Glycoside
GD132749
Name:
8-[(4-{[1-(2-aminopyridin-4-yl)cyclopentyl]methyl}-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]-3-(cyclohexylmethyl)-1-hydroxy-4a,9,9a,10-tetrahydroanthracene-9,10-dioneFormula:
C38H46O9N2Smiles:
N=c1cc(C2(CC3(O)C(O)C(CO)OC(Oc4cccc5c4C(=O)C4C(O)=CC(CC6CCCCC6)=CC4C5=O)C3O)CCCC2)cc[nH]1Aglycone:
CC1(c2cc[nH]c(=N)c2)CCCC1.O=C1c2cccc(O)c2C(=O)C2C(O)=CC(CC3CCCCC3)=CC12Sugarmoiety:
OCC1OC(O)C(O)C(O)(O)C1OOther Identifiers
Properties
| HBA: | 11 | RingCount: | 7 |
| HBD: | 7 | FractionCSP3: | 0.55 |
| AlogP: | 3.91 | Num_rotatable_bonds: | 8 |
| MolWt: | 674.79 | Num_heavy_atoms: | 49 |
| TPSA: | 193.39 | NumAromaticRings: | 2 |
Unique Aglycone
AD49092
Formula: C11H16N2
Smiles:
CC1(c2cc[nH]c(=N)c2)CCCC1| HBA: | 2 | RingCount: | 2 |
| HBD: | 2 | FractionCSP3: | 0.55 |
| AlogP: | 2.33 | Num_rotatable_bonds: | 1 |
| MolWt: | 176.26 | Num_heavy_atoms: | 13 |
| TPSA: | 39.64 | NumAromaticRings: | 1 |
AD53123
Formula: C21H22O4
Smiles:
O=C1c2cccc(O)c2C(=O)C2C(O)=CC(CC3CCCCC3)=CC12| HBA: | 4 | RingCount: | 4 |
| HBD: | 2 | FractionCSP3: | 0.43 |
| AlogP: | 4.36 | Num_rotatable_bonds: | 2 |
| MolWt: | 338.4 | Num_heavy_atoms: | 25 |
| TPSA: | 74.6 | NumAromaticRings: | 1 |
