Glycoside
GD142935
Name:
11-hydroxy-2,9-bis(hydroxymethyl)-12-[7-(1H-imidazol-4-yl)-2-oxo-2,3,3a,4,7,7a-hexahydro-1H-indol-4-yl]-2,6a,6b,9,12a-pentamethyl-10-[(3,4,5-trihydroxyoxan-2-yl)oxy]-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acidFormula:
C46H67O11N3Smiles:
CC1(CO)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)C(C6C=CC(c7cnc[nH]7)C7N=C(O)CC67)C(O)C(OC6OCC(O)C(O)C6O)C(C)(CO)C5CCC43C)C2C1Aglycone:
CC1(CO)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)C(C6C=CC(c7cnc[nH]7)C7N=C(O)CC67)C(O)C(O)C(C)(CO)C5CCC43C)C2C1Sugarmoiety:
OC1COC(O)C(O)C1OOther Identifiers
Properties
| HBA: | 14 | RingCount: | 9 |
| HBD: | 9 | FractionCSP3: | 0.8 |
| AlogP: | 3.88 | Num_rotatable_bonds: | 7 |
| MolWt: | 838.05 | Num_heavy_atoms: | 60 |
| TPSA: | 238.41 | NumAromaticRings: | 1 |
Unique Aglycone
AD57505
Formula: C41H59O7N3
Smiles:
CC1(CO)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)C(C6C=CC(c7cnc[nH]7)C7N=C(O)CC67)C(O)C(O)C(C)(CO)C5CCC43C)C2C1| HBA: | 10 | RingCount: | 8 |
| HBD: | 7 | FractionCSP3: | 0.78 |
| AlogP: | 5.41 | Num_rotatable_bonds: | 5 |
| MolWt: | 705.94 | Num_heavy_atoms: | 51 |
| TPSA: | 179.49 | NumAromaticRings: | 1 |
