Glycoside
GD127022
Name:
6-{[2-carbamoyl-3-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}-5-({[6-(2-ethylphenyl)-3-methylhex-5-en-1-yl]azaniumyl}methyl)-3,4,5-trihydroxyoxane-2-carboxylateFormula:
C38H42O11N2Smiles:
CCc1ccccc1C=CCC(C)CCNCC1(O)C(Oc2ccc3c(=O)c(-c4ccc(O)cc4)c(C(N)=O)oc3c2)OC(C(=O)O)C(O)C1OAglycone:
CCc1ccccc1C=CCC(C)CCNC.NC(=O)c1oc2cc(O)ccc2c(=O)c1-c1ccc(O)cc1Sugarmoiety:
O=C(O)C1OC(O)C(O)(O)C(O)C1OOther Identifiers
Properties
| HBA: | 13 | RingCount: | 5 |
| HBD: | 8 | FractionCSP3: | 0.34 |
| AlogP: | 3.19 | Num_rotatable_bonds: | 14 |
| MolWt: | 702.76 | Num_heavy_atoms: | 51 |
| TPSA: | 222.01 | 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 |
AD49117
Formula: C16H25N
Smiles:
CCc1ccccc1C=CCC(C)CCNC| HBA: | 1 | RingCount: | 1 |
| HBD: | 1 | FractionCSP3: | 0.5 |
| AlogP: | 3.9 | Num_rotatable_bonds: | 7 |
| MolWt: | 231.38 | Num_heavy_atoms: | 17 |
| TPSA: | 12.03 | NumAromaticRings: | 1 |
