GD158318

Name:

4,5,6-trihydroxy-2-[(3,4,5-trihydroxybenzoyloxy)methyl]oxan-3-yl 2-[(35-{6-[({3,4,5,14,19,20,21-heptahydroxy-8,17-dioxo-12-[(3,4,5-trihydroxybenzoyloxy)methyl]-9,13,16-trioxatetracyclo[16.3.1.0²,⁷.0¹⁰,¹⁵]docosa-1(22),2,4,6,18,20-hexaen-11-yl}oxy)carbonyl]-2,3,4-trihydroxyphenoxy}-3,4,5,16,17,18,21,22,36,37-decahydroxy-8,13,25,33-tetraoxo-28-(3,4,5-trihydroxybenzoyloxy)-9,12,26,29,32-pentaoxaheptacyclo[32.3.1.1²⁰,²⁴.0²,⁷.0¹⁰,³⁰.0¹¹,²⁷.0¹⁴,¹⁹]nonatriaconta-1(38),2(7),3,5,14(19),15,17,20(39),21,23,34,36-dodecaen-23-yl)oxy]-3,4,5-trihydroxybenzoate

Formula:

C95H70O62

Smiles:

O=C(OCC1OC(O)C(O)C(O)C1OC(=O)c1cc(O)c(O)c(O)c1Oc1c2cc(c(O)c1O)-c1c(cc(O)c(O)c1O)C(=O)OC1C3OC(=O)c4cc(O)c(O)c(O)c4-c4cc(c(Oc5c(C(=O)OC6C(COC(=O)c7cc(O)c(O)c(O)c7)OC(O)C7OC(=O)c8cc(c(O)c(O)c8O)-c8c(cc(O)c(O)c8O)C(=O)OC76)cc(O)c(O)c5O)c(O)c4O)C(=O)OCC3OC(OC(=O)c3cc(O)c(O)c(O)c3)C1OC2=O)c1cc(O)c(O)c(O)c1

Aglycone:

COC(=O)c1cc(O)c(O)c(O)c1.O=C(OCC1OC(O)C2OC(=O)c3cc(c(O)c(O)c3O)-c3c(cc(O)c(O)c3O)C(=O)OC2C1OC(=O)c1cc(O)c(O)c(O)c1Oc1c2cc(c(O)c1O)-c1c(cc(O)c(O)c1O)C(=O)OC1C(COC2=O)OC(OC(=O)c2cc(O)c(O)c(O)c2)C2OC(=O)c3cc(c(O)c(O)c3Oc3c(C(=O)O)cc(O)c(O)c3O)-c3c(cc(O)c(O)c3O)C(=O)OC12)c1cc(O)c(O)c(O)c1

Sugarmoiety:

OC1OC(O)C(O)C(O)C1O

Other Identifiers

• CNP0298367

AD00121

Formula: C8H8O5

Smiles:

COC(=O)c1cc(O)c(O)c(O)c1

HBA:	5	RingCount:	1
HBD:	3	FractionCSP3:	0.12
AlogP:	0.59	Num_rotatable_bonds:	1
MolWt:	184.15	Num_heavy_atoms:	13
TPSA:	86.99	NumAromaticRings:	1

AD62503

Formula: C82H56O53

Smiles:

O=C(OCC1OC(O)C2OC(=O)c3cc(c(O)c(O)c3O)-c3c(cc(O)c(O)c3O)C(=O)OC2C1OC(=O)c1cc(O)c(O)c(O)c1Oc1c2cc(c(O)c1O)-c1c(cc(O)c(O)c1O)C(=O)OC1C(COC2=O)OC(OC(=O)c2cc(O)c(O)c(O)c2)C2OC(=O)c3cc(c(O)c(O)c3Oc3c(C(=O)O)cc(O)c(O)c3O)-c3c(cc(O)c(O)c3O)C(=O)OC12)c1cc(O)c(O)c(O)c1

HBA:	53	RingCount:	15
HBD:	30	FractionCSP3:	0.15
AlogP:	3.63	Num_rotatable_bonds:	12
MolWt:	1889.3	Num_heavy_atoms:	135
TPSA:	897.59	NumAromaticRings:	10