Glycoside
GD124745
Name:
3,4,5-trihydroxy-6-{[3-(3-hydroxyphenyl)-16,17-dimethoxy-13-(methylamino)-8,21-dioxapentacyclo[16.2.1.0²,â·.0â¹,²â°.0¹â´,¹â¹]henicosa-2(7),3,5,14,16,18-hexaen-5-yl]oxy}-2-[(methylamino)methyl]oxane-2-carboxylic acidFormula:
C36H42O12N2Smiles:
CNCC1(C(=O)O)OC(Oc2cc3c(c(-c4cccc(O)c4)c2)C2Oc4c(OC)c(OC)cc5c4C2C(CCCC5NC)O3)C(O)C(O)C1OAglycone:
CNC1CCCC2Oc3cc(O)cc(-c4cccc(O)c4)c3C3Oc4c(OC)c(OC)cc1c4C23Sugarmoiety:
CNCC1(C(=O)O)OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 14 | RingCount: | 7 |
| HBD: | 7 | FractionCSP3: | 0.47 |
| AlogP: | 2.36 | Num_rotatable_bonds: | 9 |
| MolWt: | 694.73 | Num_heavy_atoms: | 50 |
| TPSA: | 197.66 | NumAromaticRings: | 3 |
Unique Aglycone
AD50414
Formula: C28H29O6N
Smiles:
CNC1CCCC2Oc3cc(O)cc(-c4cccc(O)c4)c3C3Oc4c(OC)c(OC)cc1c4C23| HBA: | 7 | RingCount: | 6 |
| HBD: | 3 | FractionCSP3: | 0.36 |
| AlogP: | 5.2 | Num_rotatable_bonds: | 4 |
| MolWt: | 475.54 | Num_heavy_atoms: | 35 |
| TPSA: | 89.41 | NumAromaticRings: | 3 |
