3-[5-[3,4-dihydroxy-6-methyl-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-10,13-dimethyl-17-[6-methyl-3-oxo-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptan-2-ylidene]-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-16-one

Details

• Internal ID: 57e900e7-ff06-4d68-b42e-ef109c4d62b8
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides
• IUPAC Name: 3-[5-[3,4-dihydroxy-6-methyl-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-10,13-dimethyl-17-[6-methyl-3-oxo-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptan-2-ylidene]-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-16-one
• SMILES (Canonical): CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC3C(OC(C(C3O)OC4C(C(C(C(O4)C)O)O)O)OC5CCC6(C7CCC8(C(C7CC=C6C5)CC(=O)C8=C(C)C(=O)CCC(C)COC9C(C(C(C(O9)CO)O)O)O)C)C)CO)C)O)O)O
• SMILES (Isomeric): CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC3C(OC(C(C3O)OC4C(C(C(C(O4)C)O)O)O)OC5CCC6(C7CCC8(C(C7CC=C6C5)CC(=O)C8=C(C)C(=O)CCC(C)COC9C(C(C(C(O9)CO)O)O)O)C)C)CO)C)O)O)O
• InChI: InChI=1S/C57H90O26/c1-21(20-74-51-43(69)41(67)38(64)33(18-58)79-51)8-11-31(60)22(2)35-32(61)17-30-28-10-9-26-16-27(12-14-56(26,6)29(28)13-15-57(30,35)7)78-55-50(83-53-45(71)40(66)37(63)24(4)76-53)47(73)49(34(19-59)80-55)82-54-46(72)42(68)48(25(5)77-54)81-52-44(70)39(65)36(62)23(3)75-52/h9,21,23-25,27-30,33-34,36-55,58-59,62-73H,8,10-20H2,1-7H3
• InChI Key: JUISACYFFZQDOB-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₇H₉₀O₂₆
• Molecular Weight: 1191.30 g/mol
• Exact Mass: 1190.57203297 g/mol
• Topological Polar Surface Area (TPSA): 410.00 Ų
• XlogP: -3.20

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	99.36%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.85%	96.09%
CHEMBL2581	P07339	Cathepsin D	97.05%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	95.23%	97.25%
CHEMBL1806	P11388	DNA topoisomerase II alpha	92.97%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.58%	86.33%
CHEMBL1994	P08235	Mineralocorticoid receptor	91.14%	100.00%
CHEMBL3359	P21462	Formyl peptide receptor 1	90.43%	93.56%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	89.47%	95.89%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	89.16%	91.24%
CHEMBL5255	O00206	Toll-like receptor 4	89.07%	92.50%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	88.87%	93.04%
CHEMBL3714130	P46095	G-protein coupled receptor 6	86.97%	97.36%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.86%	97.09%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	86.41%	89.05%
CHEMBL1937	Q92769	Histone deacetylase 2	86.16%	94.75%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.45%	95.56%
CHEMBL226	P30542	Adenosine A1 receptor	85.25%	95.93%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.94%	95.89%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.38%	94.45%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.61%	99.17%
CHEMBL5103	Q969S8	Histone deacetylase 10	82.61%	90.08%
CHEMBL4227	P25090	Lipoxin A4 receptor	82.54%	100.00%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	82.28%	96.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	81.56%	90.71%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.46%	99.23%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	80.60%	96.90%
CHEMBL2842	P42345	Serine/threonine-protein kinase mTOR	80.55%	92.78%
CHEMBL340	P08684	Cytochrome P450 3A4	80.54%	91.19%

Plants that contains it

• Paris polyphylla

Cross-Links

• PubChem: 162949334
• LOTUS: LTS0166030
• wikiData: Q105135252