Glycoside
GD137463
Name:
5-(3-{[5-({[3-(3,4-dihydroxycyclohexyl)prop-2-enoyl]oxy}methyl)-2-({6-[(7-{[6-({[3-(3,4-dihydroxycyclohexyl)prop-2-enoyl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-2-(3-{[6-({[3-(3,4-dihydroxycyclohexyl)prop-2-enoyl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-4-hydroxycyclohexyl)-5-hydroxy-decahydro-1-benzopyran-1-ium-3-ylidene)oxy]-3,4,5-trihydroxyoxan-2-yl}methoxy)-4-hydroxyoxolan-3-yl]oxy}-3-oxoprop-1-en-1-yl)-1,2-dihydroxycyclohexylFormula:
C74H74O37Smiles:
O=C(C=Cc1ccc(O)c(O)c1)OCC1OC(OC2=C[C](O)C3=CC(OC4OC(COC5OC(COC(=O)C=Cc6ccc(O)c(O)c6)C(O)C5OC(=O)C=Cc5ccc(O)c(O)c5)C(O)C(O)C4O)=C(c4ccc(O)c(OC5OC(COC(=O)C=Cc6ccc(O)c(O)c6)C(O)C(O)C5O)c4)[OH+]C3=C2)C(O)C(O)C1OAglycone:
COC(=O)C=Cc1ccc(O)c(O)c1.COC(=O)C=Cc1ccc(O)c(O)c1.COC(=O)C=Cc1ccc(O)c(O)c1.O=C(O)C=Cc1ccc(O)c(O)c1.OC1=CC(O)C2=CC(O)=C(c3ccc(O)c(O)c3)[OH+]C2=C1Sugarmoiety:
OC1OC(O)C(O)C(O)C1O.OC1OC(OCC2OC(O)C(O)C(O)C2O)OC1O.OCC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 37 | RingCount: | 11 |
| HBD: | 21 | FractionCSP3: | 0.31 |
| AlogP: | -0.24 | Num_rotatable_bonds: | 25 |
| MolWt: | 1555.37 | Num_heavy_atoms: | 111 |
| TPSA: | 596.44 | NumAromaticRings: | 5 |
Unique Aglycone
AD00127
Formula: C9H8O4
Smiles:
O=C(O)C=Cc1ccc(O)c(O)c1| HBA: | 4 | RingCount: | 1 |
| HBD: | 3 | FractionCSP3: | 0.0 |
| AlogP: | 1.2 | Num_rotatable_bonds: | 2 |
| MolWt: | 180.16 | Num_heavy_atoms: | 13 |
| TPSA: | 77.76 | 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 |
AD45227
Formula: C15H13O6
Smiles:
OC1=CC(O)C2=CC(O)=C(c3ccc(O)c(O)c3)[OH+]C2=C1| HBA: | 6 | RingCount: | 3 |
| HBD: | 6 | FractionCSP3: | 0.07 |
| AlogP: | 2.06 | Num_rotatable_bonds: | 1 |
| MolWt: | 289.26 | Num_heavy_atoms: | 21 |
| TPSA: | 113.95 | NumAromaticRings: | 1 |
