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(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[(3S,8R,9S,10R,13S,14S,17R)-17-hydroxy-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]oxan-2-yl]methoxy]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 fd71fd7d-197a-4720-85d9-01a601a5649d
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides
IUPAC Name (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[(3S,8R,9S,10R,13S,14S,17R)-17-hydroxy-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]oxan-2-yl]methoxy]oxane-3,4,5-triol
SMILES (Canonical) CC(C1(CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC5C(C(C(C(O5)COC6C(C(C(C(O6)CO)O)O)O)O)O)O)C)C)O)O
SMILES (Isomeric) C[C@@H]([C@]1(CC[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)O)O
InChI InChI=1S/C33H54O13/c1-15(35)33(42)11-8-20-18-5-4-16-12-17(6-9-31(16,2)19(18)7-10-32(20,33)3)44-30-28(41)26(39)24(37)22(46-30)14-43-29-27(40)25(38)23(36)21(13-34)45-29/h4,15,17-30,34-42H,5-14H2,1-3H3/t15-,17-,18+,19-,20-,21+,22+,23+,24+,25-,26-,27+,28+,29+,30+,31-,32-,33-/m0/s1
InChI Key YSGIQKNGKKRYEU-JZQXLKFHSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C33H54O13
Molecular Weight 658.80 g/mol
Exact Mass 658.35644177 g/mol
Topological Polar Surface Area (TPSA) 219.00 Ų
XlogP -0.80

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[(3S,8R,9S,10R,13S,14S,17R)-17-hydroxy-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]oxan-2-yl]methoxy]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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.88% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 98.87% 97.25%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.62% 91.11%
CHEMBL226 P30542 Adenosine A1 receptor 94.63% 95.93%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 94.08% 89.05%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.73% 97.09%
CHEMBL2581 P07339 Cathepsin D 91.81% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.60% 94.45%
CHEMBL1994 P08235 Mineralocorticoid receptor 90.63% 100.00%
CHEMBL1937 Q92769 Histone deacetylase 2 89.18% 94.75%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.14% 95.89%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 88.00% 95.89%
CHEMBL2996 Q05655 Protein kinase C delta 86.66% 97.79%
CHEMBL216 P11229 Muscarinic acetylcholine receptor M1 86.03% 94.23%
CHEMBL1806 P11388 DNA topoisomerase II alpha 81.92% 89.00%
CHEMBL4227 P25090 Lipoxin A4 receptor 81.84% 100.00%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 81.67% 93.04%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 81.49% 94.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 80.26% 93.56%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 80.00% 97.14%

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.
Periploca sepium

Cross-Links

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PubChem 51033399
LOTUS LTS0155613
wikiData Q105359600