Glycoside
GD139630
Name:
[5-({4,5-dihydroxy-2-[4-(7-hydroxy-4-oxo-3,4-dihydro-2H-1-benzopyran-2-yl)phenoxy]-6-(hydroxymethyl)oxan-3-yl}oxy)-3,4-dihydroxyoxolan-3-yl]methyl 1H-indole-2-carboxylateFormula:
C35H35O14NSmiles:
O=C(OCC1(O)COC(OC2C(Oc3ccc(C4CC(=O)c5ccc(O)cc5O4)cc3)OC(CO)C(O)C2O)C1O)c1cc2ccccc2[nH]1Aglycone:
COC(=O)c1cc2ccccc2[nH]1.O=C1CC(c2ccc(O)cc2)Oc2cc(O)ccc21Sugarmoiety:
OCC1OC(O)C(OC2OCC(O)(O)C2O)C(O)C1OOther Identifiers
Properties
| HBA: | 15 | RingCount: | 7 |
| HBD: | 7 | FractionCSP3: | 0.37 |
| AlogP: | 1.09 | Num_rotatable_bonds: | 9 |
| MolWt: | 693.66 | Num_heavy_atoms: | 50 |
| TPSA: | 226.69 | NumAromaticRings: | 4 |
Unique Aglycone
AD04055
Formula: C15H12O4
Smiles:
O=C1CC(c2ccc(O)cc2)Oc2cc(O)ccc21| HBA: | 4 | RingCount: | 3 |
| HBD: | 2 | FractionCSP3: | 0.13 |
| AlogP: | 2.8 | Num_rotatable_bonds: | 1 |
| MolWt: | 256.26 | Num_heavy_atoms: | 19 |
| TPSA: | 66.76 | NumAromaticRings: | 2 |
AD56305
Formula: C10H9O2N
Smiles:
COC(=O)c1cc2ccccc2[nH]1| HBA: | 3 | RingCount: | 2 |
| HBD: | 1 | FractionCSP3: | 0.1 |
| AlogP: | 1.95 | Num_rotatable_bonds: | 1 |
| MolWt: | 175.19 | Num_heavy_atoms: | 13 |
| TPSA: | 42.09 | NumAromaticRings: | 2 |
