Glycoside
GD119242
Name:
6-{[2-carbamoyl-3-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}-3,4,5-trihydroxy-5-{hydroxy[(3-methyl-6-phenylhex-5-en-1-yl)amino]methyl}oxane-2-carboxylic acidFormula:
C36H38O12N2Smiles:
CC(CC=Cc1ccccc1)CCNC(O)C1(O)C(Oc2ccc3c(=O)c(-c4ccc(O)cc4)c(C(N)=O)oc3c2)OC(C(=O)O)C(O)C1OAglycone:
CC(CC=Cc1ccccc1)CCNCO.NC(=O)c1oc2cc(O)ccc2c(=O)c1-c1ccc(O)cc1Sugarmoiety:
O=C(O)C1OC(O)C(O)(O)C(O)C1OOther Identifiers
Properties
| HBA: | 14 | RingCount: | 5 |
| HBD: | 9 | FractionCSP3: | 0.31 |
| AlogP: | 1.94 | Num_rotatable_bonds: | 13 |
| MolWt: | 690.7 | Num_heavy_atoms: | 50 |
| TPSA: | 242.24 | NumAromaticRings: | 4 |
Unique Aglycone
AD46349
Formula: C16H11O5N
Smiles:
NC(=O)c1oc2cc(O)ccc2c(=O)c1-c1ccc(O)cc1| HBA: | 6 | RingCount: | 3 |
| HBD: | 4 | FractionCSP3: | 0.0 |
| AlogP: | 1.97 | Num_rotatable_bonds: | 2 |
| MolWt: | 297.27 | Num_heavy_atoms: | 22 |
| TPSA: | 113.76 | NumAromaticRings: | 3 |
AD47741
Formula: C14H21ON
Smiles:
CC(CC=Cc1ccccc1)CCNCO| HBA: | 2 | RingCount: | 1 |
| HBD: | 2 | FractionCSP3: | 0.43 |
| AlogP: | 2.66 | Num_rotatable_bonds: | 7 |
| MolWt: | 219.33 | Num_heavy_atoms: | 16 |
| TPSA: | 32.26 | NumAromaticRings: | 1 |
