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[17-Acetyl-14-hydroxy-3-[5-[5-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-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 1e5f6d11-b9f0-418b-b2f4-dae33da17af6
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides
IUPAC Name [17-acetyl-14-hydroxy-3-[5-[5-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-yl] acetate
SMILES (Canonical) CC1C(C(CC(O1)OC2C(OC(CC2OC)OC3C(OC(CC3OC)OC4CCC5(C6CC(C7(C(CCC7(C6CC=C5C4)O)C(=O)C)C)OC(=O)C)C)C)C)OC)O
SMILES (Isomeric) CC1C(C(CC(O1)OC2C(OC(CC2OC)OC3C(OC(CC3OC)OC4CCC5(C6CC(C7(C(CCC7(C6CC=C5C4)O)C(=O)C)C)OC(=O)C)C)C)C)OC)O
InChI InChI=1S/C44H70O14/c1-22(45)29-14-16-44(48)30-12-11-27-17-28(13-15-42(27,6)31(30)18-35(43(29,44)7)55-26(5)46)56-36-20-33(50-9)40(24(3)53-36)58-38-21-34(51-10)41(25(4)54-38)57-37-19-32(49-8)39(47)23(2)52-37/h11,23-25,28-41,47-48H,12-21H2,1-10H3
InChI Key BWKUNOGCSGHSMJ-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C44H70O14
Molecular Weight 823.00 g/mol
Exact Mass 822.47655690 g/mol
Topological Polar Surface Area (TPSA) 167.00 Ų
XlogP 3.30

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [17-Acetyl-14-hydroxy-3-[5-[5-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.80% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.46% 91.11%
CHEMBL1994 P08235 Mineralocorticoid receptor 93.99% 100.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 90.97% 89.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.50% 95.89%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 89.49% 95.89%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.39% 97.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 85.98% 94.45%
CHEMBL241 Q14432 Phosphodiesterase 3A 85.61% 92.94%
CHEMBL340 P08684 Cytochrome P450 3A4 85.53% 91.19%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.36% 86.33%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 84.40% 91.07%
CHEMBL2581 P07339 Cathepsin D 83.79% 98.95%
CHEMBL5028 O14672 ADAM10 83.26% 97.50%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 82.87% 85.14%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 82.86% 97.14%
CHEMBL5255 O00206 Toll-like receptor 4 82.78% 92.50%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 81.64% 96.95%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 80.99% 94.33%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 80.65% 99.23%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 85212108
LOTUS LTS0208969
wikiData Q104947328