7CA

5,7-DIHYDROXY-2-(4-METHOXYPHENYL)-8-(3-METHYLBUTYL)-4-OXO-4H-CHROMEN-3-YL 6-DEOXY-ALPHA-L-MANNOPYRANOSIDE

Created:	2006-05-26
Last modified:	2021-03-01

Find Related PDB Entry
1 entries where 7CA is found as a standalone ligand

Find related ligands:

Similar Ligands (Stereospecific) Similar Ligands (including Stereoisomers) Similar Ligands (Quick Screen) Similar Ligands (Substructure Stereospecific) Similar Ligands (Substructure including Stereoisomers)

Chemical Details
Formal Charge	0
Atom Count	69
Chiral Atom Count	5
Bond Count	72
Aromatic Bond Count	18

2D diagram of 7CA

Toggle Hydrogen Toggle Labels

Chemical Component Summary
Name	5,7-DIHYDROXY-2-(4-METHOXYPHENYL)-8-(3-METHYLBUTYL)-4-OXO-4H-CHROMEN-3-YL 6-DEOXY-ALPHA-L-MANNOPYRANOSIDE
Synonyms	ICARISID II
Systematic Name (OpenEye OEToolkits)	5,7-dihydroxy-2-(4-methoxyphenyl)-8-(3-methylbutyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-oxan-2-yl]oxy-chromen-4-one
Formula	C₂₇ H₃₂ O₁₀
Molecular Weight	516.537
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C2C(OC1OC(C(O)C(O)C1O)C)=C(Oc3c(c(O)cc(O)c23)CCC(C)C)c4ccc(OC)cc4
SMILES	CACTVS	3.341	COc1ccc(cc1)C2=C(O[CH]3O[CH](C)[CH](O)[CH](O)[CH]3O)C(=O)c4c(O)cc(O)c(CCC(C)C)c4O2
SMILES	OpenEye OEToolkits	1.5.0	CC1C(C(C(C(O1)OC2=C(Oc3c(c(cc(c3C2=O)O)O)CCC(C)C)c4ccc(cc4)OC)O)O)O
Canonical SMILES	CACTVS	3.341	COc1ccc(cc1)C2=C(O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)C(=O)c4c(O)cc(O)c(CCC(C)C)c4O2
Canonical SMILES	OpenEye OEToolkits	1.5.0	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(Oc3c(c(cc(c3C2=O)O)O)CCC(C)C)c4ccc(cc4)OC)O)O)O
InChI	InChI	1.03	InChI=1S/C27H32O10/c1-12(2)5-10-16-17(28)11-18(29)19-21(31)26(37-27-23(33)22(32)20(30)13(3)35-27)24(36-25(16)19)14-6-8-15(34-4)9-7-14/h6-9,11-13,20,22-23,27-30,32-33H,5,10H2,1-4H3/t13-,20-,22+,23+,27-/m0/s1
InChIKey	InChI	1.03	PFVZUXQCELCLBL-LVKFHIPRSA-N

Related Resource References

Resource Name	Reference
PubChem	6852214

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.