Glycoside
GD038972
Name:
(2r,3r,4r,6s)-6-{[(2r,3ar,4r,4'r,5's,6s,6'r,7s,7ar)-6-{[(2s,3r,4r,5s,6r)-2-{[(2r,3s,4s,5s,6s)-6-({(2r,3as,3a'r,6s,7r,7' r,7as,7a's)-7'-[(2,4-dihydroxy-6-methylbenzoyl)oxy]-7-hydroxyoctahydro-4h-2,4'-spirobi[[1,3]dioxolo[4,5-c]pyran]-6-yl}ox y)-4-hydroxy-5-methoxy-2-(methoxymethyl)tetrahydro-2h-pyran-3-yl]oxy}-3-hydroxy-5-methoxy-6-methyltetrahydro-2h-pyran-4- yl]oxy}-4',7-dihydroxy-4,6',7a-trimethyloctahydro-4h-spiro[1,3-dioxolo[4,5-c]pyran-2,2'-pyran]-5'-yl]oxy}-4-{[(2r,4s,5r, 6s)-5-methoxy-4,6-dimethyl-4-nitrotetrahydro-2h-pyran-2-yl]oxy}-2-methyltetrahydro-2h-pyran-3-yl 3,5-dichloro-4-hydroxy-2-methoxy-6-methylbenzoate (non-preferred name)Formula:
C72H97O38NCl2Smiles:
COC[C@H]1O[C@H](O[C@@H]2OC[C@H]3O[C@]4(OC[C@@H](OC(=O)c5c(C)cc(O)cc5O)[C@@H]5OCO[C@@H]54)O[C@@H]3[C@@H]2O)[C@@H](OC)[C@@H](O)[C@H]1O[C@H]1O[C@H](C)[C@H](OC)[C@H](O[C@H]2O[C@H](C)[C@@H]3O[C@]4(C[C@@H](O)[C@@H](O[C@@H]5C[C@@H](O[C@@H]6C[C@](C)([N+](=O)[O-])[C@@H](OC)[C@@H](C)O6)[C@@H](OC(=O)c6c(C)c(Cl)c(O)c(Cl)c6OC)[C@@H](C)O5)[C@@H](C)O4)O[C@]3(C)[C@@H]2O)[C@@H]1OAglycone:
CC1OC2(CC(O)C1O)OC1C(C)OC(O)C(O)C1(C)O2.COC1C(C)OC(O)CC1(C)[N+](=O)[O-].COc1c(Cl)c(O)c(Cl)c(C)c1C(=O)O.Cc1cc(O)cc(O)c1C(=O)OC1COC2(OC3COC(O)C(O)C3O2)C2OCOC12Sugarmoiety:
CC1OC(O)CC(O)C1O.COCC1OC(O)C(OC)C(O)C1OC1OC(C)C(OC)C(O)C1OOther Identifiers
Properties
| HBA: | 39 | RingCount: | 13 |
| HBD: | 8 | FractionCSP3: | 0.8 |
| AlogP: | 1.26 | Num_rotatable_bonds: | 21 |
| MolWt: | 1631.42 | Num_heavy_atoms: | 111 |
| TPSA: | 479.1 | NumAromaticRings: | 2 |
Unique Aglycone
AD01374
Formula: C13H22O8
Smiles:
CC1OC2(CC(O)C1O)OC1C(C)OC(O)C(O)C1(C)O2| HBA: | 8 | RingCount: | 3 |
| HBD: | 4 | FractionCSP3: | 1.0 |
| AlogP: | -1.56 | Num_rotatable_bonds: | 0 |
| MolWt: | 306.31 | Num_heavy_atoms: | 21 |
| TPSA: | 117.84 | NumAromaticRings: | 0 |
AD01375
Formula: C8H15O5N
Smiles:
COC1C(C)OC(O)CC1(C)[N+](=O)[O-]| HBA: | 6 | RingCount: | 1 |
| HBD: | 1 | FractionCSP3: | 1.0 |
| AlogP: | 0.16 | Num_rotatable_bonds: | 2 |
| MolWt: | 205.21 | Num_heavy_atoms: | 14 |
| TPSA: | 81.83 | NumAromaticRings: | 0 |
AD01376
Formula: C19H22O12
Smiles:
Cc1cc(O)cc(O)c1C(=O)OC1COC2(OC3COC(O)C(O)C3O2)C2OCOC12| HBA: | 12 | RingCount: | 5 |
| HBD: | 4 | FractionCSP3: | 0.63 |
| AlogP: | -1.15 | Num_rotatable_bonds: | 2 |
| MolWt: | 442.37 | Num_heavy_atoms: | 31 |
| TPSA: | 162.6 | NumAromaticRings: | 1 |
AD01435
Formula: C11H8O4Cl2
Smiles:
COc1c(Cl)c(O)c(Cl)c(C)c1C(=O)O| HBA: | 4 | RingCount: | 1 |
| HBD: | 2 | FractionCSP3: | 0.22 |
| AlogP: | 2.71 | Num_rotatable_bonds: | 2 |
| MolWt: | 251.06 | Num_heavy_atoms: | 15 |
| TPSA: | 66.76 | NumAromaticRings: | 1 |
