Glycoside
GD125861
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)-3,4,5-trihydroxy-5-(hydroxymethyl)oxan-2-yl]methoxy}methyl)-5-(3-hydroxypropyl)-7aH-indol-7a-yliumFormula:
C45H49O12N2Smiles:
COc1cc2c(c(OC3OC(COCC4=c5cc(CCCO)ccc5=[N+]=C4)C(O)C(O)C3(O)CO)c1)C(=O)C(=C(O)CN1Cc3ccccc3C1=O)C(C1CCCC1)=C2Aglycone:
COCC1=c2cc(CCCO)ccc2=[N+]=C1.COc1cc(O)c2c(c1)C=C(C1CCCC1)C(=C(O)CN1Cc3ccccc3C1=O)C2=OSugarmoiety:
OCC1(O)C(O)OC(O)C(O)C1OOther Identifiers
Properties
| HBA: | 14 | RingCount: | 8 |
| HBD: | 6 | FractionCSP3: | 0.42 |
| AlogP: | 1.05 | Num_rotatable_bonds: | 14 |
| MolWt: | 809.89 | Num_heavy_atoms: | 59 |
| TPSA: | 209.78 | NumAromaticRings: | 3 |
Unique Aglycone
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 |
AD50903
Formula: C13H16O2N
Smiles:
COCC1=c2cc(CCCO)ccc2=[N+]=C1| HBA: | 3 | RingCount: | 2 |
| HBD: | 1 | FractionCSP3: | 0.38 |
| AlogP: | -0.82 | Num_rotatable_bonds: | 5 |
| MolWt: | 218.28 | Num_heavy_atoms: | 16 |
| TPSA: | 43.56 | NumAromaticRings: | 1 |
