GD131036

Name:

2,5-dihydroxy-6-(hydroxymethyl)-4-(3,4,5-trihydroxybenzoyloxy)oxan-3-yl 2-{[4,5,6,12,20,21,22,30,31,32,38,47,48,51,52,59,60-heptadecahydroxy-9,17,35,43,55,61-hexaoxo-58,64-bis(3,4,5-trihydroxybenzoyloxy)-2,10,13,16,28,36,39,42,56,62-decaoxaundecacyclo[35.15.6.3¹⁴,²⁵.2²⁴,²⁷.1¹¹,¹⁵.0³,⁸.0¹⁸,²³.0²⁹,³⁴.0⁴⁰,⁵⁷.0⁴⁴,⁴⁹.0⁵⁰,⁵⁴]tetrahexaconta-1(52),3(8),4,6,18,20,22,24(60),25,27(59),29(34),30,32,44,46,48,50,53-octadecaen-46-yl]oxy}-3,4,5-trihydroxybenzoate

Formula:

C88H66O58

Smiles:

O=C(OC1C(O)C(CO)OC(O)C1OC(=O)c1cc(O)c(O)c(O)c1Oc1cc2c(c(O)c1O)-c1c3cc(c(O)c1O)Oc1c(cc(O)c(O)c1O)C(=O)OC1C(O)OC4COC(=O)c5cc(c(O)c(O)c5-c5c(cc(O)c(O)c5O)C(=O)OC4C1OC(=O)c1cc(O)c(O)c(O)c1)Oc1c(cc(O)c(O)c1O)C(=O)OC1C(O)OC(COC2=O)C(OC3=O)C1OC(=O)c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1

Aglycone:

O=C(O)c1cc(O)c(O)c(O)c1.O=C(OC1C2OC(=O)c3cc(O)c(O)c(O)c3Oc3cc4c(c(O)c3O)-c3c(cc(Oc5c(C(=O)O)cc(O)c(O)c5O)c(O)c3O)C(=O)OCC3OC(O)C(OC(=O)c5cc(O)c(O)c(O)c5Oc5cc6c(c(O)c5O)-c5c(cc(O)c(O)c5O)C(=O)OC1C(COC6=O)OC2O)C(OC(=O)c1cc(O)c(O)c(O)c1)C3OC4=O)c1cc(O)c(O)c(O)c1

Sugarmoiety:

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

Other Identifiers

• CNP0184122

AD00518

Formula: C7H6O5

Smiles:

O=C(O)c1cc(O)c(O)c(O)c1

HBA:	5	RingCount:	1
HBD:	4	FractionCSP3:	0.0
AlogP:	0.5	Num_rotatable_bonds:	1
MolWt:	170.12	Num_heavy_atoms:	12
TPSA:	97.99	NumAromaticRings:	1

AD53100

Formula: C75H52O49

Smiles:

O=C(OC1C2OC(=O)c3cc(O)c(O)c(O)c3Oc3cc4c(c(O)c3O)-c3c(cc(Oc5c(C(=O)O)cc(O)c(O)c5O)c(O)c3O)C(=O)OCC3OC(O)C(OC(=O)c5cc(O)c(O)c(O)c5Oc5cc6c(c(O)c5O)-c5c(cc(O)c(O)c5O)C(=O)OC1C(COC6=O)OC2O)C(OC(=O)c1cc(O)c(O)c(O)c1)C3OC4=O)c1cc(O)c(O)c(O)c1

HBA:	49	RingCount:	15
HBD:	27	FractionCSP3:	0.16
AlogP:	3.07	Num_rotatable_bonds:	7
MolWt:	1737.19	Num_heavy_atoms:	124
TPSA:	819.83	NumAromaticRings:	9