Glycoside
GD121673
Name:
3-({[6-({6-cyclopentyl-8-hydroxy-3-methoxy-7-[2-(1-oxo-2,3-dihydro-1H-isoindol-2-yl)acetyl]naphthalen-1-yl}oxy)-3,5-dihydroxy-5-(hydroxymethyl)-4-[(3-hydroxyphenyl)methoxy]oxan-2-yl]methoxy}methyl)-7aH-indol-7a-yliumFormula:
C49H49O12N2Smiles:
COc1cc2c(c(OC3OC(COCC4=c5ccccc5=[N+]=C4)C(O)C(OCc4cccc(O)c4)C3(O)CO)c1)C(=O)C(=C(O)CN1Cc3ccccc3C1=O)C(C1CCCC1)=C2Aglycone:
COCC1=c2ccccc2=[N+]=C1.COc1cc(O)c2c(c1)C=C(C1CCCC1)C(=C(O)CN1Cc3ccccc3C1=O)C2=O.OCc1cccc(O)c1Sugarmoiety:
OCC1(O)C(O)OC(O)C(O)C1OOther Identifiers
Properties
| HBA: | 14 | RingCount: | 9 |
| HBD: | 5 | FractionCSP3: | 0.35 |
| AlogP: | 3.05 | Num_rotatable_bonds: | 14 |
| MolWt: | 857.93 | Num_heavy_atoms: | 63 |
| TPSA: | 198.78 | NumAromaticRings: | 4 |
Unique Aglycone
AD09483
Formula: C7H8O2
Smiles:
OCc1cccc(O)c1| HBA: | 2 | RingCount: | 1 |
| HBD: | 2 | FractionCSP3: | 0.14 |
| AlogP: | 0.88 | Num_rotatable_bonds: | 1 |
| MolWt: | 124.14 | Num_heavy_atoms: | 9 |
| TPSA: | 40.46 | NumAromaticRings: | 1 |
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 |
AD48988
Formula: C26H25O5N
Smiles:
COc1cc(O)c2c(c1)C=C(C1CCCC1)C(=C(O)CN1Cc3ccccc3C1=O)C2=O| HBA: | 6 | RingCount: | 5 |
| HBD: | 2 | FractionCSP3: | 0.31 |
| AlogP: | 4.64 | Num_rotatable_bonds: | 4 |
| MolWt: | 431.49 | Num_heavy_atoms: | 32 |
| TPSA: | 87.07 | NumAromaticRings: | 2 |
