Spathulin
PubChem CID: 12442910
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| Compound Synonyms | Spathulin, NSC 85250, Ambros-11(13)-en-12-oic acid, 2,4,6,8,9-pentahydroxy-, 12,8-lactone, 6,9-diacetate, 4,9-Bis(acetyloxy)decahydro-5,7-dihydroxy-4a,8-dimethyl-3-methyleneazuleno(6,5-b)furan-2(3H)-one (3aS-(3aalpha,4beta,4abeta,5alpha,7alpha,7aalpha,8alpha,9beta,9abeta))-, Azuleno(6,5-b)furan-2(3H)-one, 4,9-bis(acetyloxy)decahydro-5,7-dihydroxy-4a,8-dimethyl-3-methylene-, (3aS,4R,4aS,5R,7S,7aS,8S,9R,9aR)-, Azuleno(6,5-b)furan-2(3H)-one, 4,9-bis(acetyloxy)decahydro-5,7-dihydroxy-4a,8-dimethyl-3-methylene-, (3aS-(3aalpha,4beta,4abeta,5alpha,7alpha,7aalpha,8alpha,9beta,9abeta))-, ((3aR,4R,5S,5aS,6S,8R,8aS,9R,9aS)-9-acetyloxy-6,8-dihydroxy-5,8a-dimethyl-1-methylidene-2-oxo-4,5,5a,6,7,8,9,9a-octahydro-3aH-azuleno(6,7-b)furan-4-yl) acetate, [(3aR,4R,5S,5aS,6S,8R,8aS,9R,9aS)-9-acetyloxy-6,8-dihydroxy-5,8a-dimethyl-1-methylidene-2-oxo-4,5,5a,6,7,8,9,9a-octahydro-3aH-azuleno[6,7-b]furan-4-yl] acetate, (4-Acetyloxy-6,8-dihydroxy-5,8a-dimethyl-1-methylidene-2-oxo-4,5,5a,6,7,8,9,9a-octahydro-3ah-azuleno[6,5-b]furan-9-yl)acetate |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 119.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC2CCC3CCCC3CC2C1C |
| Np Classifier Class | Pseudoguaiane sesquiterpenoids |
| Deep Smiles | CC=O)O[C@H][C@@H]OC=O)C=C)[C@H]5[C@H][C@][C@H][C@@H]%10C))[C@@H]O)C[C@H]5O)))))C))OC=O)C |
| Heavy Atom Count | 27.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | CC1C(O)OC2CCC3CCCC3CC21 |
| Classyfire Subclass | Terpene lactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 687.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | [(3aR,4R,5S,5aS,6S,8R,8aS,9R,9aS)-9-acetyloxy-6,8-dihydroxy-5,8a-dimethyl-1-methylidene-2-oxo-4,5,5a,6,7,8,9,9a-octahydro-3aH-azuleno[6,7-b]furan-4-yl] acetate |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 0.9 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C19H26O8 |
| Scaffold Graph Node Bond Level | C=C1C(=O)OC2CCC3CCCC3CC12 |
| Inchi Key | DBJWOTDYVYVATC-DWVBCWGVSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | spathulin |
| Esol Class | Soluble |
| Functional Groups | C=C1CCOC1=O, CC(=O)OC, CO |
| Compound Name | Spathulin |
| Exact Mass | 382.163 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 382.163 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 382.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C19H26O8/c1-7-13-16(27-18(7)24)15(25-9(3)20)8(2)14-11(22)6-12(23)19(14,5)17(13)26-10(4)21/h8,11-17,22-23H,1,6H2,2-5H3/t8-,11-,12+,13+,14+,15+,16+,17+,19+/m0/s1 |
| Smiles | C[C@H]1[C@@H]2[C@H](C[C@H]([C@]2([C@@H]([C@H]3[C@H]([C@@H]1OC(=O)C)OC(=O)C3=C)OC(=O)C)C)O)O |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Sesquiterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Gaillardia Aristata (Plant) Rel Props:Reference:ISBN:9788185042084 - 2. Outgoing r'ship
FOUND_INto/from Gaillardia Pulchella (Plant) Rel Props:Reference:ISBN:9788185042084