Glycoside
GD128135
Name:
4-({[6-({[2,3-dihydroxy-5-(hydroxymethyl)-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]cyclohexyl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}carbonyl)-2,6a,6b,9,9,12a-hexamethyl-10-[(3,4,5-trihydroxyoxan-2-yl)oxy]-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-2-carboxylic acidFormula:
C54H86O22Smiles:
CC1OC(OC2C(CO)CC(OCC3OC(OC(=O)C4CC(C)(C(=O)O)CC5C6=CCC7C8(C)CCC(OC9OCC(O)C(O)C9O)C(C)(C)C8CCC7(C)C6(C)CCC45)C(O)C(O)C3O)C(O)C2O)C(O)C(O)C1OAglycone:
CC1(C(=O)O)CC(C(=O)O)C2CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C2C1.COC1CC(CO)C(O)C(O)C1OSugarmoiety:
CC1OC(O)C(O)C(O)C1O.OC1COC(O)C(O)C1O.OC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 22 | RingCount: | 9 |
| HBD: | 13 | FractionCSP3: | 0.93 |
| AlogP: | -0.78 | Num_rotatable_bonds: | 11 |
| MolWt: | 1087.26 | Num_heavy_atoms: | 76 |
| TPSA: | 361.74 | NumAromaticRings: | 0 |
Unique Aglycone
AD47730
Formula: C8H16O5
Smiles:
COC1CC(CO)C(O)C(O)C1O| HBA: | 5 | RingCount: | 1 |
| HBD: | 4 | FractionCSP3: | 1.0 |
| AlogP: | -1.9 | Num_rotatable_bonds: | 2 |
| MolWt: | 192.21 | Num_heavy_atoms: | 13 |
| TPSA: | 90.15 | NumAromaticRings: | 0 |
AD51905
Formula: C30H46O5
Smiles:
CC1(C(=O)O)CC(C(=O)O)C2CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C2C1| HBA: | 5 | RingCount: | 5 |
| HBD: | 3 | FractionCSP3: | 0.87 |
| AlogP: | 6.15 | Num_rotatable_bonds: | 2 |
| MolWt: | 486.69 | Num_heavy_atoms: | 35 |
| TPSA: | 94.83 | NumAromaticRings: | 0 |
