Glycoside
GD138098
Name:
5-({6-[(3-{[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-5-hydroxy-2-{[16-hydroxy-2,6,6,10,16-pentamethyl-18-(2-methylprop-1-en-1-yl)-19,21-dioxahexacyclo[18.2.1.0¹,¹â´.0²,¹¹.0âµ,¹â°.0¹âµ,²â°]tricosan-7-yl]oxy}oxan-4-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methoxy)-3-hydroxy-3-methyl-5-oxopentanoic acidFormula:
C52H82O21Smiles:
CC(C)=CC1CC(C)(O)C2C3CCC4C5(C)CCC(OC6OCC(O)C(OC7OC(COC(=O)CC(C)(O)CC(=O)O)C(O)C(O)C7O)C6OC6OC(CO)C(O)C6O)C(C)(C)C5CCC4(C)C34COC2(C4)O1Aglycone:
CC(C)=CC1CC(C)(O)C2C3CCC4C5(C)CCC(O)C(C)(C)C5CCC4(C)C34COC2(C4)O1.COC(=O)CC(C)(O)CC(=O)OSugarmoiety:
OCC1OC(OC2C(O)OCC(O)C2OC2OC(O)C(O)C(O)C2O)C(O)C1OOther Identifiers
Properties
| HBA: | 21 | RingCount: | 9 |
| HBD: | 10 | FractionCSP3: | 0.92 |
| AlogP: | 0.77 | Num_rotatable_bonds: | 14 |
| MolWt: | 1043.21 | Num_heavy_atoms: | 73 |
| TPSA: | 319.51 | NumAromaticRings: | 0 |
Unique Aglycone
AD01854
Formula: C7H12O5
Smiles:
COC(=O)CC(C)(O)CC(=O)O| HBA: | 5 | RingCount: | 0 |
| HBD: | 2 | FractionCSP3: | 0.71 |
| AlogP: | -0.22 | Num_rotatable_bonds: | 4 |
| MolWt: | 176.17 | Num_heavy_atoms: | 12 |
| TPSA: | 83.83 | NumAromaticRings: | 0 |
AD04367
Formula: C30H48O4
Smiles:
CC(C)=CC1CC(C)(O)C2C3CCC4C5(C)CCC(O)C(C)(C)C5CCC4(C)C34COC2(C4)O1| HBA: | 4 | RingCount: | 6 |
| HBD: | 2 | FractionCSP3: | 0.93 |
| AlogP: | 5.86 | Num_rotatable_bonds: | 1 |
| MolWt: | 472.71 | Num_heavy_atoms: | 34 |
| TPSA: | 58.92 | NumAromaticRings: | 0 |
