Glycoside
...
GD010044

Name:
None

Formula:
C52H76O14N2S

Smiles:
CCC(C)[C@@H]1O[C@@]2(C=C[C@H]1C)C[C@@H]1C[C@H](CC=C(C)[C@H](O[C@@H]3C[C@H](OC)[C@H](O[C@@H]4C[C@H](OC)[C@](O)(CSc5ncc[nH]5)[C@H](C)O4)[C@H](C)O3)[C@H](C)C=CC=C3CO[C@@H]4[C@H](O)C(C)=C[C@H](C(=O)O1)[C@]34O)O2

Aglycone:
CCC(C)C1OC2(C=CC1C)CC1CC(CC=C(C)C(O)C(C)C=CC=C3COC4C(O)C(C)=CC(C(=O)O1)C34O)O2.CSc1ncc[nH]1

Sugarmoiety:
COC1CC(O)OC(C)C1OC1CC(OC)C(O)(O)C(C)O1

Other Identifiers

Properties
HBA: 16 RingCount: 8
HBD: 4 FractionCSP3: 0.73
AlogP: 6.26 Num_rotatable_bonds: 11
MolWt: 985.25 Num_heavy_atoms: 69
TPSA: 198.74 NumAromaticRings: 1

Unique Aglycone
AD00521
Formula: C34H48O8

Smiles:
CCC(C)C1OC2(C=CC1C)CC1CC(CC=C(C)C(O)C(C)C=CC=C3COC4C(O)C(C)=CC(C(=O)O1)C34O)O2
HBA: 8 RingCount: 5
HBD: 3 FractionCSP3: 0.68
AlogP: 4.31 Num_rotatable_bonds: 2
MolWt: 584.75 Num_heavy_atoms: 42
TPSA: 114.68 NumAromaticRings: 0
AD07804
Formula: C4H6N2S

Smiles:
CSc1ncc[nH]1
HBA: 2 RingCount: 1
HBD: 1 FractionCSP3: 0.25
AlogP: 1.13 Num_rotatable_bonds: 1
MolWt: 114.17 Num_heavy_atoms: 7
TPSA: 28.68 NumAromaticRings: 1

Sugarmoiety
SD00395

COC1CC(O)OC(C)C1OC1CC(OC)C(O)(O)C(C)O1