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2-[4,5-Dihydroxy-6-[6-[[14-hydroxy-17-(1-hydroxyethyl)-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-methoxy-2-methyloxan-3-yl]oxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)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 3ddf375f-8bee-4f7c-a954-b65e22b88958
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides
IUPAC Name 2-[4,5-dihydroxy-6-[6-[[14-hydroxy-17-(1-hydroxyethyl)-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-methoxy-2-methyloxan-3-yl]oxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES (Canonical) CC1C(C(CC(O1)OC2CCC3(C4CCC5(C(CCC5(C4CC=C3C2)O)C(C)O)C)C)OC)OC6C(C(C(C(O6)CO)OC7C(C(C(C(O7)CO)O)O)O)O)O
SMILES (Isomeric) CC1C(C(CC(O1)OC2CCC3(C4CCC5(C(CCC5(C4CC=C3C2)O)C(C)O)C)C)OC)OC6C(C(C(C(O6)CO)OC7C(C(C(C(O7)CO)O)O)O)O)O
InChI InChI=1S/C40H66O16/c1-18(43)22-10-13-40(49)24-7-6-20-14-21(8-11-38(20,3)23(24)9-12-39(22,40)4)52-28-15-25(50-5)34(19(2)51-28)55-37-33(48)31(46)35(27(17-42)54-37)56-36-32(47)30(45)29(44)26(16-41)53-36/h6,18-19,21-37,41-49H,7-17H2,1-5H3
InChI Key BTERRLKCFDVHMP-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C40H66O16
Molecular Weight 802.90 g/mol
Exact Mass 802.43508601 g/mol
Topological Polar Surface Area (TPSA) 247.00 Ų
XlogP -0.40

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-[4,5-Dihydroxy-6-[6-[[14-hydroxy-17-(1-hydroxyethyl)-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-methoxy-2-methyloxan-3-yl]oxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)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 99.01% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 98.28% 97.25%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.80% 91.11%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.07% 97.09%
CHEMBL226 P30542 Adenosine A1 receptor 93.33% 95.93%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.19% 94.45%
CHEMBL2581 P07339 Cathepsin D 92.78% 98.95%
CHEMBL1994 P08235 Mineralocorticoid receptor 92.44% 100.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 92.00% 95.89%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 91.82% 95.89%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 91.35% 85.14%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 85.58% 97.14%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.44% 86.33%
CHEMBL2996 Q05655 Protein kinase C delta 85.13% 97.79%
CHEMBL1806 P11388 DNA topoisomerase II alpha 81.94% 89.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 81.78% 94.00%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 81.54% 97.33%
CHEMBL4208 P20618 Proteasome component C5 80.77% 90.00%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 80.00% 95.50%

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.
Adenia cissampeloides

Cross-Links

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PubChem 162867667
LOTUS LTS0195761
wikiData Q104945559