Glycoside
GD145745
Name:
19-[(2-amino-1-hydroxy-4-methylpentylidene)amino]-48-({3-[(4-amino-5-hydroxy-4,6-dimethyloxan-2-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl}oxy)-47,49-dichloro-2,18,20,23,26,32,35,37,42,44-decahydroxy-22-[2-(C-hydroxycarbonimidoyl)ethyl]-7,13-dioxa-21,24,27,41,43-pentaazaoctacyclo[26.14.2.2³,â¶.2¹â´,¹â·.1â¸,¹².1²â¹,³³.0¹â°,²âµ.0³â´,³â¹]pentaconta-3,5,8,10,12(48),14,16,20,23,26,29,31,33(45),34(39),35,37,41,43,46,49-icosaene-40-carboxylic acidFormula:
C68H75O24N9Cl2Smiles:
CC(C)CC(N)C(O)=NC1C(O)=NC(CCC(=N)O)C(O)=NC2C(O)=NC3C(O)=NC(C(O)=NC(C(=O)O)c4cc(O)cc(O)c4-c4cc3ccc4O)C(O)c3ccc(c(Cl)c3)Oc3cc2cc(c3OC2OC(CO)C(O)C(O)C2OC2CC(C)(N)C(O)C(C)O2)Oc2ccc(cc2Cl)C1OAglycone:
CC(C)CC(N)C(O)=NC1C(O)=NC(CCC(=N)O)C(O)=NC2C(O)=NC3C(O)=NC(C(O)=NC(C(=O)O)c4cc(O)cc(O)c4-c4cc3ccc4O)C(O)c3ccc(c(Cl)c3)Oc3cc2cc(c3O)Oc2ccc(cc2Cl)C1O.CC1OC(O)CC(C)(N)C1OSugarmoiety:
OCC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 33 | RingCount: | 12 |
| HBD: | 22 | FractionCSP3: | 0.42 |
| AlogP: | 6.33 | Num_rotatable_bonds: | 13 |
| MolWt: | 1449.27 | Num_heavy_atoms: | 101 |
| TPSA: | 566.41 | NumAromaticRings: | 5 |
Unique Aglycone
AD00183
Formula: C7H15O3N
Smiles:
CC1OC(O)CC(C)(N)C1O| HBA: | 4 | RingCount: | 1 |
| HBD: | 4 | FractionCSP3: | 1.0 |
| AlogP: | -0.81 | Num_rotatable_bonds: | 0 |
| MolWt: | 161.2 | Num_heavy_atoms: | 11 |
| TPSA: | 75.71 | NumAromaticRings: | 0 |
AD58480
Formula: C55H52O17N8Cl2
Smiles:
CC(C)CC(N)C(O)=NC1C(O)=NC(CCC(=N)O)C(O)=NC2C(O)=NC3C(O)=NC(C(O)=NC(C(=O)O)c4cc(O)cc(O)c4-c4cc3ccc4O)C(O)c3ccc(c(Cl)c3)Oc3cc2cc(c3O)Oc2ccc(cc2Cl)C1O| HBA: | 25 | RingCount: | 10 |
| HBD: | 17 | FractionCSP3: | 0.28 |
| AlogP: | 8.62 | Num_rotatable_bonds: | 8 |
| MolWt: | 1143.94 | Num_heavy_atoms: | 80 |
| TPSA: | 442.78 | NumAromaticRings: | 5 |
