Xyloccensin K
PubChem CID: 5459293
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| Compound Synonyms | Xyloccensin K, 173693-50-0, DTXSID90420071, Methyl 2-[(2R,5S,6S,10S,11S,13R,16S)-6-(furan-3-yl)-10-hydroxy-1,5,15,15-tetramethyl-8,17-dioxo-7,18-dioxapentacyclo[11.3.1.111,14.02,11.05,10]octadecan-16-yl]acetate, NSC688729, Methyl 2-((1S,2R,5S,6R,10S,11S,13S,14R,16S)-6-(furan-3-yl)-10-hydroxy-1,5,15,15-tetramethyl-8,17-dioxo-7,18-dioxapentacyclo(11.3.1.1,.0,.0,)octadecan-16-yl)acetic acid, methyl 2-((2R,5S,6S,10S,11S,13R,16S)-6-(furan-3-yl)-10-hydroxy-1,5,15,15-tetramethyl-8,17-dioxo-7,18-dioxapentacyclo(11.3.1.111,14.02,11.05,10)octadecan-16-yl)acetate, Methyl 2-[(1S,2R,5S,6R,10S,11S,13S,14R,16S)-6-(furan-3-yl)-10-hydroxy-1,5,15,15-tetramethyl-8,17-dioxo-7,18-dioxapentacyclo[11.3.1.1,.0,.0,]octadecan-16-yl]acetic acid, DTXCID60370918 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 112.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC(C2CCCC2)C2CCC3C4CCC5CC3(CC5C4C)C2C1 |
| Np Classifier Class | Limonoids |
| Deep Smiles | COC=O)C[C@H]CC)C)CO[C@][C@@H]C7C)C=O)[C@@H]7C6))))CC[C@@][C@@]6O)CC=O)O[C@H]6cccoc5))))))))))C |
| Heavy Atom Count | 35.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CC2C(CCC3C4CCC5OC32CC5C4O)C(C2CCOC2)O1 |
| Classyfire Subclass | Triterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 992.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | methyl 2-[(2R,5S,6S,10S,11S,13R,16S)-6-(furan-3-yl)-10-hydroxy-1,5,15,15-tetramethyl-8,17-dioxo-7,18-dioxapentacyclo[11.3.1.111,14.02,11.05,10]octadecan-16-yl]acetate |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 1.9 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C27H34O8 |
| Scaffold Graph Node Bond Level | O=C1CC2C(CCC3C4CCC5OC32CC5C4=O)C(c2ccoc2)O1 |
| Inchi Key | OQQDWKJSAQRSAX-HUQJEXLBSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | xyloccensin k |
| Esol Class | Soluble |
| Functional Groups | CC(=O)OC, CC(C)=O, CO, COC, COC(C)=O, coc |
| Compound Name | Xyloccensin K |
| Exact Mass | 486.225 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 486.225 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 486.6 |
| 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/C27H34O8/c1-23(2)17(10-18(28)32-5)25(4)16-6-8-24(3)21(14-7-9-33-13-14)34-19(29)12-27(24,31)26(16)11-15(20(25)30)22(23)35-26/h7,9,13,15-17,21-22,31H,6,8,10-12H2,1-5H3/t15-,16+,17-,21-,22?,24-,25?,26-,27-/m0/s1 |
| Smiles | C[C@@]12CC[C@H]3[C@]4([C@@]1(CC(=O)O[C@H]2C5=COC=C5)O)C[C@@H]6C(O4)C([C@@H](C3(C6=O)C)CC(=O)OC)(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 Xylocarpus Granatum (Plant) Rel Props:Reference:ISBN:9788172363093 - 2. Outgoing r'ship
FOUND_INto/from Xylocarpus Moluccensis (Plant) Rel Props:Reference:ISBN:9788172363093