Glycoside
GD145734
Name:
3-(6-{[2-(3,5-dihydroxy-4-oxocyclohexa-2,5-dien-1-ylidene)-7-hydroxy-3-({3,4,5-trihydroxy-6-[4-(4-hydroxyphenyl)-2-oxobut-3-en-1-yl]oxan-2-yl}oxy)-2H-chromen-5-yl]oxy}-4,5-dihydroxyoxan-2-yl)-3-oxopropanalFormula:
C38H36O18Smiles:
O=CCC(=O)C1CC(O)C(O)C(Oc2cc(O)cc3c2C=C(OC2OC(CC(=O)C=Cc4ccc(O)cc4)C(O)C(O)C2O)C(=C2C=C(O)C(=O)C(O)=C2)O3)O1Aglycone:
CC(=O)C=Cc1ccc(O)cc1.O=C1C(O)=CC(=C2Oc3cc(O)cc(O)c3C=C2O)C=C1O.O=CCC=OSugarmoiety:
OC1CC(O)C(O)C(O)O1.OC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 18 | RingCount: | 6 |
| HBD: | 9 | FractionCSP3: | 0.32 |
| AlogP: | 0.42 | Num_rotatable_bonds: | 11 |
| MolWt: | 780.69 | Num_heavy_atoms: | 56 |
| TPSA: | 296.5 | NumAromaticRings: | 2 |
Unique Aglycone
AD02282
Formula: C10H10O2
Smiles:
CC(=O)C=Cc1ccc(O)cc1| HBA: | 2 | RingCount: | 1 |
| HBD: | 1 | FractionCSP3: | 0.1 |
| AlogP: | 1.99 | Num_rotatable_bonds: | 2 |
| MolWt: | 162.19 | Num_heavy_atoms: | 12 |
| TPSA: | 37.3 | NumAromaticRings: | 1 |
AD58477
Formula: C15H10O7
Smiles:
O=C1C(O)=CC(=C2Oc3cc(O)cc(O)c3C=C2O)C=C1O| HBA: | 7 | RingCount: | 3 |
| HBD: | 5 | FractionCSP3: | 0.0 |
| AlogP: | 2.11 | Num_rotatable_bonds: | 0 |
| MolWt: | 302.24 | Num_heavy_atoms: | 22 |
| TPSA: | 127.45 | NumAromaticRings: | 1 |
AD58478
Formula: C3H4O2
Smiles:
O=CCC=O| HBA: | 2 | RingCount: | 0 |
| HBD: | 0 | FractionCSP3: | 0.33 |
| AlogP: | -0.23 | Num_rotatable_bonds: | 2 |
| MolWt: | 72.06 | Num_heavy_atoms: | 5 |
| TPSA: | 34.14 | NumAromaticRings: | 0 |
