Glycoside
GD118951
Name:
3-({6-[(4,5-dihydroxy-2-{[11-hydroxy-3a,3b,6,6,9a-pentamethyl-1-(6-methyl-2-{[2,3,4-trihydroxy-5-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)cyclohexyl]oxy}hept-5-en-2-yl)-hexadecahydro-1H-cyclopenta[a]phenanthren-7-yl]oxy}-6-(hydroxymethyl)oxan-3-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methoxy)-3-oxopropanoic acidFormula:
C58H96O25Smiles:
CC(C)=CCCC(C)(OC1CC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O)C1CCC2(C)C1C(O)CC1C3(C)CCC(OC4OC(CO)C(O)C(O)C4OC4OC(COC(=O)CC(=O)O)C(O)C(O)C4O)C(C)(C)C3CCC12CAglycone:
CC(C)=CCCC(C)(OC1CC(CO)C(O)C(O)C1O)C1CCC2(C)C1C(O)CC1C3(C)CCC(O)C(C)(C)C3CCC12C.COC(=O)CC(=O)OSugarmoiety:
OCC1OC(O)C(O)C(O)C1O.OCC1OC(O)C(OC2OC(O)C(O)C(O)C2O)C(O)C1OOther Identifiers
Properties
| HBA: | 25 | RingCount: | 8 |
| HBD: | 15 | FractionCSP3: | 0.93 |
| AlogP: | -1.51 | Num_rotatable_bonds: | 19 |
| MolWt: | 1193.38 | Num_heavy_atoms: | 83 |
| TPSA: | 411.43 | NumAromaticRings: | 0 |
Unique Aglycone
AD04733
Formula: C4H6O4
Smiles:
COC(=O)CC(=O)O| HBA: | 4 | RingCount: | 0 |
| HBD: | 1 | FractionCSP3: | 0.5 |
| AlogP: | -0.37 | Num_rotatable_bonds: | 2 |
| MolWt: | 118.09 | Num_heavy_atoms: | 8 |
| TPSA: | 63.6 | NumAromaticRings: | 0 |
AD47605
Formula: C37H64O7
Smiles:
CC(C)=CCCC(C)(OC1CC(CO)C(O)C(O)C1O)C1CCC2(C)C1C(O)CC1C3(C)CCC(O)C(C)(C)C3CCC12C| HBA: | 7 | RingCount: | 5 |
| HBD: | 6 | FractionCSP3: | 0.95 |
| AlogP: | 4.99 | Num_rotatable_bonds: | 7 |
| MolWt: | 620.91 | Num_heavy_atoms: | 44 |
| TPSA: | 130.61 | NumAromaticRings: | 0 |
