Gedunin deacetyl-
PubChem CID: 1885
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| Compound Synonyms | 7-Deacetoxy-7-hydroxygedunin, GEDUNIN DEACETYL-, NSC309912, CHEMBL1981983, DTXSID80908212, HCEYJYMNIQHPPK-UHFFFAOYSA-N, NSC-309912, 16,17-Seco-24-nor-5.alpha.,13.alpha.,14.beta.,17.alpha.-chola-1,20,22-trien-16-oic acid, 14,15.beta.:21,23-diepoxy-7.alpha.,17-dihydroxy-4,4,8-trimethyl-3-oxo-, 16,17-lactone, D-Homo-24-nor-17-oxachola-1,20,22-triene-3,16-dione, 14,15:21,23-diepoxy-7-hydroxy-4,4,8-trimethyl-, (5.alpha.,7.alpha.,13.alpha.,14.beta.,15.beta.,17a.alpha.)-, NCI60_002663, 1-(3-Furyl)-5-hydroxy-4b,7,7,10a,12a-pentamethyl-1,5,6,6a,7,10a,10b,11,12,12a-decahydronaphtho[2,1-f]oxireno[2,3-d]isochromene-3,8(3ah,4bh)-dione #, 10-(Furan-3-yl)-6-hydroxy-4,4,6a,10a,12b-pentamethyl-4a,5,6,6a,10,10a,11,12,12a,12b-decahydrooxireno[c]phenanthro[1,2-d]pyran-3,8(4H,7aH)-dione, 16,13.alpha.,14.beta.,17.alpha.-chola-1,20,22-trien-16-oic acid, 14,15.beta.:21,23-diepoxy-7.alpha.,17-dihydroxy-4,4,8-trimethyl-3-oxo-, 16,17-lactone, D-Homo-24-nor-17-oxachola-1,22-triene-3,16-dione, 14,15:21,23-diepoxy-7-hydroxy-4,4,8-trimethyl-, (5.alpha.,7.alpha.,13.alpha.,14.beta.,15.beta.,17a.alpha.)- |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 89.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2C(CCC3C2CCC2C(C4CCCC4)CC(C)C4CC423)C1 |
| Np Classifier Class | Limonoids |
| Deep Smiles | O=COCcccoc5)))))CCC6O3))CC)CO)CCCC6CC%10)))C)C=CC=O)C6C)C)))))))))))C |
| Heavy Atom Count | 32.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CCC2C(CCC3C2CCC2C(C4CCOC4)OC(O)C4OC324)C1 |
| Classyfire Subclass | Triterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 925.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 7-(furan-3-yl)-19-hydroxy-1,8,12,16,16-pentamethyl-3,6-dioxapentacyclo[9.8.0.02,4.02,8.012,17]nonadec-13-ene-5,15-dione |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.6 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C26H32O6 |
| Scaffold Graph Node Bond Level | O=C1C=CC2C(CCC3C2CCC2C(c4ccoc4)OC(=O)C4OC423)C1 |
| Inchi Key | HCEYJYMNIQHPPK-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | deacetyl gedunin, desacetyl gedunin |
| Esol Class | Moderately soluble |
| Functional Groups | CC12CCOC(=O)C1O2, CC=CC(C)=O, CO, coc |
| Compound Name | Gedunin deacetyl- |
| Exact Mass | 440.22 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 440.22 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 440.5 |
| 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/C26H32O6/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/h7-9,11,13,15-16,18-20,28H,6,10,12H2,1-5H3 |
| Smiles | CC1(C2CC(C3(C(C2(C=CC1=O)C)CCC4(C35C(O5)C(=O)OC4C6=COC=C6)C)C)O)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:9780896038776