Glycoside
GD125329
Name:
12-[7-(3-aminopropyl)-7-(1H-imidazol-4-yl)-2-oxo-2,3,3a,4,7,7a-hexahydro-1H-indol-4-yl]-11-hydroxy-2,9-bis(hydroxymethyl)-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:
C49H74O11N4Smiles:
CC1(CO)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)C(C6C=CC(CCCN)(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(CCCN)(c7cnc[nH]7)C7N=C(O)CC67)C(O)C(O)C(C)(CO)C5CCC43C)C2C1Sugarmoiety:
OC1COC(O)C(O)C1OOther Identifiers
Properties
| HBA: | 15 | RingCount: | 9 |
| HBD: | 11 | FractionCSP3: | 0.82 |
| AlogP: | 3.77 | Num_rotatable_bonds: | 10 |
| MolWt: | 895.15 | Num_heavy_atoms: | 64 |
| TPSA: | 264.43 | NumAromaticRings: | 1 |
Unique Aglycone
AD50684
Formula: C44H66O7N4
Smiles:
CC1(CO)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)C(C6C=CC(CCCN)(c7cnc[nH]7)C7N=C(O)CC67)C(O)C(O)C(C)(CO)C5CCC43C)C2C1| HBA: | 11 | RingCount: | 8 |
| HBD: | 9 | FractionCSP3: | 0.8 |
| AlogP: | 5.31 | Num_rotatable_bonds: | 8 |
| MolWt: | 763.03 | Num_heavy_atoms: | 55 |
| TPSA: | 205.51 | NumAromaticRings: | 1 |
