3-[(1R,4S,6S,9S,10R,13R,14R)-6-[(2R,4S,5R,6R)-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,9,10,13-tetramethyl-17-oxo-14-tetracyclo[11.3.1.01,10.04,9]heptadecanyl]-2H-furan-5-one

Details

• Internal ID: 0cd68577-2593-4563-81ff-3079c5e93c03
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > O-glycosyl compounds
• IUPAC Name: 3-[(1R,4S,6S,9S,10R,13R,14R)-6-[(2R,4S,5R,6R)-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,9,10,13-tetramethyl-17-oxo-14-tetracyclo[11.3.1.01,10.04,9]heptadecanyl]-2H-furan-5-one
• SMILES (Canonical): CC1C(C(CC(O1)OC2CCC3(C(C2)(CCC45C3(CCC(C4=O)(C(CC5)C6=CC(=O)OC6)C)C)C)C)OC)OC7C(C(C(C(O7)CO)O)O)O
• SMILES (Isomeric): C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2CC[C@]3([C@](C2)(CC[C@]45[C@@]3(CC[C@@](C4=O)([C@H](CC5)C6=CC(=O)OC6)C)C)C)C)OC)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O
• InChI: InChI=1S/C38H58O12/c1-20-31(50-32-30(43)29(42)28(41)25(18-39)49-32)24(45-6)16-27(47-20)48-22-7-9-36(4)34(2,17-22)11-14-38-10-8-23(21-15-26(40)46-19-21)35(3,33(38)44)12-13-37(36,38)5/h15,20,22-25,27-32,39,41-43H,7-14,16-19H2,1-6H3/t20-,22+,23-,24+,25-,27+,28-,29+,30-,31-,32+,34+,35-,36+,37-,38+/m1/s1
• InChI Key: ZZIDQAPRFSPBLH-JKWQRTELSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₈H₅₈O₁₂
• Molecular Weight: 706.90 g/mol
• Exact Mass: 706.39282728 g/mol
• Topological Polar Surface Area (TPSA): 170.00 Ų
• XlogP: 2.80

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	98.60%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	97.92%	85.14%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.85%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	96.46%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	96.43%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	93.72%	100.00%
CHEMBL1937	Q92769	Histone deacetylase 2	91.70%	94.75%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.05%	86.33%
CHEMBL226	P30542	Adenosine A1 receptor	89.05%	95.93%
CHEMBL241	Q14432	Phosphodiesterase 3A	88.20%	92.94%
CHEMBL2581	P07339	Cathepsin D	87.92%	98.95%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	86.61%	94.00%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	86.30%	97.33%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.17%	95.89%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	85.39%	96.00%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	84.81%	96.77%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.11%	95.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.92%	99.23%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	82.66%	97.14%
CHEMBL253	P34972	Cannabinoid CB2 receptor	82.22%	97.25%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	81.21%	94.33%
CHEMBL3714130	P46095	G-protein coupled receptor 6	81.15%	97.36%

Plants that contains it

• Periploca sepium

Cross-Links

• PubChem: 162977574
• LOTUS: LTS0168893
• wikiData: Q105386825