[17-Acetyl-8,14,17-trihydroxy-3-[5-[5-[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-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] 3,4-dimethylpent-2-enoate

Details

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Internal ID 52c998cb-0301-4d5f-a6a7-fc644bd93e06
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides
IUPAC Name [17-acetyl-8,14,17-trihydroxy-3-[5-[5-[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-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] 3,4-dimethylpent-2-enoate
SMILES (Canonical) CC1C(C(CC(O1)OC2C(OC(CC2OC)OC3C(OC(CC3OC)OC4C(OC(CC4OC)OC5C(OC(CC5OC)OC6CCC7(C8CC(C9(C(CCC9(C8(CC=C7C6)O)O)(C(=O)C)O)C)OC(=O)C=C(C)C(C)C)C)C)C)C)C)OC)O
SMILES (Isomeric) CC1C(C(CC(O1)OC2C(OC(CC2OC)OC3C(OC(CC3OC)OC4C(OC(CC4OC)OC5C(OC(CC5OC)OC6CCC7(C8CC(C9(C(CCC9(C8(CC=C7C6)O)O)(C(=O)C)O)C)OC(=O)C=C(C)C(C)C)C)C)C)C)C)OC)O
InChI InChI=1S/C63H102O22/c1-31(2)32(3)23-48(65)81-47-30-46-59(10)19-18-40(24-39(59)17-20-62(46,68)63(69)22-21-61(67,38(9)64)60(47,63)11)80-49-26-42(71-13)55(34(5)76-49)83-51-28-44(73-15)57(36(7)78-51)85-53-29-45(74-16)58(37(8)79-53)84-52-27-43(72-14)56(35(6)77-52)82-50-25-41(70-12)54(66)33(4)75-50/h17,23,31,33-37,40-47,49-58,66-69H,18-22,24-30H2,1-16H3
InChI Key FGLNOCYLKKDHMX-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C63H102O22
Molecular Weight 1211.50 g/mol
Exact Mass 1210.68627488 g/mol
Topological Polar Surface Area (TPSA) 263.00 Ų
XlogP 4.50

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [17-Acetyl-8,14,17-trihydroxy-3-[5-[5-[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-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] 3,4-dimethylpent-2-enoate

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 98.38% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.11% 91.11%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 93.53% 91.07%
CHEMBL253 P34972 Cannabinoid CB2 receptor 93.35% 97.25%
CHEMBL1806 P11388 DNA topoisomerase II alpha 93.20% 89.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 92.60% 100.00%
CHEMBL2581 P07339 Cathepsin D 91.95% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.05% 94.45%
CHEMBL255 P29275 Adenosine A2b receptor 89.85% 98.59%
CHEMBL4040 P28482 MAP kinase ERK2 89.57% 83.82%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 89.05% 92.62%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.10% 95.56%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 87.79% 95.89%
CHEMBL226 P30542 Adenosine A1 receptor 87.08% 95.93%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.07% 97.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.96% 86.33%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.65% 95.89%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 86.24% 96.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 85.65% 97.14%
CHEMBL2413 P32246 C-C chemokine receptor type 1 85.20% 89.50%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 84.18% 100.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 83.65% 85.14%
CHEMBL4227 P25090 Lipoxin A4 receptor 83.18% 100.00%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 82.93% 96.47%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 81.13% 96.77%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 80.60% 95.71%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 80.46% 95.50%
CHEMBL340 P08684 Cytochrome P450 3A4 80.12% 91.19%

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.
Orthosia guilleminiana

Cross-Links

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PubChem 85112437
LOTUS LTS0081408
wikiData Q104994954