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[2-[[3-[6-[[3,4-Dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-17-hydroxy-10,13-dimethyl-17-(6-methyl-3-oxoheptan-2-yl)-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-16-yl]oxy]-5-hydroxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-3-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 0b43be44-b353-4e93-a1d5-6e5933560a81
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides
IUPAC Name [2-[[3-[6-[[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-17-hydroxy-10,13-dimethyl-17-(6-methyl-3-oxoheptan-2-yl)-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-16-yl]oxy]-5-hydroxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-3-yl] acetate
SMILES (Canonical) CC(C)CCC(=O)C(C)C1(C(CC2C1(CCC3C2CC=C4C3(CCC(C4)OC5C(C(C(C(O5)COC6C(C(C(C(O6)CO)OC7C(C(C(C(O7)CO)O)O)O)O)O)O)O)O)C)C)OC8C(C(C(CO8)O)OC9C(C(C(CO9)O)O)O)OC(=O)C)O
SMILES (Isomeric) CC(C)CCC(=O)C(C)C1(C(CC2C1(CCC3C2CC=C4C3(CCC(C4)OC5C(C(C(C(O5)COC6C(C(C(C(O6)CO)OC7C(C(C(C(O7)CO)O)O)O)O)O)O)O)O)C)C)OC8C(C(C(CO8)O)OC9C(C(C(CO9)O)O)O)OC(=O)C)O
InChI InChI=1S/C57H92O28/c1-22(2)7-10-30(61)23(3)57(74)36(83-54-49(78-24(4)60)47(32(63)20-76-54)84-51-43(70)37(64)31(62)19-75-51)16-29-27-9-8-25-15-26(11-13-55(25,5)28(27)12-14-56(29,57)6)79-52-44(71)41(68)39(66)35(82-52)21-77-50-46(73)42(69)48(34(18-59)81-50)85-53-45(72)40(67)38(65)33(17-58)80-53/h8,22-23,26-29,31-54,58-59,62-74H,7,9-21H2,1-6H3
InChI Key VTWQMZCZZYYWEF-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C57H92O28
Molecular Weight 1225.30 g/mol
Exact Mass 1224.57751227 g/mol
Topological Polar Surface Area (TPSA) 439.00 Ų
XlogP -3.80

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [2-[[3-[6-[[3,4-Dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-17-hydroxy-10,13-dimethyl-17-(6-methyl-3-oxoheptan-2-yl)-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-16-yl]oxy]-5-hydroxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-3-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
CHEMBL253 P34972 Cannabinoid CB2 receptor 99.56% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.44% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.74% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.15% 94.45%
CHEMBL226 P30542 Adenosine A1 receptor 96.99% 95.93%
CHEMBL2581 P07339 Cathepsin D 95.94% 98.95%
CHEMBL1806 P11388 DNA topoisomerase II alpha 91.78% 89.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.72% 97.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 90.97% 100.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 90.72% 95.89%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 90.13% 91.24%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 89.47% 89.05%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 88.53% 85.14%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 88.45% 94.62%
CHEMBL5255 O00206 Toll-like receptor 4 87.82% 92.50%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 87.68% 94.08%
CHEMBL340 P08684 Cytochrome P450 3A4 86.80% 91.19%
CHEMBL3359 P21462 Formyl peptide receptor 1 86.47% 93.56%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 85.27% 97.14%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 85.10% 96.00%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 84.89% 93.04%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 84.81% 82.69%
CHEMBL1293249 Q13887 Kruppel-like factor 5 84.34% 86.33%
CHEMBL216 P11229 Muscarinic acetylcholine receptor M1 84.34% 94.23%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 84.32% 95.56%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 84.01% 95.71%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 83.96% 96.90%
CHEMBL5028 O14672 ADAM10 83.88% 97.50%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 83.11% 91.07%
CHEMBL2996 Q05655 Protein kinase C delta 82.94% 97.79%
CHEMBL1937 Q92769 Histone deacetylase 2 82.85% 94.75%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 82.33% 94.33%
CHEMBL4227 P25090 Lipoxin A4 receptor 82.32% 100.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 81.79% 99.17%
CHEMBL4581 P52732 Kinesin-like protein 1 81.69% 93.18%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 81.48% 95.50%
CHEMBL218 P21554 Cannabinoid CB1 receptor 81.26% 96.61%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 80.97% 92.62%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.18% 95.89%

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.
Ornithogalum thyrsoides

Cross-Links

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PubChem 85400932
LOTUS LTS0081966
wikiData Q105293066