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(3S,5S,8S,9S,10R,13S,14S,17R)-3-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-10,13-dimethyl-17-[(1S)-1-[(2R,5S,6R)-5-methyl-6-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]ethyl]-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one

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 ad106a39-5776-466c-be07-82f38d2e5ab8
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides
IUPAC Name (3S,5S,8S,9S,10R,13S,14S,17R)-3-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-10,13-dimethyl-17-[(1S)-1-[(2R,5S,6R)-5-methyl-6-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]ethyl]-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one
SMILES (Canonical) CC1CCC(OC1OC2C(C(C(C(O2)C)O)O)O)C(C)C3CCC4C3(CCC5C4CC(=O)C6C5(CCC(C6)OC7C(C(C(C(O7)CO)O)O)OC8C(C(C(C(O8)C)O)O)O)C)C
SMILES (Isomeric) C[C@H]1CC[C@@H](O[C@@H]1O[C@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)C)O)O)O)[C@@H](C)[C@H]3CC[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC(=O)[C@@H]6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O)O)O)C)C
InChI InChI=1S/C45H74O17/c1-18-7-10-29(59-40(18)62-42-38(55)35(52)32(49)21(4)57-42)19(2)24-8-9-25-23-16-28(47)27-15-22(11-13-45(27,6)26(23)12-14-44(24,25)5)58-43-39(36(53)33(50)30(17-46)60-43)61-41-37(54)34(51)31(48)20(3)56-41/h18-27,29-43,46,48-55H,7-17H2,1-6H3/t18-,19-,20-,21-,22-,23-,24+,25-,26-,27+,29+,30+,31-,32-,33+,34+,35+,36-,37+,38+,39+,40+,41-,42-,43+,44+,45+/m0/s1
InChI Key QZOALWMSYRBZSA-QZLZDTQYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C45H74O17
Molecular Weight 887.10 g/mol
Exact Mass 886.49260089 g/mol
Topological Polar Surface Area (TPSA) 264.00 Ų
XlogP 1.70

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (3S,5S,8S,9S,10R,13S,14S,17R)-3-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-10,13-dimethyl-17-[(1S)-1-[(2R,5S,6R)-5-methyl-6-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]ethyl]-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one

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 99.16% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.99% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 96.04% 97.09%
CHEMBL2581 P07339 Cathepsin D 94.27% 98.95%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 93.06% 95.89%
CHEMBL1293249 Q13887 Kruppel-like factor 5 93.02% 86.33%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 92.72% 96.77%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 92.15% 93.04%
CHEMBL253 P34972 Cannabinoid CB2 receptor 92.08% 97.25%
CHEMBL237 P41145 Kappa opioid receptor 90.20% 98.10%
CHEMBL1994 P08235 Mineralocorticoid receptor 89.78% 100.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 89.69% 89.00%
CHEMBL226 P30542 Adenosine A1 receptor 89.57% 95.93%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 87.62% 94.45%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.25% 95.89%
CHEMBL3714130 P46095 G-protein coupled receptor 6 86.85% 97.36%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 86.49% 96.38%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.07% 95.56%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 85.02% 96.21%
CHEMBL1937 Q92769 Histone deacetylase 2 84.66% 94.75%
CHEMBL2140 P48775 Tryptophan 2,3-dioxygenase 83.14% 98.46%
CHEMBL3359 P21462 Formyl peptide receptor 1 82.78% 93.56%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 82.75% 100.00%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 82.73% 92.62%
CHEMBL5255 O00206 Toll-like receptor 4 82.73% 92.50%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 82.24% 94.00%
CHEMBL3837 P07711 Cathepsin L 81.49% 96.61%
CHEMBL5103 Q969S8 Histone deacetylase 10 80.72% 90.08%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 80.52% 96.47%
CHEMBL299 P17252 Protein kinase C alpha 80.41% 98.03%

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.
Polypodium vulgare

Cross-Links

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PubChem 10440738
LOTUS LTS0105513
wikiData Q105232195