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[2-[3-Acetyloxy-5-hydroxy-2-[[17-hydroxy-10,13-dimethyl-17-(6-methyl-3-oxoheptan-2-yl)-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-16-yl]oxy]oxan-4-yl]oxy-4,5-dihydroxyoxan-3-yl] 3,4,5-trimethoxybenzoate

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 d1cbb31e-2089-4b45-b620-2665d1666583
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides
IUPAC Name [2-[3-acetyloxy-5-hydroxy-2-[[17-hydroxy-10,13-dimethyl-17-(6-methyl-3-oxoheptan-2-yl)-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-16-yl]oxy]oxan-4-yl]oxy-4,5-dihydroxyoxan-3-yl] 3,4,5-trimethoxybenzoate
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)O)O)O)O)O)O)C)C)OC7C(C(C(CO7)O)OC8C(C(C(CO8)O)O)OC(=O)C9=CC(=C(C(=C9)OC)OC)OC)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)O)O)O)O)O)O)C)C)OC7C(C(C(CO7)O)OC8C(C(C(CO8)O)O)OC(=O)C9=CC(=C(C(=C9)OC)OC)OC)OC(=O)C)O
InChI InChI=1S/C61H92O27/c1-26(2)10-13-35(64)27(3)61(75)42(86-58-53(82-28(4)63)50(37(66)24-80-58)88-57-52(43(67)36(65)23-79-57)87-54(74)29-18-38(76-7)51(78-9)39(19-29)77-8)21-34-32-12-11-30-20-31(14-16-59(30,5)33(32)15-17-60(34,61)6)83-56-49(73)47(71)45(69)41(85-56)25-81-55-48(72)46(70)44(68)40(22-62)84-55/h11,18-19,26-27,31-34,36-37,40-50,52-53,55-58,62,65-73,75H,10,12-17,20-25H2,1-9H3
InChI Key FBMGAOIINPDSTI-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C61H92O27
Molecular Weight 1257.40 g/mol
Exact Mass 1256.58259765 g/mol
Topological Polar Surface Area (TPSA) 394.00 Ų
XlogP 0.50

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [2-[3-Acetyloxy-5-hydroxy-2-[[17-hydroxy-10,13-dimethyl-17-(6-methyl-3-oxoheptan-2-yl)-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-16-yl]oxy]oxan-4-yl]oxy-4,5-dihydroxyoxan-3-yl] 3,4,5-trimethoxybenzoate

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 99.57% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 98.44% 97.25%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.42% 91.11%
CHEMBL4302 P08183 P-glycoprotein 1 94.82% 92.98%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 94.33% 95.89%
CHEMBL3060 Q9Y345 Glycine transporter 2 94.02% 99.17%
CHEMBL1806 P11388 DNA topoisomerase II alpha 93.84% 89.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 93.43% 86.33%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 93.19% 95.17%
CHEMBL2581 P07339 Cathepsin D 93.02% 98.95%
CHEMBL226 P30542 Adenosine A1 receptor 92.84% 95.93%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 91.98% 96.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 91.75% 97.14%
CHEMBL4581 P52732 Kinesin-like protein 1 91.30% 93.18%
CHEMBL1994 P08235 Mineralocorticoid receptor 91.17% 100.00%
CHEMBL340 P08684 Cytochrome P450 3A4 90.61% 91.19%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 90.19% 89.05%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 90.18% 94.45%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 89.15% 92.62%
CHEMBL5255 O00206 Toll-like receptor 4 89.14% 92.50%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.03% 97.09%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 88.58% 91.07%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 88.12% 85.14%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 87.30% 96.90%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 87.29% 94.00%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 86.58% 91.24%
CHEMBL1937 Q92769 Histone deacetylase 2 86.14% 94.75%
CHEMBL1871 P10275 Androgen Receptor 85.60% 96.43%
CHEMBL2413 P32246 C-C chemokine receptor type 1 84.59% 89.50%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.23% 95.89%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 84.14% 95.71%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 83.58% 96.95%
CHEMBL3359 P21462 Formyl peptide receptor 1 83.57% 93.56%
CHEMBL1914 P06276 Butyrylcholinesterase 82.94% 95.00%
CHEMBL5028 O14672 ADAM10 82.92% 97.50%
CHEMBL4208 P20618 Proteasome component C5 82.48% 90.00%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 81.60% 97.21%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 80.97% 95.56%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 80.89% 94.33%

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 77915989
LOTUS LTS0097319
wikiData Q104992727