[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

• 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

• 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

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

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

• Orthosia guilleminiana

Cross-Links

• PubChem: 85112437
• LOTUS: LTS0081408
• wikiData: Q104994954