[17-Acetyl-8,14,17-trihydroxy-3-[4-methoxy-5-[4-methoxy-5-[4-methoxy-5-[4-methoxy-6-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-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: 122e65f2-af9b-469f-b0c8-e1c13169f8f2
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides
• IUPAC Name: [17-acetyl-8,14,17-trihydroxy-3-[4-methoxy-5-[4-methoxy-5-[4-methoxy-5-[4-methoxy-6-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-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)OC2CCC3(C4CC(C5(C(CCC5(C4(CC=C3C2)O)O)(C(=O)C)O)C)OC(=O)C=C(C)C(C)C)C)OC)OC6CC(C(C(O6)C)OC7CC(C(C(O7)C)OC8CC(C(C(O8)C)OC9C(C(C(C(O9)CO)O)O)O)OC)OC)OC
• SMILES (Isomeric): CC1C(C(CC(O1)OC2CCC3(C4CC(C5(C(CCC5(C4(CC=C3C2)O)O)(C(=O)C)O)C)OC(=O)C=C(C)C(C)C)C)OC)OC6CC(C(C(O6)C)OC7CC(C(C(O7)C)OC8CC(C(C(O8)C)OC9C(C(C(C(O9)CO)O)O)O)OC)OC)OC
• InChI: InChI=1S/C62H100O24/c1-29(2)30(3)21-45(65)82-44-27-43-58(9)17-16-37(22-36(58)15-18-61(43,70)62(71)20-19-60(69,35(8)64)59(44,62)10)80-46-23-38(72-11)53(31(4)76-46)83-47-24-39(73-12)54(32(5)77-47)84-48-25-40(74-13)55(33(6)78-48)85-49-26-41(75-14)56(34(7)79-49)86-57-52(68)51(67)50(66)42(28-63)81-57/h15,21,29,31-34,37-44,46-57,63,66-71H,16-20,22-28H2,1-14H3
• InChI Key: SVKCWFDZGPCWRM-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₆₂H₁₀₀O₂₄
• Molecular Weight: 1229.40 g/mol
• Exact Mass: 1228.66045405 g/mol
• Topological Polar Surface Area (TPSA): 314.00 Ų
• XlogP: 2.50

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.90%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.71%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	94.29%	97.25%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.13%	94.45%
CHEMBL2581	P07339	Cathepsin D	93.87%	98.95%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	92.47%	96.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	92.30%	100.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	91.99%	89.00%
CHEMBL226	P30542	Adenosine A1 receptor	90.36%	95.93%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	89.65%	85.14%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.64%	97.09%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	89.39%	92.62%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	88.96%	95.89%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.58%	86.33%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	88.33%	91.07%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	88.27%	96.47%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.73%	95.56%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.61%	95.89%
CHEMBL4227	P25090	Lipoxin A4 receptor	82.88%	100.00%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	82.24%	95.71%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	82.03%	100.00%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	81.96%	97.14%
CHEMBL5255	O00206	Toll-like receptor 4	81.76%	92.50%
CHEMBL2413	P32246	C-C chemokine receptor type 1	81.75%	89.50%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	81.69%	95.50%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	81.17%	94.33%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	81.12%	95.50%

Plants that contains it

• Orthosia guilleminiana

Cross-Links

• PubChem: 73824740
• LOTUS: LTS0121417
• wikiData: Q105262123