Glycoside
GD113239
Name:
28-hydroxy-17-{[4-hydroxy-5-(2-methoxy-6-methylbenzoyloxy)-6-methyloxan-2-yl]oxy}-3,22-dimethyl-23,26-dioxo-24,27-dioxapentacyclo[23.2.1.0¹,â¶.0¹³,²².0¹â¶,²¹]octacosa-4,7,14,25(28)-tetraene-4-carboxylic acidFormula:
C44H54O13Smiles:
COc1cccc(C)c1C(=O)O[C@@H]1[C@H](O)C[C@H](O[C@@H]2CCC[C@@H]3[C@@H]2C=C[C@@H]2CCCC/C=C/[C@@H]4C=C(C(=O)O)[C@H](C)C[C@@]45OC(=O)C(=C5O)OC(=O)[C@@]23C)O[C@@H]1CAglycone:
CC1CC23OC(=O)C(=C2O)OC(=O)C2(C)C(C=CC4C(O)CCCC42)CCCCC=CC3C=C1C(=O)O.COc1cccc(C)c1C(=O)OSugarmoiety:
CC1OC(O)CC(O)C1OOther Identifiers
Properties
| HBA: | 13 | RingCount: | 7 |
| HBD: | 3 | FractionCSP3: | 0.59 |
| AlogP: | 6.42 | Num_rotatable_bonds: | 6 |
| MolWt: | 790.9 | Num_heavy_atoms: | 57 |
| TPSA: | 184.35 | NumAromaticRings: | 1 |
Unique Aglycone
AD22945
Formula: C29H36O8
Smiles:
CC1CC23OC(=O)C(=C2O)OC(=O)C2(C)C(C=CC4C(O)CCCC42)CCCCC=CC3C=C1C(=O)O| HBA: | 8 | RingCount: | 5 |
| HBD: | 3 | FractionCSP3: | 0.62 |
| AlogP: | 4.36 | Num_rotatable_bonds: | 1 |
| MolWt: | 512.6 | Num_heavy_atoms: | 37 |
| TPSA: | 130.36 | NumAromaticRings: | 0 |
AD44814
Formula: C9H10O3
Smiles:
COc1cccc(C)c1C(=O)O| HBA: | 3 | RingCount: | 1 |
| HBD: | 1 | FractionCSP3: | 0.22 |
| AlogP: | 1.7 | Num_rotatable_bonds: | 2 |
| MolWt: | 166.18 | Num_heavy_atoms: | 12 |
| TPSA: | 46.53 | NumAromaticRings: | 1 |
