Shinjulactone A
PubChem CID: 460537
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| Compound Synonyms | Shinjulactone A, 89353-91-3, Picrasa-3,13(21)-dien-16-one, 11,20-epoxy-1,2,11,12-tetrahydroxy-, (1beta,2alpha,11beta,12alpha), DTXSID201008764, 1,2,11,12-Tetrahydroxy-11,20-epoxypicrasa-3,13(21)-dien-16-one, Picrasa-3,13(21)-dien-16-one, 11,20-epoxy-1,2,11,12-tetrahydroxy-, (1.beta.,2.alpha.,11.beta.,12.alpha.) |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 116.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC2CC3CCCCC3C3C4CCC23C(C1)C(C)C4 |
| Np Classifier Class | Quassinoids |
| Deep Smiles | O=CO[C@@H]C[C@H]C=C[C@@H][C@H][C@@]6[C@@H][C@]%10[C@@H]C%14)C=C)[C@H][C@@]6OC7))O))O))))))C))O))O)))C |
| Heavy Atom Count | 27.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | CC1CC2OCC34C(CC5CCCCC5C23)OC(O)CC14 |
| Classyfire Subclass | Terpene lactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 776.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (1S,4R,5R,7S,11R,13S,16S,17S,18S,19R)-4,5,16,17-tetrahydroxy-14,18-dimethyl-6-methylidene-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-en-9-one |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | -1.5 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C20H26O7 |
| Scaffold Graph Node Bond Level | C=C1CC2OCC34C(CC5C=CCCC5C23)OC(=O)CC14 |
| Inchi Key | RSGAOKBKALIZEE-UBJSMSQJSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | shinjulactone a |
| Esol Class | Very soluble |
| Functional Groups | C=C(C)C, CC(=O)OC, CC(C)=CC, CO, CO[C@](C)(C)O |
| Compound Name | Shinjulactone A |
| Exact Mass | 378.168 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 378.168 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 378.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C20H26O7/c1-8-4-12(21)16(24)18(3)10(8)5-13-19-7-26-20(25,17(18)19)15(23)9(2)11(19)6-14(22)27-13/h4,10-13,15-17,21,23-25H,2,5-7H2,1,3H3/t10-,11-,12-,13+,15+,16+,17+,18+,19+,20-/m0/s1 |
| Smiles | CC1=C[C@@H]([C@H]([C@]2([C@H]1C[C@@H]3[C@]45[C@@H]2[C@]([C@@H](C(=C)[C@@H]4CC(=O)O3)O)(OC5)O)C)O)O |
| 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 Ailanthus Altissima (Plant) Rel Props:Reference:https://doi.org/10.2174/0929867033456729