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[(1S,3R,8S,9S,10R,13S,14S,17S)-17-[(1R)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]-1-hydroxyethyl]-3-[(2R,3R,4R,5R,6R)-3-hydroxy-6-(hydroxymethyl)-4,5-bis[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy]oxan-2-yl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-1-yl] acetate

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 f267c5ea-ba1f-4f58-b8e1-c098d3ef27a2
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Withanolides and derivatives > Withanolide glycosides and derivatives
IUPAC Name [(1S,3R,8S,9S,10R,13S,14S,17S)-17-[(1R)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]-1-hydroxyethyl]-3-[(2R,3R,4R,5R,6R)-3-hydroxy-6-(hydroxymethyl)-4,5-bis[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy]oxan-2-yl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-1-yl] acetate
SMILES (Canonical) CC1=C(C(=O)OC(C1)C(C)(C2CCC3C2(CCC4C3CC=C5C4(C(CC(C5)OC6C(C(C(C(O6)CO)OC7C(C(C(CO7)O)O)O)OC8C(C(C(CO8)O)O)O)O)OC(=O)C)C)C)O)C
SMILES (Isomeric) CC1=C(C(=O)O[C@H](C1)[C@@](C)([C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4([C@H](C[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](CO7)O)O)O)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O)O)OC(=O)C)C)C)O)C
InChI InChI=1S/C46H70O19/c1-19-13-32(63-40(56)20(19)2)46(6,57)30-10-9-25-24-8-7-22-14-23(15-31(60-21(3)48)45(22,5)26(24)11-12-44(25,30)4)61-43-37(55)39(65-42-36(54)34(52)28(50)18-59-42)38(29(16-47)62-43)64-41-35(53)33(51)27(49)17-58-41/h7,23-39,41-43,47,49-55,57H,8-18H2,1-6H3/t23-,24+,25+,26+,27-,28-,29-,30+,31+,32-,33+,34+,35-,36-,37-,38-,39-,41+,42+,43-,44+,45+,46-/m1/s1
InChI Key QHMSSLJMTUALEC-WCYVVETNSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C46H70O19
Molecular Weight 927.00 g/mol
Exact Mass 926.45113000 g/mol
Topological Polar Surface Area (TPSA) 290.00 Ų
XlogP -0.60

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(1S,3R,8S,9S,10R,13S,14S,17S)-17-[(1R)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]-1-hydroxyethyl]-3-[(2R,3R,4R,5R,6R)-3-hydroxy-6-(hydroxymethyl)-4,5-bis[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy]oxan-2-yl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-1-yl] acetate

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
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 99.25% 85.14%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.40% 91.11%
CHEMBL1806 P11388 DNA topoisomerase II alpha 94.86% 89.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.21% 96.09%
CHEMBL1937 Q92769 Histone deacetylase 2 94.01% 94.75%
CHEMBL253 P34972 Cannabinoid CB2 receptor 93.85% 97.25%
CHEMBL1994 P08235 Mineralocorticoid receptor 92.93% 100.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.33% 97.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.89% 95.56%
CHEMBL1293249 Q13887 Kruppel-like factor 5 90.71% 86.33%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 90.24% 94.00%
CHEMBL5103 Q969S8 Histone deacetylase 10 89.42% 90.08%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 88.13% 95.89%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 88.07% 97.14%
CHEMBL5028 O14672 ADAM10 85.81% 97.50%
CHEMBL325 Q13547 Histone deacetylase 1 85.73% 95.92%
CHEMBL2581 P07339 Cathepsin D 85.20% 98.95%
CHEMBL5255 O00206 Toll-like receptor 4 85.04% 92.50%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 83.81% 94.45%
CHEMBL3401 O75469 Pregnane X receptor 83.70% 94.73%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 83.62% 99.23%
CHEMBL2096618 P11274 Bcr/Abl fusion protein 82.86% 85.83%
CHEMBL226 P30542 Adenosine A1 receptor 82.80% 95.93%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 82.75% 91.07%
CHEMBL3359 P21462 Formyl peptide receptor 1 82.52% 93.56%
CHEMBL340 P08684 Cytochrome P450 3A4 82.08% 91.19%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.70% 95.89%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 81.58% 100.00%
CHEMBL4040 P28482 MAP kinase ERK2 80.93% 83.82%

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.
Eriolarynx australis

Cross-Links

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PubChem 101625608
LOTUS LTS0127618
wikiData Q105221030