3-[14-hydroxy-3-[4-methoxy-6-methyl-5-[3,4,5-trihydroxy-6-[(3,4,5,6-tetrahydroxyoxan-2-yl)methoxymethyl]oxan-2-yl]oxyoxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15-dodecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one

Details

• Internal ID: 18d4ada2-0d19-4cc5-89f2-7f021bc1e3b3
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides
• IUPAC Name: 3-[14-hydroxy-3-[4-methoxy-6-methyl-5-[3,4,5-trihydroxy-6-[(3,4,5,6-tetrahydroxyoxan-2-yl)methoxymethyl]oxan-2-yl]oxyoxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15-dodecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
• SMILES (Canonical): CC1C(C(CC(O1)OC2CCC3(C(C2)CCC4C3CCC5(C4(CC=C5C6=CC(=O)OC6)O)C)C)OC)OC7C(C(C(C(O7)COCC8C(C(C(C(O8)O)O)O)O)O)O)O
• SMILES (Isomeric): CC1C(C(CC(O1)OC2CCC3(C(C2)CCC4C3CCC5(C4(CC=C5C6=CC(=O)OC6)O)C)C)OC)OC7C(C(C(C(O7)COCC8C(C(C(C(O8)O)O)O)O)O)O)O
• InChI: InChI=1S/C42H64O17/c1-19-37(59-39-36(49)34(47)32(45)28(58-39)18-53-17-27-31(44)33(46)35(48)38(50)57-27)26(52-4)15-30(55-19)56-22-7-10-40(2)21(14-22)5-6-25-24(40)8-11-41(3)23(9-12-42(25,41)51)20-13-29(43)54-16-20/h9,13,19,21-22,24-28,30-39,44-51H,5-8,10-12,14-18H2,1-4H3
• InChI Key: CIQCCXUYEZRWFT-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₂H₆₄O₁₇
• Molecular Weight: 840.90 g/mol
• Exact Mass: 840.41435057 g/mol
• Topological Polar Surface Area (TPSA): 253.00 Ų
• XlogP: -0.90

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	98.73%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.30%	96.09%
CHEMBL226	P30542	Adenosine A1 receptor	97.24%	95.93%
CHEMBL1994	P08235	Mineralocorticoid receptor	96.85%	100.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.97%	94.45%
CHEMBL4040	P28482	MAP kinase ERK2	95.89%	83.82%
CHEMBL3137262	O60341	LSD1/CoREST complex	95.82%	97.09%
CHEMBL1871	P10275	Androgen Receptor	94.41%	96.43%
CHEMBL253	P34972	Cannabinoid CB2 receptor	94.31%	97.25%
CHEMBL5608	Q16288	NT-3 growth factor receptor	88.70%	95.89%
CHEMBL241	Q14432	Phosphodiesterase 3A	88.24%	92.94%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	88.15%	96.77%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.09%	86.33%
CHEMBL2581	P07339	Cathepsin D	88.02%	98.95%
CHEMBL216	P11229	Muscarinic acetylcholine receptor M1	86.41%	94.23%
CHEMBL5255	O00206	Toll-like receptor 4	86.03%	92.50%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	85.12%	97.33%
CHEMBL1937	Q92769	Histone deacetylase 2	83.58%	94.75%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	83.49%	94.33%
CHEMBL5957	P21589	5'-nucleotidase	82.85%	97.78%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.80%	95.56%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	82.36%	96.00%
CHEMBL5028	O14672	ADAM10	82.03%	97.50%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	81.72%	85.14%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.41%	99.23%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.73%	89.00%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	80.25%	97.14%

Plants that contains it

• Adenium obesum

Cross-Links

• PubChem: 162842675
• LOTUS: LTS0223515
• wikiData: Q104960123