Glycoside
GD125261
Name:
3-(4-{8-[(6-{[(7aH-indol-7a-ylium-3-yl)methoxy]methyl}-3,4,5-trihydroxyoxan-2-yl)oxy]-1-hydroxy-6-methoxy-3-methylnaphthalen-2-yl}-4-oxobutanoyl)-3H-pyrrol-3-ideFormula:
C35H34O10N2Smiles:
COc1cc(OC2OC(COCC3=c4ccccc4=[N+]=C3)C(O)C(O)C2O)c2c(O)c(C(=O)CCC(=O)c3cc[n-]c3)c(C)cc2c1Aglycone:
COCC1=c2ccccc2=[N+]=C1.COc1cc(O)c2c(O)c(C(=O)CCC(=O)c3cc[n-]c3)c(C)cc2c1Sugarmoiety:
OC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 12 | RingCount: | 6 |
| HBD: | 4 | FractionCSP3: | 0.31 |
| AlogP: | 0.49 | Num_rotatable_bonds: | 12 |
| MolWt: | 642.66 | Num_heavy_atoms: | 47 |
| TPSA: | 180.18 | NumAromaticRings: | 4 |
Unique Aglycone
AD46020
Formula: C10H10ON
Smiles:
COCC1=c2ccccc2=[N+]=C1| HBA: | 2 | RingCount: | 2 |
| HBD: | 0 | FractionCSP3: | 0.2 |
| AlogP: | -0.75 | Num_rotatable_bonds: | 2 |
| MolWt: | 160.2 | Num_heavy_atoms: | 12 |
| TPSA: | 23.33 | NumAromaticRings: | 1 |
AD50653
Formula: C20H18O5N
Smiles:
COc1cc(O)c2c(O)c(C(=O)CCC(=O)c3cc[n-]c3)c(C)cc2c1| HBA: | 6 | RingCount: | 3 |
| HBD: | 2 | FractionCSP3: | 0.2 |
| AlogP: | 3.37 | Num_rotatable_bonds: | 6 |
| MolWt: | 352.37 | Num_heavy_atoms: | 26 |
| TPSA: | 97.93 | NumAromaticRings: | 3 |
