Glycoside
GD123822
Name:
3-[(6-{[10-({3-[(6-{[(2-carboxyacetyl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl}oxy)-13-hydroxy-9-(4-hydroxyphenyl)-18-oxa-8-azapentacyclo[9.8.0.0²,â·.0â¸,¹â¹.0¹²,¹â·]nonadeca-1(19),2,4,6,9,12,14,16-octaen-15-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methoxy]-3-oxopropanoic acidFormula:
C47H49O26NSmiles:
O=C(O)CC(=O)OCC1OC(Oc2cc(O)c3c(c2)Oc2c4c5ccccc5n2C(c2ccc(O)cc2)=C(OC2OC(CO)C(O)C(O)C2OC2OC(COC(=O)CC(=O)O)C(O)C(O)C2O)C34)C(O)C(O)C1OAglycone:
COC(=O)CC(=O)O.COC(=O)CC(=O)O.OC1=C(c2ccc(O)cc2)n2c3c(c4ccccc42)C1c1c(O)cc(O)cc1O3Sugarmoiety:
OC1OC(O)C(O)C(O)C1O.OCC1OC(O)C(OC2OC(O)C(O)C(O)C2O)C(O)C1OOther Identifiers
Properties
| HBA: | 27 | RingCount: | 9 |
| HBD: | 13 | FractionCSP3: | 0.45 |
| AlogP: | -2.61 | Num_rotatable_bonds: | 16 |
| MolWt: | 1043.89 | Num_heavy_atoms: | 74 |
| TPSA: | 419.27 | NumAromaticRings: | 4 |
Unique Aglycone
AD04733
Formula: C4H6O4
Smiles:
COC(=O)CC(=O)O| HBA: | 4 | RingCount: | 0 |
| HBD: | 1 | FractionCSP3: | 0.5 |
| AlogP: | -0.37 | Num_rotatable_bonds: | 2 |
| MolWt: | 118.09 | Num_heavy_atoms: | 8 |
| TPSA: | 63.6 | NumAromaticRings: | 0 |
AD44989
Formula: C23H15O5N
Smiles:
OC1=C(c2ccc(O)cc2)n2c3c(c4ccccc42)C1c1c(O)cc(O)cc1O3| HBA: | 6 | RingCount: | 6 |
| HBD: | 4 | FractionCSP3: | 0.04 |
| AlogP: | 4.78 | Num_rotatable_bonds: | 1 |
| MolWt: | 385.38 | Num_heavy_atoms: | 29 |
| TPSA: | 95.08 | NumAromaticRings: | 4 |
