[(2R,3S,4R,5R,6R)-3-hydroxy-2-[4-hydroxy-3-[[4-hydroxy-3-(3-methylbut-2-enyl)benzoyl]amino]-8-methyl-2-oxochromen-7-yl]oxy-5-methoxy-6-methyloxan-4-yl] carbamate

Details

• Internal ID: 69cd0363-74b8-48a1-8799-9256b8f1bca0
• Taxonomy: Phenylpropanoids and polyketides > Coumarins and derivatives > Coumarin glycosides
• IUPAC Name: [(2R,3S,4R,5R,6R)-3-hydroxy-2-[4-hydroxy-3-[[4-hydroxy-3-(3-methylbut-2-enyl)benzoyl]amino]-8-methyl-2-oxochromen-7-yl]oxy-5-methoxy-6-methyloxan-4-yl] carbamate
• SMILES (Canonical): CC1C(C(C(C(O1)OC2=C(C3=C(C=C2)C(=C(C(=O)O3)NC(=O)C4=CC(=C(C=C4)O)CC=C(C)C)O)C)O)OC(=O)N)OC
• SMILES (Isomeric): C[C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)OC2=C(C3=C(C=C2)C(=C(C(=O)O3)NC(=O)C4=CC(=C(C=C4)O)CC=C(C)C)O)C)O)OC(=O)N)OC
• InChI: InChI=1S/C30H34N2O11/c1-13(2)6-7-16-12-17(8-10-19(16)33)27(36)32-21-22(34)18-9-11-20(14(3)24(18)42-28(21)37)41-29-23(35)26(43-30(31)38)25(39-5)15(4)40-29/h6,8-12,15,23,25-26,29,33-35H,7H2,1-5H3,(H2,31,38)(H,32,36)/t15-,23+,25-,26-,29-/m1/s1
• InChI Key: ZYFOUWFPBOFFGB-KUFHLPEQSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₃₄N₂O₁₁
• Molecular Weight: 598.60 g/mol
• Exact Mass: 598.21625990 g/mol
• Topological Polar Surface Area (TPSA): 196.00 Ų
• XlogP: 3.10

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
CHEMBL1951	P21397	Monoamine oxidase A	99.74%	91.49%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.49%	91.11%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	96.96%	89.34%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.94%	99.17%
CHEMBL1806	P11388	DNA topoisomerase II alpha	92.93%	89.00%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	92.45%	91.07%
CHEMBL3401	O75469	Pregnane X receptor	92.31%	94.73%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.17%	86.33%
CHEMBL1255126	O15151	Protein Mdm4	91.59%	90.20%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	91.56%	96.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.14%	95.56%
CHEMBL5608	Q16288	NT-3 growth factor receptor	91.04%	95.89%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	90.72%	96.21%
CHEMBL2096618	P11274	Bcr/Abl fusion protein	90.57%	85.83%
CHEMBL3714130	P46095	G-protein coupled receptor 6	89.21%	97.36%
CHEMBL3230	O95977	Sphingosine 1-phosphate receptor Edg-6	88.60%	94.01%
CHEMBL340	P08684	Cytochrome P450 3A4	88.44%	91.19%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	88.34%	94.00%
CHEMBL3194	P02766	Transthyretin	88.18%	90.71%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	86.95%	94.42%
CHEMBL4530	P00488	Coagulation factor XIII	86.67%	96.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.34%	99.23%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	85.37%	89.62%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	85.08%	94.33%
CHEMBL4208	P20618	Proteasome component C5	85.02%	90.00%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	84.12%	97.21%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	83.57%	90.71%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	81.53%	96.90%
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	81.51%	83.57%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.85%	100.00%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	80.02%	96.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.02%	94.45%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 54694242
• LOTUS: LTS0044003
• wikiData: Q77421911