Glycoside
GD143135
Name:
1-{3-[3-(aziridine-1-carbonyl)-4-hydroxyphenyl]prop-2-enoyl}-5-hydroxy-6-{[2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,3-dihydro-1H-indole-2-carboxylic acidFormula:
C27H28O13N2Smiles:
O=C(O)C1Cc2cc(O)c(OC3(O)OC(CO)C(O)C(O)C3O)cc2N1C(=O)C=Cc1ccc(O)c(C(=O)N2CC2)c1Aglycone:
O=C(O)C1Cc2cc(O)c(O)cc2N1C(=O)C=Cc1ccc(O)c(C(=O)N2CC2)c1Sugarmoiety:
OCC1OC(O)(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 15 | RingCount: | 5 |
| HBD: | 8 | FractionCSP3: | 0.37 |
| AlogP: | -1.89 | Num_rotatable_bonds: | 7 |
| MolWt: | 588.52 | Num_heavy_atoms: | 42 |
| TPSA: | 237.76 | NumAromaticRings: | 2 |
Unique Aglycone
AD54870
Formula: C21H18O7N2
Smiles:
O=C(O)C1Cc2cc(O)c(O)cc2N1C(=O)C=Cc1ccc(O)c(C(=O)N2CC2)c1| HBA: | 9 | RingCount: | 4 |
| HBD: | 4 | FractionCSP3: | 0.19 |
| AlogP: | 1.31 | Num_rotatable_bonds: | 4 |
| MolWt: | 410.38 | Num_heavy_atoms: | 30 |
| TPSA: | 138.38 | NumAromaticRings: | 2 |
