Glycoside
GD117593
Name:
17-{[3,4-dihydroxy-5-(2-hydroxy-4-methoxy-6-methylbenzamido)-4,6-dimethyloxan-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:
C50H65O13NSmiles:
COc1cc(C)c(C(O)=NC2C(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)C2(C)O)c(O)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(=N)O)c(O)c1Sugarmoiety:
CC1OC(O)C(O)C(C)(O)C1OOther Identifiers
Properties
| HBA: | 14 | RingCount: | 7 |
| HBD: | 6 | FractionCSP3: | 0.6 |
| AlogP: | 7.29 | Num_rotatable_bonds: | 6 |
| MolWt: | 888.06 | Num_heavy_atoms: | 64 |
| TPSA: | 221.87 | NumAromaticRings: | 1 |
Unique Aglycone
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 |
AD46907
Formula: C9H11O3N
Smiles:
COc1cc(C)c(C(=N)O)c(O)c1| HBA: | 4 | RingCount: | 1 |
| HBD: | 3 | FractionCSP3: | 0.22 |
| AlogP: | 1.59 | Num_rotatable_bonds: | 2 |
| MolWt: | 181.19 | Num_heavy_atoms: | 13 |
| TPSA: | 73.54 | NumAromaticRings: | 1 |
