Glycoside
GD117796
Name:
3,4,5-trihydroxy-6-{[3-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}-5-[({3-[2-(methylamino)ethyl]-6-phenylhex-5-en-1-yl}amino)methyl]oxane-2-carboxylic acidFormula:
C37H42O10N2Smiles:
CNCCC(CC=Cc1ccccc1)CCNCC1(O)C(Oc2ccc3c(=O)c(-c4ccc(O)cc4)coc3c2)OC(C(=O)O)C(O)C1OAglycone:
CNCCC(CC=Cc1ccccc1)CCNC.O=c1c(-c2ccc(O)cc2)coc2cc(O)ccc12Sugarmoiety:
O=C(O)C1OC(O)C(O)(O)C(O)C1OOther Identifiers
Properties
| HBA: | 12 | RingCount: | 5 |
| HBD: | 7 | FractionCSP3: | 0.35 |
| AlogP: | 3.12 | Num_rotatable_bonds: | 15 |
| MolWt: | 674.75 | Num_heavy_atoms: | 49 |
| TPSA: | 190.95 | NumAromaticRings: | 4 |
Unique Aglycone
AD04556
Formula: C15H10O4
Smiles:
O=c1c(-c2ccc(O)cc2)coc2cc(O)ccc12| HBA: | 4 | RingCount: | 3 |
| HBD: | 2 | FractionCSP3: | 0.0 |
| AlogP: | 2.87 | Num_rotatable_bonds: | 1 |
| MolWt: | 254.24 | Num_heavy_atoms: | 19 |
| TPSA: | 70.67 | NumAromaticRings: | 3 |
AD47016
Formula: C16H26N2
Smiles:
CNCCC(CC=Cc1ccccc1)CCNC| HBA: | 2 | RingCount: | 1 |
| HBD: | 2 | FractionCSP3: | 0.5 |
| AlogP: | 2.93 | Num_rotatable_bonds: | 9 |
| MolWt: | 246.4 | Num_heavy_atoms: | 18 |
| TPSA: | 24.06 | NumAromaticRings: | 1 |
