Glycoside
GD134985
Name:
17-{[3,4-dihydroxy-5-(4-hydroxy-2-methoxy-6-methylbenzoyloxy)-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:
C49H62O14Smiles:
COc1cc(O)cc(C)c1C(=O)OC1C(C)OC(OC2CC(C)=CC3C2CC(C)C2C(C)=CCCC(C)=CC4(C)C=C(C(=O)O)C(C)CC45OC(=O)C(=C5O)C(=O)C32C)C(O)C1OAglycone:
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(O)cc(C)c1C(=O)OSugarmoiety:
CC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 14 | RingCount: | 7 |
| HBD: | 5 | FractionCSP3: | 0.59 |
| AlogP: | 6.75 | Num_rotatable_bonds: | 6 |
| MolWt: | 875.02 | Num_heavy_atoms: | 63 |
| TPSA: | 215.58 | NumAromaticRings: | 1 |
Unique Aglycone
AD08265
Formula: C9H10O4
Smiles:
COc1cc(O)cc(C)c1C(=O)O| HBA: | 4 | RingCount: | 1 |
| HBD: | 2 | FractionCSP3: | 0.22 |
| AlogP: | 1.41 | Num_rotatable_bonds: | 2 |
| MolWt: | 182.17 | Num_heavy_atoms: | 13 |
| TPSA: | 66.76 | 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 |
