Glycoside
GD117604
Name:
4-[(4-{[1-(2-aminopiperidin-1-ium-4-yl)cyclopentyl]methyl}-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]-5-hydroxy-7-{[3-(hydroxymethyl)cyclohexyl]methyl}-9,10-dioxo-1,2,3,4,4a,8a,9,9a,10,10a-decahydroanthracen-1-ylFormula:
C39H42O10N2Smiles:
Nc1cc(C2(CC3(O)C(O)C(CO)OC(Oc4cccc5c4C(=O)C4C(O)=CC(Cc6cccc(CO)c6)=CC4C5=[O+])C3O)CCCC2)ccn1Aglycone:
CC1(c2ccnc(N)c2)CCCC1.O=C1c2c(O)cccc2C(=[OH+])C2C=C(Cc3cccc(CO)c3)C=C(O)C12Sugarmoiety:
OCC1OC(O)C(O)C(O)(O)C1OOther Identifiers
Properties
| HBA: | 12 | RingCount: | 7 |
| HBD: | 8 | FractionCSP3: | 0.41 |
| AlogP: | 2.84 | Num_rotatable_bonds: | 9 |
| MolWt: | 698.77 | Num_heavy_atoms: | 51 |
| TPSA: | 215.72 | NumAromaticRings: | 3 |
Unique Aglycone
AD46913
Formula: C11H16N2
Smiles:
CC1(c2ccnc(N)c2)CCCC1| HBA: | 2 | RingCount: | 2 |
| HBD: | 2 | FractionCSP3: | 0.55 |
| AlogP: | 2.5 | Num_rotatable_bonds: | 1 |
| MolWt: | 176.26 | Num_heavy_atoms: | 13 |
| TPSA: | 38.91 | NumAromaticRings: | 1 |
AD46914
Formula: C22H19O5
Smiles:
O=C1c2c(O)cccc2C(=[OH+])C2C=C(Cc3cccc(CO)c3)C=C(O)C12| HBA: | 5 | RingCount: | 4 |
| HBD: | 4 | FractionCSP3: | 0.18 |
| AlogP: | 2.83 | Num_rotatable_bonds: | 3 |
| MolWt: | 363.39 | Num_heavy_atoms: | 27 |
| TPSA: | 99.16 | NumAromaticRings: | 2 |
