Glycoside
...
GD015455

Name:
8a-[({3-[(4-{[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-5-({3,5-dihydroxy-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)-3-hydroxy-6-methyloxan-2-yl)oxy]-4-hydroxy-5-{[3-(4-methoxyphenyl)prop-2-enoyl]oxy}-6-methyloxan-2-yl}oxy)carbonyl]-2-hydroxy-4,6a,6b,11,11,14b-hexamethyl-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicene-4-carboxylic acid

Formula:
C73H108O33

Smiles:
COc1ccc(C=CC(=O)O[C@H]2[C@H](C)O[C@@H](OC(=O)[C@@]34CCC(C)(C)C[C@H]3C3=CC[C@@H]5[C@]6(C)C[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7O)[C@@](C)(C(=O)O)[C@H]6CC[C@@]5(C)[C@@]3(C)CC4)[C@@H](O[C@@H]3O[C@H](C)[C@H](O[C@@H]4OC[C@H](O)[C@H](O[C@@H]5OC[C@H](O)[C@H](O)[C@H]5O)[C@H]4O)[C@H](O[C@@H]4OC[C@](O)(CO)[C@H]4O)[C@H]3O)[C@H]2O)cc1

Aglycone:
CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(C(=O)O)C5CCC43C)C2C1.COc1ccc(C=CC(=O)O)cc1

Sugarmoiety:
CC1OC(O)C(OC2OC(C)C(OC3OCC(O)C(OC4OCC(O)C(O)C4O)C3O)C(OC3OCC(O)(CO)C3O)C2O)C(O)C1O.OCC1OC(O)C(O)C(O)C1O

Other Identifiers

Properties
HBA: 33 RingCount: 12
HBD: 16 FractionCSP3: 0.82
AlogP: -2.1 Num_rotatable_bonds: 19
MolWt: 1513.63 Num_heavy_atoms: 106
TPSA: 504.11 NumAromaticRings: 1

Unique Aglycone
AD00250
Formula: C30H46O6

Smiles:
CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(C(=O)O)C5CCC43C)C2C1
HBA: 6 RingCount: 5
HBD: 4 FractionCSP3: 0.87
AlogP: 5.27 Num_rotatable_bonds: 2
MolWt: 502.69 Num_heavy_atoms: 36
TPSA: 115.06 NumAromaticRings: 0
AD02513
Formula: C10H10O3

Smiles:
COc1ccc(C=CC(=O)O)cc1
HBA: 3 RingCount: 1
HBD: 1 FractionCSP3: 0.1
AlogP: 1.79 Num_rotatable_bonds: 3
MolWt: 178.19 Num_heavy_atoms: 13
TPSA: 46.53 NumAromaticRings: 1

Sugarmoiety
SD02002

CC1OC(O)C(OC2OC(C)C(OC3OCC(O)C(OC4OCC(O)C(O)C4O)C3O)C(OC3OCC(O)(CO)C3O)C2O)C(O)C1O.OCC1OC(O)C(O)C(O)C1O