GD136083

Name:

6-(2-{3,5-dihydroxy-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl}-2-hydroxy-1-(4-hydroxyphenyl)ethyl)-2-[3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]-3,9,17-tris(4-hydroxyphenyl)-8-oxapentacyclo[8.7.2.0⁴,¹⁸.0⁷,¹⁹.0¹¹,¹⁶]nonadeca-4(18),5,7(19),11(16),12,14-hexaene-5,13,15-triol

Formula:

C76H64O21

Smiles:

OCC1OC(c2c(O)cc(O)cc2C(O)C(c2ccc(O)cc2)c2c(O)c3c4c5c2OC(c2ccc(O)cc2)C5c2cc(O)cc(O)c2C(c2ccc(O)cc2)C4C(c2cc(O)cc4c2C(c2cc(O)cc(O)c2)C(c2ccc(O)cc2)O4)C3c2ccc(O)cc2)C(O)C(O)C1O

Aglycone:

Oc1ccc(C2Oc3cc(O)cc(C4C(c5ccc(O)cc5)c5c(O)c(C(c6ccc(O)cc6)C(O)c6cc(O)cc(O)c6)c6c7c5C4C(c4ccc(O)cc4)c4c(O)cc(O)cc4C7C(c4ccc(O)cc4)O6)c3C2c2cc(O)cc(O)c2)cc1

Sugarmoiety:

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

Other Identifiers

• CNP0188409

AD55010

Formula: C70H54O16

Smiles:

Oc1ccc(C2Oc3cc(O)cc(C4C(c5ccc(O)cc5)c5c(O)c(C(c6ccc(O)cc6)C(O)c6cc(O)cc(O)c6)c6c7c5C4C(c4ccc(O)cc4)c4c(O)cc(O)cc4C7C(c4ccc(O)cc4)O6)c3C2c2cc(O)cc(O)c2)cc1

HBA:	16	RingCount:	14
HBD:	14	FractionCSP3:	0.14
AlogP:	12.41	Num_rotatable_bonds:	10
MolWt:	1151.19	Num_heavy_atoms:	86
TPSA:	301.68	NumAromaticRings:	10