Glycoside
GD156937
Name:
3-({[3,4,5-trihydroxy-6-({5-hydroxy-8-methoxy-4-[2-(1-oxo-2,3-dihydro-1H-isoindol-2-yl)acetyl]-1H,2H,3H,3aH,10H,11H,11aH-cyclopenta[a]phenanthren-6-yl}oxy)-5-(hydroxymethyl)oxan-2-yl]methoxy}methyl)-7aH-indol-7a-yliumFormula:
C44H45O11N2Smiles:
COc1cc(OC2OC(COCC3=c4ccccc4=[N+]=C3)C(O)C(O)C2(O)CO)c2c(O)c(C(=O)CN3Cc4ccccc4C3=O)c3c(c2c1)CCC1CCCC31Aglycone:
COCC1=c2ccccc2=[N+]=C1.COc1cc(O)c2c(O)c(C(=O)CN3Cc4ccccc4C3=O)c3c(c2c1)CCC1CCCC31Sugarmoiety:
OCC1(O)C(O)OC(O)C(O)C1OOther Identifiers
Properties
| HBA: | 13 | RingCount: | 9 |
| HBD: | 5 | FractionCSP3: | 0.41 |
| AlogP: | 1.41 | Num_rotatable_bonds: | 11 |
| MolWt: | 777.85 | Num_heavy_atoms: | 57 |
| TPSA: | 189.55 | NumAromaticRings: | 4 |
Unique Aglycone
AD46020
Formula: C10H10ON
Smiles:
COCC1=c2ccccc2=[N+]=C1| HBA: | 2 | RingCount: | 2 |
| HBD: | 0 | FractionCSP3: | 0.2 |
| AlogP: | -0.75 | Num_rotatable_bonds: | 2 |
| MolWt: | 160.2 | Num_heavy_atoms: | 12 |
| TPSA: | 23.33 | NumAromaticRings: | 1 |
AD46461
Formula: C28H27O5N
Smiles:
COc1cc(O)c2c(O)c(C(=O)CN3Cc4ccccc4C3=O)c3c(c2c1)CCC1CCCC31| HBA: | 6 | RingCount: | 6 |
| HBD: | 2 | FractionCSP3: | 0.36 |
| AlogP: | 4.93 | Num_rotatable_bonds: | 4 |
| MolWt: | 457.53 | Num_heavy_atoms: | 34 |
| TPSA: | 87.07 | NumAromaticRings: | 3 |
