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1-[3-[5-[5-[5-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-4-hydroxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-8,12,14,15-tetrahydroxy-10,13-dimethyl-2,3,4,7,9,11,12,15,16,17-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 928c1c6c-3324-4ae4-b53c-daaa70e49860
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides
IUPAC Name 1-[3-[5-[5-[5-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-4-hydroxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-8,12,14,15-tetrahydroxy-10,13-dimethyl-2,3,4,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
SMILES (Canonical) CC1C(C(C(C(O1)OC2C(OC(CC2O)OC3C(OC(CC3OC)OC4C(OC(CC4O)OC5CCC6(C7CC(C8(C(CC(C8(C7(CC=C6C5)O)O)O)C(=O)C)C)O)C)C)C)C)O)OC)O
SMILES (Isomeric) CC1C(C(C(C(O1)OC2C(OC(CC2O)OC3C(OC(CC3OC)OC4C(OC(CC4O)OC5CCC6(C7CC(C8(C(CC(C8(C7(CC=C6C5)O)O)O)C(=O)C)C)O)C)C)C)C)O)OC)O
InChI InChI=1S/C47H76O19/c1-20(48)27-15-33(52)47(56)45(27,7)32(51)19-31-44(6)12-11-26(14-25(44)10-13-46(31,47)55)63-34-16-28(49)39(22(3)59-34)64-36-18-30(57-8)41(24(5)61-36)65-35-17-29(50)40(23(4)60-35)66-43-38(54)42(58-9)37(53)21(2)62-43/h10,21-24,26-43,49-56H,11-19H2,1-9H3
InChI Key USAXRFBTLGHMGG-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C47H76O19
Molecular Weight 945.10 g/mol
Exact Mass 944.49808019 g/mol
Topological Polar Surface Area (TPSA) 271.00 Ų
XlogP -1.00

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 1-[3-[5-[5-[5-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-4-hydroxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-8,12,14,15-tetrahydroxy-10,13-dimethyl-2,3,4,7,9,11,12,15,16,17-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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.17% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.14% 96.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 93.68% 89.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 93.20% 100.00%
CHEMBL241 Q14432 Phosphodiesterase 3A 92.96% 92.94%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.34% 97.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 88.00% 94.45%
CHEMBL2581 P07339 Cathepsin D 87.90% 98.95%
CHEMBL340 P08684 Cytochrome P450 3A4 87.87% 91.19%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 86.57% 85.14%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 85.69% 95.89%
CHEMBL5028 O14672 ADAM10 84.50% 97.50%
CHEMBL1293249 Q13887 Kruppel-like factor 5 84.11% 86.33%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 83.77% 99.23%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 83.61% 95.56%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.96% 95.89%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 82.34% 94.00%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 80.40% 95.71%

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.
Asclepias incarnata

Cross-Links

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PubChem 85175766
LOTUS LTS0198414
wikiData Q105278098