7-Deacetoxy-7-oxogedunin
PubChem CID: 71300386
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| Compound Synonyms | 7-deacetoxy-7-oxogedunin, 16,17-Seco-24-nor-5alpha,13alpha,14beta,17alpha-chola-1,20,22-trien-16-oic acid, 14,15beta:21,23-diepoxy-17-hydroxy-4,4,8-trimethyl-3,7-dioxo-, delta-lactone, D-Homo-24-nor-17-oxachola-1,20,22-triene-3,7,16-dione, 14,15:21,23-diepoxy-4,4,8-trimethyl-, (5alpha,13alpha,14beta,15beta,17aalpha)- |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 86.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2C(C1)CC(C)C1C2CCC2C(C3CCCC3)CC(C)C3CC321 |
| Np Classifier Class | Limonoids |
| Deep Smiles | O=CO[C@@H]cccoc5)))))[C@][C@][C@@H]6O3))[C@]C)C=O)C[C@@H][C@]C6CC%10)))C)C=CC=O)C6C)C)))))))))))C |
| Heavy Atom Count | 32.0 |
| Classyfire Class | Naphthopyrans |
| Scaffold Graph Node Level | OC1CCC2C(C1)CC(O)C1C2CCC2C(C3CCOC3)OC(O)C3OC231 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 967.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (1R,2R,4S,7S,8S,12S,17R)-7-(furan-3-yl)-1,8,12,16,16-pentamethyl-3,6-dioxapentacyclo[9.8.0.02,4.02,8.012,17]nonadec-13-ene-5,15,19-trione |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 3.3 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C26H30O6 |
| Scaffold Graph Node Bond Level | O=C1C=CC2C(C1)CC(=O)C1C2CCC2C(c3ccoc3)OC(=O)C3OC321 |
| Inchi Key | PMISPNORJONCHB-LLWDQIFWSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | 7-deacetoxy-7-oxogedunin, 7-deacetyl -7-oxogedunin, 7-deacetyl-7-oxogedunin, gedunin, 7-deacetoxy-7 oxo, gedunin, 7-deacetyl -7-oxo, gedunin, 7-oxo, 7-deacetyl |
| Esol Class | Moderately soluble |
| Functional Groups | CC(=O)C=CC, CC(C)=O, C[C@]12CCOC(=O)[C@H]1O2, coc |
| Compound Name | 7-Deacetoxy-7-oxogedunin |
| Exact Mass | 438.204 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 438.204 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 438.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C26H30O6/c1-22(2)16-12-18(28)25(5)15(23(16,3)9-7-17(22)27)6-10-24(4)19(14-8-11-30-13-14)31-21(29)20-26(24,25)32-20/h7-9,11,13,15-16,19-20H,6,10,12H2,1-5H3/t15?,16-,19-,20+,23+,24-,25-,26+/m0/s1 |
| Smiles | C[C@@]12CCC3[C@]4(C=CC(=O)C([C@@H]4CC(=O)[C@]3([C@@]15[C@H](O5)C(=O)O[C@H]2C6=COC=C6)C)(C)C)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Triterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Azadirachta Indica (Plant) Rel Props:Reference:ISBN:9788171360536; ISBN:9788172360818; ISBN:9788185042084 - 2. Outgoing r'ship
FOUND_INto/from Swietenia Mahagoni (Plant) Rel Props:Reference:ISBN:9788185042145