Glycoside
...
GD137139

Name:
4,5-dihydroxy-3-[(3-hydroxy-6-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl)oxy]-6-(hydroxymethyl)oxan-2-yl 10-[(3,5-dihydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-3-{[6-({5-[(6-{[5-({2,6-dimethyl-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]octa-2,7-dienoyl}oxy)-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-2,6-dimethylocta-2,7-dienoyl)oxy]-3,4-dihydroxy-6-methyloxan-2-yl}oxy)-2,6-dimethylocta-2,7-dienoyl]oxy}-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate

Formula:
C119H188O55

Smiles:
C=CC(C)(CCC=C(C)C(=O)OC1C(C)OC(OC(C)(C=C)CCC=C(C)C(=O)OC2C(C)OC(OC(C)(C=C)CCC=C(C)C(=O)OC3CC4(C(=O)OC5OC(CO)C(O)C(O)C5OC5OC(C)C(OC6OCC(O)C(O)C6O)C(OC6OC(CO)C(O)C(O)C6O)C5O)C(O)CC5(C)C(=CCC6C7(C)CCC(OC8OC(COC9OC(C)C(O)C(O)C9O)C(O)C(OC9OC(CO)C(O)C(O)C9O)C8O)C(C)(C)C7CCC65C)C4CC3(C)C)C(O)C2O)C(O)C1O)OC1OC(C)C(O)C(O)C1O

Aglycone:
C=CC(C)(O)CCC=C(C)C(=O)O.C=CC(C)(O)CCC=C(C)C(=O)O.C=CC(C)(O)CCC=C(C)C(=O)OC1CC2(C(=O)O)C(O)CC3(C)C(=CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C2CC1(C)C

Sugarmoiety:
CC1OC(O)C(O)C(O)C1O.CC1OC(O)C(O)C(O)C1O.CC1OC(O)C(O)C(O)C1O.CC1OC(OC2C(O)OC(CO)C(O)C2O)C(O)C(OC2OC(CO)C(O)C(O)C2O)C1OC1OCC(O)C(O)C1O.CC1OC(OCC2OC(O)C(O)C(OC3OC(CO)C(O)C(O)C3O)C2O)C(O)C(O)C1O

Other Identifiers

Properties
HBA: 55 RingCount: 15
HBD: 28 FractionCSP3: 0.85
AlogP: -4.73 Num_rotatable_bonds: 42
MolWt: 2498.76 Num_heavy_atoms: 174
TPSA: 847.01 NumAromaticRings: 0

Unique Aglycone
AD01642
Formula: C10H16O3

Smiles:
C=CC(C)(O)CCC=C(C)C(=O)O
HBA: 3 RingCount: 0
HBD: 2 FractionCSP3: 0.5
AlogP: 1.73 Num_rotatable_bonds: 5
MolWt: 184.23 Num_heavy_atoms: 13
TPSA: 57.53 NumAromaticRings: 0
AD01643
Formula: C40H62O7

Smiles:
C=CC(C)(O)CCC=C(C)C(=O)OC1CC2(C(=O)O)C(O)CC3(C)C(=CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C2CC1(C)C
HBA: 7 RingCount: 5
HBD: 4 FractionCSP3: 0.8
AlogP: 7.39 Num_rotatable_bonds: 7
MolWt: 654.93 Num_heavy_atoms: 47
TPSA: 124.29 NumAromaticRings: 0

Sugarmoiety
SD08137

CC1OC(O)C(O)C(O)C1O.CC1OC(O)C(O)C(O)C1O.CC1OC(O)C(O)C(O)C1O.CC1OC(OC2C(O)OC(CO)C(O)C2O)C(O)C(OC2OC(CO)C(O)C(O)C2O)C1OC1OCC(O)C(O)C1O.CC1OC(OCC2OC(O)C(O)C(OC3OC(CO)C(O)C(O)C3O)C2O)C(O)C(O)C1O