1-[8,12,14-trihydroxy-3-[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-4-methoxy-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: 994fd754-670f-46e1-87e0-75a3bc39ec65
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides
• IUPAC Name: 1-[8,12,14-trihydroxy-3-[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-4-methoxy-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)OC2C(OC(CC2OC)OC3CCC4(C5CC(C6(C(CCC6(C5(CC=C4C3)O)O)C(=O)C)C)O)C)C)O)OC7CC(C(C(O7)C)OC8CC(C(C(O8)C)OC9C(C(C(C(O9)CO)O)O)O)OC)O
• SMILES (Isomeric): CC1C(C(CC(O1)OC2C(OC(CC2OC)OC3CCC4(C5CC(C6(C(CCC6(C5(CC=C4C3)O)O)C(=O)C)C)O)C)C)O)OC7CC(C(C(O7)C)OC8CC(C(C(O8)C)OC9C(C(C(C(O9)CO)O)O)O)OC)O
• InChI: InChI=1S/C53H86O22/c1-23(55)30-12-15-53(63)51(30,7)37(58)21-36-50(6)13-11-29(16-28(50)10-14-52(36,53)62)70-40-19-33(64-8)47(26(4)68-40)74-39-18-32(57)45(24(2)67-39)72-38-17-31(56)46(25(3)66-38)73-41-20-34(65-9)48(27(5)69-41)75-49-44(61)43(60)42(59)35(22-54)71-49/h10,24-27,29-49,54,56-63H,11-22H2,1-9H3
• InChI Key: IOCDGKGBMASVQD-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₃H₈₆O₂₂
• Molecular Weight: 1075.20 g/mol
• Exact Mass: 1074.56107437 g/mol
• Topological Polar Surface Area (TPSA): 310.00 Ų
• XlogP: -0.60

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	98.40%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.88%	96.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	93.38%	100.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	93.33%	85.14%
CHEMBL1806	P11388	DNA topoisomerase II alpha	91.03%	89.00%
CHEMBL2581	P07339	Cathepsin D	90.74%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.62%	97.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	87.33%	97.25%
CHEMBL241	Q14432	Phosphodiesterase 3A	86.96%	92.94%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.97%	86.33%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	85.01%	95.89%
CHEMBL5255	O00206	Toll-like receptor 4	84.97%	92.50%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	84.86%	94.00%
CHEMBL226	P30542	Adenosine A1 receptor	84.79%	95.93%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	83.24%	94.33%
CHEMBL5028	O14672	ADAM10	82.12%	97.50%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.10%	95.56%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.98%	95.89%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	81.82%	96.00%

Plants that contains it

• Asclepias incarnata

Cross-Links

• PubChem: 162967718
• LOTUS: LTS0080117
• wikiData: Q105116576