-yl]methoxy]-3-methyl-5-oxopentanoic acid
SMILES (Canonical) CC1C2C(CC3C2(CCC4C3CC=C5C4(CCC(C5)OC6C(C(C(C(O6)CO)OC7C(C(C(C(O7)CO)O)O)O)O)OC8C(C(C(C(O8)C)O)O)O)C)C)OC19CCC(CO9)COC(=O)CC(C)(CC(=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]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)CO)O)O)O)O)O[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O)O)O)C)C)O[C@]19CC[C@H](CO9)COC(=O)C[C@](C)(CC(=O)O)O
InChI InChI=1S/C51H80O22/c1-22-35-30(73-51(22)13-8-24(21-66-51)20-65-34(56)17-48(3,64)16-33(54)55)15-29-27-7-6-25-14-26(9-11-49(25,4)28(27)10-12-50(29,35)5)68-47-44(72-45-40(61)38(59)36(57)23(2)67-45)42(63)43(32(19-53)70-47)71-46-41(62)39(60)37(58)31(18-52)69-46/h6,22-24,26-32,35-47,52-53,57-64H,7-21H2,1-5H3,(H,54,55)/t22-,23-,24-,26-,27+,28+,29-,30-,31+,32+,35-,36-,37+,38+,39-,40+,41+,42-,43+,44+,45-,46-,47+,48-,49-,50-,51+/m0/s1
InChI Key UZZHFFXHJXQVRT-KNPVCYKVSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C51H80O22
Molecular Weight 1045.20 g/mol
Exact Mass 1044.51412418 g/mol
Topological Polar Surface Area (TPSA) 340.00 Ų
XlogP -0.80

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (3S)-3-hydroxy-5-[[(1S,2S,3'R,4S,6R,7S,8R,9S,12R,13R,16S)-16-[(2R,3R,4S,5S,6R)-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-7,9,13-trimethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,6'-oxane]-3'-yl]methoxy]-3-methyl-5-oxopentanoic acid

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 99.09% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.68% 91.11%
CHEMBL1914 P06276 Butyrylcholinesterase 97.44% 95.00%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 96.14% 89.05%
CHEMBL253 P34972 Cannabinoid CB2 receptor 95.80% 97.25%
CHEMBL2581 P07339 Cathepsin D 93.77% 98.95%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.84% 97.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 92.74% 85.14%
CHEMBL220 P22303 Acetylcholinesterase 92.66% 94.45%
CHEMBL226 P30542 Adenosine A1 receptor 92.50% 95.93%
CHEMBL1806 P11388 DNA topoisomerase II alpha 92.50% 89.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 92.42% 86.33%
CHEMBL5028 O14672 ADAM10 91.38% 97.50%
CHEMBL1994 P08235 Mineralocorticoid receptor 91.18% 100.00%
CHEMBL3714130 P46095 G-protein coupled receptor 6 90.21% 97.36%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 89.31% 95.89%
CHEMBL5255 O00206 Toll-like receptor 4 89.31% 92.50%
CHEMBL218 P21554 Cannabinoid CB1 receptor 88.39% 96.61%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 88.16% 96.90%
CHEMBL3359 P21462 Formyl peptide receptor 1 87.94% 93.56%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 86.78% 94.62%
CHEMBL4227 P25090 Lipoxin A4 receptor 86.67% 100.00%
CHEMBL3401 O75469 Pregnane X receptor 86.57% 94.73%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.05% 95.89%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 85.90% 94.08%
CHEMBL216 P11229 Muscarinic acetylcholine receptor M1 85.51% 94.23%
CHEMBL3060 Q9Y345 Glycine transporter 2 84.38% 99.17%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 83.06% 100.00%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 82.65% 93.04%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 81.76% 95.56%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 81.58% 97.33%

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.
Lilium brownii

Cross-Links

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PubChem 162911877
LOTUS LTS0066573
wikiData Q105282553