Brucein E
PubChem CID: 122785
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| Compound Synonyms | Bruceine E, Brucein E, 21586-90-3, (1R,2R,3R,6R,8S,11S,12S,13S,14R,15R,16S,17S)-2,3,11,12,15,16-Hexahydroxy-9,13,17-trimethyl-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-en-4-one, WST 63, BRN 1408951, DTXSID20944194, WAA58690, 5H-3,11c-beta-(Epoxymethano)phenanthro(10,1-bc)pyran-5-one, 1,2,3,3a,4,6a-beta,7,7a-alpha,10,11,11a,11b-alpha-dodecahydro-1-beta,2-alpha,3a-beta,4-beta,10-alpha,11-beta-hexahydroxy-3-alpha,8,11a-beta-trimethyl-, (+)-, Picras-3-en-16-one, 13,20-epoxy-1,2,11,12,14,15-hexahydroxy-, (1beta,2alpha,11beta,12alpha,15beta)-, 1,2,11,12,14,15-Hexahydroxy-13,20-epoxypicras-3-en-16-one, (1R,2R,3R,6R,8S,11S,12S,13S,14R,15R,16S,17S)-2,3,11,12,15,16-HEXAHYDROXY-9,13,17-TRIMETHYL-5,18-DIOXAPENTACYCLO[12.5.0.0(1),?.0(2),(1)?.0?,(1)(3)]NONADEC-9-EN-4-ONE |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 157.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC2CC3CCCCC3C3CCC4CCC23C4C1 |
| Np Classifier Class | Quassinoids |
| Deep Smiles | O[C@H]C=CC)[C@H][C@@][C@@H]6O))C)[C@H][C@@H]O)[C@H]O)[C@][C@][C@@]6[C@@H]C%10)OC=O)[C@@H]6O)))))CO5)))O))C |
| Heavy Atom Count | 29.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CC2C3CCC4C5CCCCC5CC(O1)C24CO3 |
| Classyfire Subclass | Terpene lactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 814.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | (1R,2R,3R,6R,8S,11S,12S,13S,14R,15R,16S,17S)-2,3,11,12,15,16-hexahydroxy-9,13,17-trimethyl-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-en-4-one |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | -2.8 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C20H28O9 |
| Scaffold Graph Node Bond Level | O=C1CC2C3CCC4C5CCC=CC5CC(O1)C24CO3 |
| Inchi Key | ZBXITHPYBBXZRG-ZOKABGNJSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | brucein e, bruceine e |
| Esol Class | Very soluble |
| Functional Groups | CC(C)=CC, CO, COC, COC(C)=O |
| Compound Name | Brucein E |
| Exact Mass | 412.173 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 412.173 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 412.4 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C20H28O9/c1-7-4-9(21)13(23)17(2)8(7)5-10-19-6-28-18(3,14(24)11(22)12(17)19)20(19,27)15(25)16(26)29-10/h4,8-15,21-25,27H,5-6H2,1-3H3/t8-,9-,10+,11+,12+,13+,14-,15-,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@H]([C@@H]([C@@]([C@@]4([C@H](C(=O)O3)O)O)(OC5)C)O)O)C)O)O |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Triterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Brucea Javanica (Plant) Rel Props:Reference:ISBN:9788185042084; ISBN:9788185042145