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1-[8,12,14-trihydroxy-3-[5-[5-[4-hydroxy-5-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-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 c7c702c8-d8d1-4eae-b12d-ae060de6370e
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides
IUPAC Name 1-[8,12,14-trihydroxy-3-[5-[5-[4-hydroxy-5-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-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(CC(O1)OC2C(OC(CC2O)OC3C(OC(CC3OC)OC4C(OC(CC4OC)OC5CCC6(C7CC(C8(C(CCC8(C7(CC=C6C5)O)O)C(=O)C)C)O)C)C)C)C)OC)O
SMILES (Isomeric) CC1C(C(CC(O1)OC2C(OC(CC2O)OC3C(OC(CC3OC)OC4C(OC(CC4OC)OC5CCC6(C7CC(C8(C(CCC8(C7(CC=C6C5)O)O)C(=O)C)C)O)C)C)C)C)OC)O
InChI InChI=1S/C48H78O17/c1-23(49)30-13-16-48(54)46(30,7)36(51)22-35-45(6)14-12-29(17-28(45)11-15-47(35,48)53)62-38-20-33(56-9)44(26(4)60-38)65-40-21-34(57-10)43(27(5)61-40)64-37-18-31(50)42(25(3)59-37)63-39-19-32(55-8)41(52)24(2)58-39/h11,24-27,29-44,50-54H,12-22H2,1-10H3
InChI Key OGRJAJSHHHYREO-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C48H78O17
Molecular Weight 927.10 g/mol
Exact Mass 926.52390102 g/mol
Topological Polar Surface Area (TPSA) 220.00 Ų
XlogP 1.50

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 1-[8,12,14-trihydroxy-3-[5-[5-[4-hydroxy-5-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.34% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.27% 91.11%
CHEMBL1994 P08235 Mineralocorticoid receptor 93.64% 100.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 92.37% 89.00%
CHEMBL241 Q14432 Phosphodiesterase 3A 90.48% 92.94%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 89.21% 85.14%
CHEMBL2581 P07339 Cathepsin D 87.96% 98.95%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.05% 97.09%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 86.68% 91.07%
CHEMBL253 P34972 Cannabinoid CB2 receptor 85.43% 97.25%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.30% 95.89%
CHEMBL1293249 Q13887 Kruppel-like factor 5 84.04% 86.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 83.86% 95.56%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 83.51% 95.89%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 83.34% 94.00%
CHEMBL5255 O00206 Toll-like receptor 4 82.33% 92.50%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 82.27% 99.23%
CHEMBL5028 O14672 ADAM10 81.95% 97.50%
CHEMBL226 P30542 Adenosine A1 receptor 80.03% 95.93%

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 162945717
LOTUS LTS0084475
wikiData Q105191793