Glycoside
GD126450
Name:
10-[(3-{[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-5-hydroxy-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-16-{6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-2H-1,3-benzodioxol-5-yl}-3,5,13-trioxatetracyclo[7.7.0.0²,â¶.0¹¹,¹âµ]hexadeca-1(16),2(6),7,9,11(15)-pentaen-14-oneFormula:
C48H58O29Smiles:
CC1OC(Oc2cc3c(cc2-c2c4c(c(OC5OC(COC6OCC(O)C(O)C6O)C(O)C(OC6OC(C)C(O)C(O)C6O)C5OC5OCC(O)(CO)C5O)c5ccc6c(c25)OCO6)COC4=O)OCO3)C(O)C(O)C1OAglycone:
O=C1OCc2c1c(-c1cc3c(cc1O)OCO3)c1c3c(ccc1c2O)OCO3Sugarmoiety:
CC1OC(O)C(O)C(O)C1O.CC1OC(OC2C(O)C(COC3OCC(O)C(O)C3O)OC(O)C2OC2OCC(O)(CO)C2O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 29 | RingCount: | 11 |
| HBD: | 13 | FractionCSP3: | 0.65 |
| AlogP: | -5.2 | Num_rotatable_bonds: | 13 |
| MolWt: | 1098.96 | Num_heavy_atoms: | 77 |
| TPSA: | 418.51 | NumAromaticRings: | 3 |
Unique Aglycone
AD50805
Formula: C20H12O8
Smiles:
O=C1OCc2c1c(-c1cc3c(cc1O)OCO3)c1c3c(ccc1c2O)OCO3| HBA: | 8 | RingCount: | 6 |
| HBD: | 2 | FractionCSP3: | 0.15 |
| AlogP: | 3.05 | Num_rotatable_bonds: | 1 |
| MolWt: | 380.31 | Num_heavy_atoms: | 28 |
| TPSA: | 103.68 | NumAromaticRings: | 3 |
Sugarmoiety
SD06627
CC1OC(O)C(O)C(O)C1O.CC1OC(OC2C(O)C(COC3OCC(O)C(O)C3O)OC(O)C2OC2OCC(O)(CO)C2O)C(O)C(O)C1O