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1-[3-[6-(hydroxymethyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-bis[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone

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 730f5f20-dbe5-4555-a220-9b76441e057a
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides
IUPAC Name 1-[3-[6-(hydroxymethyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-bis[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
SMILES (Canonical) CC1C(C(C(C(O1)OC2C(OC(C(C2OC3C(C(C(C(O3)CO)O)O)O)OC4C(C(C(C(O4)C)O)O)O)OC5CCC6(C7CCC8(C(C7CC=C6C5)CC=C8C(=O)C)C)C)CO)O)O)O
SMILES (Isomeric) CC1C(C(C(C(O1)OC2C(OC(C(C2OC3C(C(C(C(O3)CO)O)O)O)OC4C(C(C(C(O4)C)O)O)O)OC5CCC6(C7CCC8(C(C7CC=C6C5)CC=C8C(=O)C)C)C)CO)O)O)O
InChI InChI=1S/C45H70O20/c1-17(48)23-8-9-24-22-7-6-20-14-21(10-12-44(20,4)25(22)11-13-45(23,24)5)60-43-39(65-41-35(56)32(53)29(50)19(3)59-41)38(64-42-36(57)33(54)30(51)26(15-46)61-42)37(27(16-47)62-43)63-40-34(55)31(52)28(49)18(2)58-40/h6,8,18-19,21-22,24-43,46-47,49-57H,7,9-16H2,1-5H3
InChI Key DRFYGINSYABNRI-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C45H70O20
Molecular Weight 931.00 g/mol
Exact Mass 930.44604462 g/mol
Topological Polar Surface Area (TPSA) 313.00 Ų
XlogP -2.00

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 1-[3-[6-(hydroxymethyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-bis[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone

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 98.78% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.31% 91.11%
CHEMBL253 P34972 Cannabinoid CB2 receptor 92.41% 97.25%
CHEMBL1994 P08235 Mineralocorticoid receptor 92.19% 100.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 92.18% 89.00%
CHEMBL2581 P07339 Cathepsin D 92.11% 98.95%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 89.50% 89.05%
CHEMBL226 P30542 Adenosine A1 receptor 88.46% 95.93%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 86.92% 91.24%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 86.69% 95.89%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.28% 97.09%
CHEMBL1937 Q92769 Histone deacetylase 2 86.14% 94.75%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.83% 86.33%
CHEMBL5255 O00206 Toll-like receptor 4 85.80% 92.50%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 85.52% 94.45%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 84.29% 94.00%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 81.98% 95.50%
CHEMBL3359 P21462 Formyl peptide receptor 1 80.45% 93.56%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 80.40% 96.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.34% 95.89%

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.
Dioscorea spongiosa

Cross-Links

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PubChem 162939036
LOTUS LTS0066503
wikiData Q104987385