Glycoside
GD133765
Name:
17-{[5-(2,4-dimethoxy-6-methylbenzoyloxy)-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-27-hydroxy-3,6,8,12,14,19,22-heptamethyl-23,25-dioxo-26-oxapentacyclo[22.2.1.0¹,â¶.0¹³,²².0¹â¶,²¹]heptacosa-4,7,11,19,24(27)-pentaene-4-carboxylic acidFormula:
C50H64O14Smiles:
COc1cc(C)c(C(=O)OC2C(C)OC(OC3CC(C)=CC4C3CC(C)C3C(C)=CCCC(C)=CC5(C)C=C(C(=O)O)C(C)CC56OC(=O)C(=C6O)C(=O)C43C)C(O)C2O)c(OC)c1Aglycone:
CC1=CC2(C)C=C(C(=O)O)C(C)CC23OC(=O)C(=C3O)C(=O)C2(C)C3C=C(C)CC(O)C3CC(C)C2C(C)=CCC1.COc1cc(C)c(C(=O)O)c(OC)c1Sugarmoiety:
CC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 14 | RingCount: | 7 |
| HBD: | 4 | FractionCSP3: | 0.6 |
| AlogP: | 7.05 | Num_rotatable_bonds: | 7 |
| MolWt: | 889.05 | Num_heavy_atoms: | 64 |
| TPSA: | 204.58 | NumAromaticRings: | 1 |
Unique Aglycone
AD02489
Formula: C10H12O4
Smiles:
COc1cc(C)c(C(=O)O)c(OC)c1| HBA: | 4 | RingCount: | 1 |
| HBD: | 1 | FractionCSP3: | 0.3 |
| AlogP: | 1.71 | Num_rotatable_bonds: | 3 |
| MolWt: | 196.2 | Num_heavy_atoms: | 14 |
| TPSA: | 55.76 | NumAromaticRings: | 1 |
AD46906
Formula: C34H44O7
Smiles:
CC1=CC2(C)C=C(C(=O)O)C(C)CC23OC(=O)C(=C3O)C(=O)C2(C)C3C=C(C)CC(O)C3CC(C)C2C(C)=CCC1| HBA: | 7 | RingCount: | 5 |
| HBD: | 3 | FractionCSP3: | 0.62 |
| AlogP: | 6.01 | Num_rotatable_bonds: | 1 |
| MolWt: | 564.72 | Num_heavy_atoms: | 41 |
| TPSA: | 121.13 | NumAromaticRings: | 0 |
