Glycoside
GD134946
Name:
5-{3-[(5-{[6-({[3-(3,4-dihydroxycyclohexyl)prop-2-enoyl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-3,4-dihydroxy-6-{[7-hydroxy-2-(4-hydroxycyclohexyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-decahydro-1-benzopyran-1-ium-3-ylidene]oxy}oxan-2-yl)methoxy]-3-oxoprop-1-en-1-yl}-1,2-dihydroxycyclohexylFormula:
C51H54O26Smiles:
O=C(C=Cc1ccc(O)c(O)c1)OCC1OC(OC2C(OC3=Cc4c(OC5OC(CO)C(O)C(O)C5O)cc(O)cc4[OH+]C3=C3C=C[C](O)C=C3)OC(COC(=O)C=Cc3ccc(O)c(O)c3)C(O)C2O)C(O)C(O)C1OAglycone:
COC(=O)C=Cc1ccc(O)c(O)c1.COC(=O)C=Cc1ccc(O)c(O)c1.OC1=Cc2c(O)cc(O)cc2[OH+]C1=C1C=CC(O)C=C1Sugarmoiety:
OC1OC(OC2C(O)OC(O)C(O)C2O)C(O)C(O)C1O.OCC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 26 | RingCount: | 8 |
| HBD: | 16 | FractionCSP3: | 0.35 |
| AlogP: | -1.56 | Num_rotatable_bonds: | 15 |
| MolWt: | 1082.97 | Num_heavy_atoms: | 77 |
| TPSA: | 424.23 | NumAromaticRings: | 3 |
Unique Aglycone
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 |
AD45378
Formula: C15H13O5
Smiles:
OC1=Cc2c(O)cc(O)cc2[OH+]C1=C1C=CC(O)C=C1| HBA: | 5 | RingCount: | 3 |
| HBD: | 5 | FractionCSP3: | 0.07 |
| AlogP: | 1.99 | Num_rotatable_bonds: | 0 |
| MolWt: | 273.26 | Num_heavy_atoms: | 20 |
| TPSA: | 93.72 | NumAromaticRings: | 1 |
