Lactuside C
PubChem CID: 13893667
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| Compound Synonyms | 112408-66-9, Lactuside C, (3S)-5beta-(beta-D-Glucopyranosyloxy)-3,3abeta,4,5,9abeta,9balpha-hexahydro-3beta,6,9-trimethylazuleno[4,5-b]furan-2,7-, (3S,3aS,5R,9aS,9bS)-3,6,9-trimethyl-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-2,7-dione, NS00094061 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 143.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC2CC(CC3CCCCC3)CC3C(C)CCC3C2C1 |
| Np Classifier Class | Guaiane sesquiterpenoids |
| Deep Smiles | OC[C@H]O[C@@H]O[C@@H]C[C@H][C@H]C)C=O)O[C@@H]5[C@@H]C=C%10C))C=O)C=C5C))))))))))))))[C@@H][C@H][C@@H]6O))O))O |
| Heavy Atom Count | 30.0 |
| Classyfire Class | Organooxygen compounds |
| Scaffold Graph Node Level | OC1CC2CC(OC3CCCCO3)CC3C(O)CCC3C2O1 |
| Classyfire Subclass | Carbohydrates and carbohydrate conjugates |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 802.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (3S,3aS,5R,9aS,9bS)-3,6,9-trimethyl-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-2,7-dione |
| Veber Rule | False |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | -1.1 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C21H28O9 |
| Scaffold Graph Node Bond Level | O=C1CC2CC(OC3CCCCO3)C=C3C(=O)C=CC3C2O1 |
| Inchi Key | ZUNQUEPUGDYLCG-NHDJOBCSSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | lactuside c |
| Esol Class | Very soluble |
| Functional Groups | CC1=CC(=O)C(=C(C)C)C1, CO, COC(C)=O, CO[C@@H](C)OC |
| Compound Name | Lactuside C |
| Exact Mass | 424.173 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 424.173 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 424.4 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C21H28O9/c1-7-4-11(23)15-9(3)12(5-10-8(2)20(27)30-19(10)14(7)15)28-21-18(26)17(25)16(24)13(6-22)29-21/h4,8,10,12-14,16-19,21-22,24-26H,5-6H2,1-3H3/t8-,10-,12+,13+,14-,16+,17-,18+,19-,21+/m0/s1 |
| Smiles | C[C@H]1[C@@H]2C[C@H](C(=C3[C@@H]([C@H]2OC1=O)C(=CC3=O)C)C)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Sesquiterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Lactuca Sativa (Plant) Rel Props:Reference:ISBN:9788172362461