Deoxylimonin
PubChem CID: 100026
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| Compound Synonyms | DESOXYLIMONIN, Deoxylimonin, 989-23-1, NSC 314317, AI3-37933, 18-(furan-3-yl)-9,9,13,19-tetramethyl-4,8,17-trioxapentacyclo[11.8.0.02,7.02,10.014,19]henicos-14-ene-5,12,16-trione, Limonoic acid, 14,15-deepoxy-14,15-dehydro-, di-delta-lactone, DTXSID20912999, CHEBI:168480, NSC314317, NSC-314317, DA-72667, XD161699, NS00015861, 1-(Furan-3-yl)-4b,7,7,14a-tetramethyl-6a,7,12b,13,14,14a-hexahydro-1H,8aH,12H-pyrano[4'',3'':2',3']furo[3',4':5,6]naphtho[2,1-c]pyran-3,5,10(4bH,6H,9H)-trione, 18-(uran-3-yl)-9,9,13,19-tetramethyl-4,8,17-trioxapentacyclo[11.8.0.02,7.02,10.014,19]henicos-14-ene-5,12,16-trione |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 92.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC(C2CCCC2)C2CCC3C(C(C)CC4CCC5CC(C)CCC543)C2C1 |
| Np Classifier Class | Limonoids |
| Deep Smiles | O=COCCCC6)OCC5CC=O)CC9CCCC6=CC=O)OC6ccocc5))))))))))C)))))C)))))C)C |
| Heavy Atom Count | 33.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Description | Isolated from grapefruit seeds. Desoxylimonin is found in citrus. |
| Scaffold Graph Node Level | OC1CC2OCC3CC(O)C4C5CC(O)OC(C6CCOC6)C5CCC4C32CO1 |
| Classyfire Subclass | Steroid lactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 968.0 |
| Database Name | fooddb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 18-(furan-3-yl)-9,9,13,19-tetramethyl-4,8,17-trioxapentacyclo[11.8.0.02,7.02,10.014,19]henicos-14-ene-5,12,16-trione |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 2.2 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C26H30O7 |
| Scaffold Graph Node Bond Level | O=C1C=C2C(CCC3C2C(=O)CC2COC4CC(=O)OCC243)C(c2ccoc2)O1 |
| Inchi Key | QUTATOGBENCRSS-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | Deoxylimonin, Desoxylimonin, deoxylimonin |
| Esol Class | Moderately soluble |
| Functional Groups | CC(C)=O, CC1=CC(=O)OCC1, COC, COC(C)=O, coc |
| Compound Name | Deoxylimonin |
| Exact Mass | 454.199 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 454.199 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 454.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C26H30O7/c1-23(2)16-9-18(27)25(4)15(26(16)13-31-20(28)11-19(26)33-23)5-7-24(3)17(25)10-21(29)32-22(24)14-6-8-30-12-14/h6,8,10,12,15-16,19,22H,5,7,9,11,13H2,1-4H3 |
| Smiles | CC1(C2CC(=O)C3(C(C24COC(=O)CC4O1)CCC5(C3=CC(=O)OC5C6=COC=C6)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 Citrus Maxima (Plant) Rel Props:Reference:ISBN:9788185042138