3-[3-[3,4-dihydroxy-6-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6b-hydroxy-11b-methyl-10-methylidene-1,2,3,4,4a,5,6,6a,7,8,9,10a,11,11a-tetradecahydrobenzo[a]fluoren-9-yl]-2H-furan-5-one

Details

• Internal ID: b9795c33-d5ea-497f-be8f-e82bbf0cd87b
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > O-glycosyl compounds
• IUPAC Name: 3-[3-[3,4-dihydroxy-6-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6b-hydroxy-11b-methyl-10-methylidene-1,2,3,4,4a,5,6,6a,7,8,9,10a,11,11a-tetradecahydrobenzo[a]fluoren-9-yl]-2H-furan-5-one
• SMILES (Canonical): CC1C(C(C(C(O1)OC2CCC3(C(C2)CCC4C3CC5C4(CCC(C5=C)C6=CC(=O)OC6)O)C)O)O)OC7C(C(C(C(O7)CO)O)O)O
• SMILES (Isomeric): CC1C(C(C(C(O1)OC2CCC3(C(C2)CCC4C3CC5C4(CCC(C5=C)C6=CC(=O)OC6)O)C)O)O)OC7C(C(C(C(O7)CO)O)O)O
• InChI: InChI=1S/C35H52O13/c1-15-20(17-10-25(37)44-14-17)7-9-35(43)21-5-4-18-11-19(6-8-34(18,3)23(21)12-22(15)35)46-32-30(42)28(40)31(16(2)45-32)48-33-29(41)27(39)26(38)24(13-36)47-33/h10,16,18-24,26-33,36,38-43H,1,4-9,11-14H2,2-3H3
• InChI Key: AVQIOQOPCGELEP-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₅H₅₂O₁₃
• Molecular Weight: 680.80 g/mol
• Exact Mass: 680.34079171 g/mol
• Topological Polar Surface Area (TPSA): 205.00 Ų
• XlogP: -0.20

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	98.63%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.65%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	94.58%	100.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.57%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.29%	94.45%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	91.03%	96.21%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	90.62%	96.77%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.03%	95.56%
CHEMBL1937	Q92769	Histone deacetylase 2	88.43%	94.75%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.49%	86.33%
CHEMBL2581	P07339	Cathepsin D	87.16%	98.95%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	87.16%	94.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.30%	95.89%
CHEMBL226	P30542	Adenosine A1 receptor	85.58%	95.93%
CHEMBL3714130	P46095	G-protein coupled receptor 6	85.05%	97.36%
CHEMBL253	P34972	Cannabinoid CB2 receptor	84.61%	97.25%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.15%	89.00%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	82.49%	96.00%
CHEMBL1871	P10275	Androgen Receptor	82.18%	96.43%
CHEMBL241	Q14432	Phosphodiesterase 3A	82.06%	92.94%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	80.92%	95.89%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	80.18%	85.14%

Plants that contains it

• Thevetia ahouai

Cross-Links

• PubChem: 85270625
• LOTUS: LTS0048204
• wikiData: Q104919728