Glycoside
GD140187
Name:
7-{[6-({[3-({6-[(6-{[5,7-dihydroxy-2-(3,4,5-trihydroxycyclohexyl)-decahydro-1-benzopyran-1-ium-3-ylidene]oxy}-3,4,5-trihydroxyoxan-2-yl)methoxy]-3,4,5-trihydroxyoxan-2-yl}methoxy)-3-oxopropanoyl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-5-hydroxy-2-(4-hydroxycyclohexyl)-4-oxo-octahydro-2H-1-benzopyran-3-ylFormula:
C51H52O29Smiles:
O=C(CC(=O)OCC1OC(Oc2cc(O)c3c(=O)cc(-c4ccc(O)cc4)oc3c2)C(O)C(O)C1O)OCC1OC(OCC2OC(OC3=C(c4cc(O)c(O)c(O)c4)[OH+]C4=CC(O)=C[C](O)C4=C3)C(O)C(O)C2O)C(O)C(O)C1OAglycone:
COC(=O)CC(=O)OC.O=c1cc(-c2ccc(O)cc2)oc2cc(O)cc(O)c12.OC1=CC(O)C2=CC(O)=C(c3cc(O)c(O)c(O)c3)[OH+]C2=C1Sugarmoiety:
OC1OC(COC2OC(O)C(O)C(O)C2O)C(O)C(O)C1O.OC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 29 | RingCount: | 9 |
| HBD: | 17 | FractionCSP3: | 0.37 |
| AlogP: | -2.05 | Num_rotatable_bonds: | 15 |
| MolWt: | 1128.95 | Num_heavy_atoms: | 80 |
| TPSA: | 474.67 | NumAromaticRings: | 4 |
Unique Aglycone
AD00529
Formula: C15H10O5
Smiles:
O=c1cc(-c2ccc(O)cc2)oc2cc(O)cc(O)c12| HBA: | 5 | RingCount: | 3 |
| HBD: | 3 | FractionCSP3: | 0.0 |
| AlogP: | 2.58 | Num_rotatable_bonds: | 1 |
| MolWt: | 270.24 | Num_heavy_atoms: | 20 |
| TPSA: | 90.9 | NumAromaticRings: | 3 |
AD21942
Formula: C5H8O4
Smiles:
COC(=O)CC(=O)OC| HBA: | 4 | RingCount: | 0 |
| HBD: | 0 | FractionCSP3: | 0.6 |
| AlogP: | -0.28 | Num_rotatable_bonds: | 2 |
| MolWt: | 132.12 | Num_heavy_atoms: | 9 |
| TPSA: | 52.6 | NumAromaticRings: | 0 |
AD44981
Formula: C15H13O7
Smiles:
OC1=CC(O)C2=CC(O)=C(c3cc(O)c(O)c(O)c3)[OH+]C2=C1| HBA: | 7 | RingCount: | 3 |
| HBD: | 7 | FractionCSP3: | 0.07 |
| AlogP: | 1.76 | Num_rotatable_bonds: | 1 |
| MolWt: | 305.26 | Num_heavy_atoms: | 22 |
| TPSA: | 134.18 | NumAromaticRings: | 1 |
