Glycoside
GD147097
Name:
5-[3-({6-[(3-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-({[3-(4-hydroxy-3-methoxycyclohexyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-7-hydroxy-2-(4-hydroxy-3-methoxycyclohexyl)-decahydro-1-benzopyran-1-ium-5-ylidene)oxy]-3,4,5-trihydroxyoxan-2-yl}methoxy)-3-oxoprop-1-en-1-yl]-1,2-dihydroxycyclohexylFormula:
C53H58O27Smiles:
COc1cc(C=CC(=O)OCC2OC(OC3C(OC4=C(c5ccc(O)c(OC)c5)[OH+][C]5C=C(O)C=C(OC6OC(COC(=O)C=Cc7ccc(O)c(O)c7)C(O)C(O)C6O)C5=C4)OC(CO)C(O)C3O)C(O)C(O)C2O)ccc1OAglycone:
COC(=O)C=Cc1ccc(O)c(O)c1.COC(=O)C=Cc1ccc(O)c(OC)c1.COc1cc(C2=C(O)C=C3C(O)=CC(O)=CC3[OH+]2)ccc1OSugarmoiety:
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: | 8 |
| HBD: | 15 | FractionCSP3: | 0.38 |
| AlogP: | -0.91 | Num_rotatable_bonds: | 18 |
| MolWt: | 1127.02 | Num_heavy_atoms: | 80 |
| TPSA: | 422.46 | NumAromaticRings: | 3 |
Unique Aglycone
AD00132
Formula: C11H12O4
Smiles:
COC(=O)C=Cc1ccc(O)c(OC)c1| HBA: | 4 | RingCount: | 1 |
| HBD: | 1 | FractionCSP3: | 0.18 |
| AlogP: | 1.59 | Num_rotatable_bonds: | 3 |
| MolWt: | 208.21 | Num_heavy_atoms: | 15 |
| TPSA: | 55.76 | NumAromaticRings: | 1 |
AD03431
Formula: C10H10O4
Smiles:
COC(=O)C=Cc1ccc(O)c(O)c1| HBA: | 4 | RingCount: | 1 |
| HBD: | 2 | FractionCSP3: | 0.1 |
| AlogP: | 1.28 | Num_rotatable_bonds: | 2 |
| MolWt: | 194.19 | Num_heavy_atoms: | 14 |
| TPSA: | 66.76 | NumAromaticRings: | 1 |
AD45539
Formula: C16H15O6
Smiles:
COc1cc(C2=C(O)C=C3C(O)=CC(O)=CC3[OH+]2)ccc1O| HBA: | 6 | RingCount: | 3 |
| HBD: | 5 | FractionCSP3: | 0.12 |
| AlogP: | 2.36 | Num_rotatable_bonds: | 2 |
| MolWt: | 303.29 | Num_heavy_atoms: | 22 |
| TPSA: | 102.95 | NumAromaticRings: | 1 |
