GD035080

Name:

5,13-bis(3,4-dihydroxyphenyl)-7-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-yl]-21-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,12,14-trioxapentacyclo[11.7.1.0²,¹¹.0³,⁸.0¹⁵,²⁰]henicosa-2(11),3(8),9,15,17,19-hexaene-6,9,17,19-tetrol

Formula:

C51H46O23

Smiles:

OC[C@@H]1O[C@H](O[C@@H]2[C@@H]3c4c(O)cc(O)cc4O[C@@]2(c2ccc(O)c(O)c2)Oc2cc(O)c4c(c23)O[C@H](c2ccc(O)c(O)c2)[C@H](O)[C@H]4c2c(O)cc(O)c3c2O[C@H](c2ccc(O)c(O)c2)[C@H](O)C3)[C@H](O)[C@H](O)[C@H]1O

Aglycone:

Oc1cc(O)c2c(c1)OC1(c3ccc(O)c(O)c3)Oc3cc(O)c4c(c3C2C1O)OC(c1ccc(O)c(O)c1)C(O)C4c1c(O)cc(O)c2c1OC(c1ccc(O)c(O)c1)C(O)C2

Sugarmoiety:

OCC1OC(O)C(O)C(O)C1O

Other Identifiers

• CHEMBL3409097
• CNP0233011

AD21878

Formula: C45H36O18

Smiles:

Oc1cc(O)c2c(c1)OC1(c3ccc(O)c(O)c3)Oc3cc(O)c4c(c3C2C1O)OC(c1ccc(O)c(O)c1)C(O)C4c1c(O)cc(O)c2c1OC(c1ccc(O)c(O)c1)C(O)C2

HBA:	18	RingCount:	10
HBD:	14	FractionCSP3:	0.2
AlogP:	4.24	Num_rotatable_bonds:	4
MolWt:	864.77	Num_heavy_atoms:	63
TPSA:	320.14	NumAromaticRings:	6