1-[8,12,14,15-tetrahydroxy-3-[4-hydroxy-5-[4-hydroxy-5-[4-hydroxy-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-2,3,4,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone

Details

• Internal ID: 35157355-274f-4711-b588-0ecc2cab80a3
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides
• IUPAC Name: 1-[8,12,14,15-tetrahydroxy-3-[4-hydroxy-5-[4-hydroxy-5-[4-hydroxy-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-2,3,4,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
• SMILES (Canonical): CC1C(C(CC(O1)OC2CCC3(C4CC(C5(C(CC(C5(C4(CC=C3C2)O)O)O)C(=O)C)C)O)C)O)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)O)O
• SMILES (Isomeric): CC1C(C(CC(O1)OC2CCC3(C4CC(C5(C(CC(C5(C4(CC=C3C2)O)O)O)C(=O)C)C)O)C)O)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)O)O
• InChI: InChI=1S/C52H84O23/c1-21(54)28-14-36(59)52(64)50(28,7)35(58)19-34-49(6)11-10-27(13-26(49)9-12-51(34,52)63)70-37-15-29(55)44(22(2)66-37)72-38-16-30(56)45(23(3)67-38)73-39-17-31(57)46(24(4)68-39)74-40-18-32(65-8)47(25(5)69-40)75-48-43(62)42(61)41(60)33(20-53)71-48/h9,22-25,27-48,53,55-64H,10-20H2,1-8H3
• InChI Key: BOGUKUWTQRYWBD-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₂H₈₄O₂₃
• Molecular Weight: 1077.20 g/mol
• Exact Mass: 1076.54033892 g/mol
• Topological Polar Surface Area (TPSA): 341.00 Ų
• XlogP: -2.10

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	99.00%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.73%	96.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	93.65%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.52%	97.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	92.94%	85.14%
CHEMBL1806	P11388	DNA topoisomerase II alpha	92.41%	89.00%
CHEMBL2581	P07339	Cathepsin D	91.11%	98.95%
CHEMBL241	Q14432	Phosphodiesterase 3A	90.61%	92.94%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	87.89%	95.89%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	86.00%	96.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.99%	86.33%
CHEMBL226	P30542	Adenosine A1 receptor	85.40%	95.93%
CHEMBL5028	O14672	ADAM10	84.11%	97.50%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	83.12%	94.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.03%	94.45%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	81.91%	94.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.83%	95.56%
CHEMBL340	P08684	Cytochrome P450 3A4	81.64%	91.19%
CHEMBL2243	O00519	Anandamide amidohydrolase	81.34%	97.53%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.88%	95.89%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	80.29%	95.50%

Plants that contains it

• Asclepias incarnata

Cross-Links

• PubChem: 163000308
• LOTUS: LTS0210664
• wikiData: Q104939222