Limonin 17-beta-D-glucopyranoside
PubChem CID: 24820753
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| Compound Synonyms | Limonin glucoside, Limonin 17-beta-D-glucopyranoside, Glucosyl-limonin, 123564-61-4, limonin 17-beta-D-glucoside, beta-D-glucosyl-limonin, CCRIS 6986, (1R,2R,2'S,5S,6R,7R,10R,13S)-5-[(S)-furan-3-yl-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-5,7,11,11-tetramethyl-8,15-dioxospiro[12,16-dioxatetracyclo[8.7.0.01,13.02,7]heptadecane-6,3'-oxirane]-2'-carboxylic acid, 9553Q8Z7PF, (3'S,4aS,6aR,8aR,9R,10S,12aR,12bR)-10-[(R)-furan-3-yl(beta-D-glucopyranosyloxy)methyl]-6,6,8a,10-tetramethyl-3,8-dioxodecahydro-3H,6H-spiro[naphtho[1',2':3,4]furo[3,2-c]pyran-9,2'-oxirane]-3'-carboxylic acid, UNII-9553Q8Z7PF, Limonin 17-O-beta-D-glucoside, CHEBI:16063, AKOS040748750, DA-62129, HY-125354, CS-0090661, LIMONIN 17-.BETA.-D-GLUCOPYRANOSIDE, C06740, G91455, LIMONOIC ACID, 17-O-.BETA.-D-GLUCOPYRANOSYL-, .DELTA.-LACTONE, (2AR,3'S,4AS,5R,6S,8AR,8BR,12AS)-6-((S)-3-FURANYL(.BETA.-D-GLUCOPYRANOSYLOXY)METHYL)DECAHYDRO-2,2,4A,6-TETRAMETHYL-4,11-DIOXOSPIRO(9H,11H-NAPHTHO(1',2':3,4)FURO(3,2-C)PYRAN-5(2H),2'-OXIRANE)-3'-CARBOXYLIC ACID, SPIRO(9H,11H-NAPHTHO(1',2':3,4)FURO(3,2-C)PYRAN-5(2H),2'-OXIRANE)-3'-CARBOXYLIC ACID, 6-((S)-3-FURANYL(.BETA.-D-GLUCOPYRANOSYLOXY)METHYL)DECAHYDRO-2,2,4A,6-TETRAMETHYL-4,11-DIOXO-, (2AR,3'S,4AS,5R,6S,8AR,8BR,12AS)- |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 215.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCC23C(CCC2CC(C)C2C3CCC(C(CC3CCCCC3)C3CCCC3)C23CC3)C1 |
| Np Classifier Class | Limonoids |
| Deep Smiles | OC[C@H]O[C@@H]O[C@H][C@]C)CC[C@H][C@@][C@]6O[C@@H]3C=O)O)))))C)C=O)C[C@@H][C@@]6COC=O)C[C@@H]6OC9C)C)))))))))))))))))ccocc5)))))))[C@@H][C@H][C@@H]6O))O))O |
| Heavy Atom Count | 46.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CC2OCC3CC(O)C4C(CCC(C(OC5CCCCO5)C5CCOC5)C45CO5)C32CO1 |
| Classyfire Subclass | Triterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1290.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 14.0 |
| Iupac Name | (1R,2R,2'S,5S,6R,7R,10R,13S)-5-[(S)-furan-3-yl-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-5,7,11,11-tetramethyl-8,15-dioxospiro[12,16-dioxatetracyclo[8.7.0.01,13.02,7]heptadecane-6,3'-oxirane]-2'-carboxylic acid |
| Class | Prenol lipids |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | -0.6 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Triterpenoids |
| Gsk 4 400 Rule | False |
| Molecular Formula | C32H42O14 |
| Scaffold Graph Node Bond Level | O=C1CC2OCC3CC(=O)C4C(CCC(C(OC5CCCCO5)c5ccoc5)C45CO5)C32CO1 |
| Inchi Key | FYIKIBQJAJRKQM-WNCNYDOCSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 6.0 |
| Synonyms | beta-D-Glucosyl-limonin, Glucosyl-limonin, Limonin 17-beta-D-glucopyranoside, b-D-Glucosyl-limonin, Β-D-glucosyl-limonin, Limonin 17-b-D-glucopyranoside, Limonin 17-β-D-glucopyranoside, Limonin 17-b-D-glucoside, Limonin 17-β-D-glucoside, Limonin 17-beta-D-glucoside, 17-β-d-glucopyranosides of limonin, limonin-17-beta-d-glucopyranoside, limonin-17beta-d-glucoside |
| Esol Class | Soluble |
| Functional Groups | CC(C)=O, CO, COC, COC(C)=O, CO[C@@H](C)OC, C[C@]1(C)O[C@@H]1C(=O)O, coc |
| Compound Name | Limonin 17-beta-D-glucopyranoside |
| Kingdom | Organic compounds |
| Exact Mass | 650.257 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 650.257 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 650.7 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 14.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C32H42O14/c1-28(2)17-9-18(34)30(4)16(31(17)13-42-20(35)10-19(31)45-28)5-7-29(3,32(30)25(46-32)26(39)40)24(14-6-8-41-12-14)44-27-23(38)22(37)21(36)15(11-33)43-27/h6,8,12,15-17,19,21-25,27,33,36-38H,5,7,9-11,13H2,1-4H3,(H,39,40)/t15-,16+,17+,19+,21-,22+,23-,24+,25-,27+,29+,30+,31-,32-/m1/s1 |
| Smiles | C[C@]1(CC[C@H]2[C@]([C@@]13[C@H](O3)C(=O)O)(C(=O)C[C@@H]4[C@@]25COC(=O)C[C@@H]5OC4(C)C)C)[C@H](C6=COC=C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Taxonomy Direct Parent | Limonoids |
| Np Classifier Superclass | Triterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Citrus Aurantium (Plant) Rel Props:Reference:ISBN:9788172362089; ISBN:9788185042145 - 2. Outgoing r'ship
FOUND_INto/from Citrus Limon (Plant) Rel Props:Reference:ISBN:9788185042145 - 3. Outgoing r'ship
FOUND_INto/from Citrus Paradisi (Plant) Rel Props:Reference:ISBN:9788185042145 - 4. Outgoing r'ship
FOUND_INto/from Citrus Reticulata (Plant) Rel Props:Reference:ISBN:9788185042145 - 5. Outgoing r'ship
FOUND_INto/from Citrus Sinensis (Plant) Rel Props:Reference:ISBN:9788185042145