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[(2R,3R,8S,9S,10R,13S,14S,16S,17R)-17-acetyl-3-[(2R,3R,4R,5R,6R)-5-[(2S,3R,4S,5R,6R)-3-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl] (4R)-4-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoate

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 f76f7015-bf9e-4720-9a42-20b31b78093b
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
IUPAC Name [(2R,3R,8S,9S,10R,13S,14S,16S,17R)-17-acetyl-3-[(2R,3R,4R,5R,6R)-5-[(2S,3R,4S,5R,6R)-3-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl] (4R)-4-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C62H100O35/c1-21(19-85-55-47(81)43(77)39(73)31(14-63)89-55)5-8-36(71)87-30-12-26-24-7-6-23-11-29(27(69)13-62(23,4)25(24)9-10-61(26,3)37(30)22(2)68)88-57-49(83)45(79)51(35(18-67)93-57)94-60-54(53(42(76)34(17-66)92-60)96-56-46(80)38(72)28(70)20-86-56)97-59-50(84)52(41(75)33(16-65)91-59)95-58-48(82)44(78)40(74)32(15-64)90-58/h6,21,24-35,37-60,63-67,69-70,72-84H,5,7-20H2,1-4H3/t21-,24-,25+,26+,27-,28-,29-,30+,31-,32-,33-,34-,35-,37+,38+,39-,40-,41-,42-,43+,44+,45-,46-,47-,48-,49-,50-,51+,52+,53+,54-,55-,56+,57-,58+,59+,60+,61+,62+/m1/s1
InChI Key ICBHBSRUQCOAJI-OOOQUJMTSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C62H100O35
Molecular Weight 1405.40 g/mol
Exact Mass 1404.6045149 g/mol
Topological Polar Surface Area (TPSA) 559.00 Ų
XlogP -7.20

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(2R,3R,8S,9S,10R,13S,14S,16S,17R)-17-acetyl-3-[(2R,3R,4R,5R,6R)-5-[(2S,3R,4S,5R,6R)-3-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl] (4R)-4-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoate

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 99.46% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.10% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.88% 94.45%
CHEMBL5255 O00206 Toll-like receptor 4 94.48% 92.50%
CHEMBL226 P30542 Adenosine A1 receptor 93.28% 95.93%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.27% 97.09%
CHEMBL2581 P07339 Cathepsin D 91.02% 98.95%
CHEMBL1994 P08235 Mineralocorticoid receptor 90.88% 100.00%
CHEMBL253 P34972 Cannabinoid CB2 receptor 89.60% 97.25%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 88.98% 91.24%
CHEMBL3359 P21462 Formyl peptide receptor 1 88.72% 93.56%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 88.68% 95.89%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 88.39% 89.05%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 88.30% 94.08%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.11% 89.00%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 87.04% 96.00%
CHEMBL221 P23219 Cyclooxygenase-1 85.74% 90.17%
CHEMBL340 P08684 Cytochrome P450 3A4 84.97% 91.19%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 84.86% 97.29%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.85% 95.89%
CHEMBL4227 P25090 Lipoxin A4 receptor 84.51% 100.00%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 83.63% 94.33%
CHEMBL1293249 Q13887 Kruppel-like factor 5 83.10% 86.33%
CHEMBL2360 P00492 Hypoxanthine-guanine phosphoribosyltransferase 82.47% 87.38%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 82.33% 95.50%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 81.81% 97.14%
CHEMBL3060 Q9Y345 Glycine transporter 2 81.78% 99.17%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 81.36% 90.71%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 81.05% 96.77%
CHEMBL211 P08172 Muscarinic acetylcholine receptor M2 80.91% 94.97%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 80.64% 95.56%
CHEMBL4581 P52732 Kinesin-like protein 1 80.15% 93.18%
CHEMBL3004 P33527 Multidrug resistance-associated protein 1 80.04% 96.37%

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.
Cestrum nocturnum

Cross-Links

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PubChem 21603529
LOTUS LTS0194668
wikiData Q105110884