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(2R,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6R)-6-[[(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-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 ab6538af-96f6-4c67-8a1a-3454954d7a73
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Stigmastanes and derivatives
IUPAC Name (2R,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6R)-6-[[(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES (Canonical) CCC(CCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC5C(C(C(C(O5)COC6C(C(C(C(O6)CO)O)O)O)O)O)O)C)C)C(C)C
SMILES (Isomeric) CC[C@H](CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O)O)C)C)C(C)C
InChI InChI=1S/C41H70O11/c1-7-23(21(2)3)9-8-22(4)27-12-13-28-26-11-10-24-18-25(14-16-40(24,5)29(26)15-17-41(27,28)6)50-39-37(48)35(46)33(44)31(52-39)20-49-38-36(47)34(45)32(43)30(19-42)51-38/h10,21-23,25-39,42-48H,7-9,11-20H2,1-6H3/t22-,23-,25+,26+,27-,28+,29+,30-,31-,32-,33-,34+,35+,36-,37-,38-,39-,40+,41-/m1/s1
InChI Key UOOQQKZWCQQKRN-ZSIRGDCPSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C41H70O11
Molecular Weight 739.00 g/mol
Exact Mass 738.49181304 g/mol
Topological Polar Surface Area (TPSA) 179.00 Ų
XlogP 5.60

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (2R,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6R)-6-[[(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-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
CHEMBL253 P34972 Cannabinoid CB2 receptor 98.09% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.87% 96.09%
CHEMBL226 P30542 Adenosine A1 receptor 97.25% 95.93%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.25% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.67% 94.45%
CHEMBL2581 P07339 Cathepsin D 96.40% 98.95%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.71% 97.09%
CHEMBL220 P22303 Acetylcholinesterase 93.37% 94.45%
CHEMBL1994 P08235 Mineralocorticoid receptor 91.19% 100.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 91.00% 95.89%
CHEMBL3359 P21462 Formyl peptide receptor 1 89.39% 93.56%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 88.23% 89.05%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.17% 95.89%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.54% 86.33%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.30% 89.00%
CHEMBL4227 P25090 Lipoxin A4 receptor 83.62% 100.00%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 83.35% 89.62%
CHEMBL1871 P10275 Androgen Receptor 83.09% 96.43%
CHEMBL4581 P52732 Kinesin-like protein 1 82.13% 93.18%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 80.73% 92.62%

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.
Brandisia hancei
Gentiana macrophylla
Musa × paradisiaca

Cross-Links

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PubChem 163028556
LOTUS LTS0096737
wikiData Q105276494