Glycoside
GD153831
Name:
6-({6-[(3-acetyl-2,4a,6,12a-tetrahydroxy-9-methoxy-11-methyl-4,5,7,10-tetraoxo-1,4,4a,5,7,10,12,12a-octahydrotetracen-1-yl)oxy]-2-methyloxan-3-yl}oxy)-4-hydroxy-2,4-dimethyloxan-3-yl 2,4-dimethylhept-2-enoateFormula:
C44H54O17Smiles:
CCCC(C)C=C(C)C(=O)OC1C(C)OC(OC2CCC(OC3C(O)=C(C(C)=O)C(=O)C4(O)C(=O)c5c(O)c6c(c(C)c5CC34O)C(=O)C(OC)=CC6=O)OC2C)CC1(C)OAglycone:
CCCC(C)C=C(C)C(=O)O.COC1=CC(=O)c2c(O)c3c(c(C)c2C1=O)CC1(O)C(OC2CCC(O)C(C)O2)C(O)=C(C(C)=O)C(=O)C1(O)C3=OSugarmoiety:
CC1OC(O)CC(C)(O)C1OOther Identifiers
Properties
| HBA: | 17 | RingCount: | 6 |
| HBD: | 5 | FractionCSP3: | 0.59 |
| AlogP: | 3.27 | Num_rotatable_bonds: | 11 |
| MolWt: | 854.9 | Num_heavy_atoms: | 61 |
| TPSA: | 258.95 | NumAromaticRings: | 1 |
Unique Aglycone
AD52913
Formula: C9H16O2
Smiles:
CCCC(C)C=C(C)C(=O)O| HBA: | 2 | RingCount: | 0 |
| HBD: | 1 | FractionCSP3: | 0.67 |
| AlogP: | 2.45 | Num_rotatable_bonds: | 4 |
| MolWt: | 156.22 | Num_heavy_atoms: | 11 |
| TPSA: | 37.3 | NumAromaticRings: | 0 |
AD61148
Formula: C28H28O13
Smiles:
COC1=CC(=O)c2c(O)c3c(c(C)c2C1=O)CC1(O)C(OC2CCC(O)C(C)O2)C(O)=C(C(C)=O)C(=O)C1(O)C3=O| HBA: | 13 | RingCount: | 5 |
| HBD: | 5 | FractionCSP3: | 0.46 |
| AlogP: | 0.07 | Num_rotatable_bonds: | 4 |
| MolWt: | 572.52 | Num_heavy_atoms: | 41 |
| TPSA: | 214.19 | NumAromaticRings: | 1 |
