Bruceine I
PubChem CID: 21126551
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| Compound Synonyms | Bruceine I, 130705-31-6, Picras-3-en-21-oic acid, 13,20-epoxy-3,11,12-trihydroxy-2,16-dioxo-, ethyl ester, (11beta,12alpha)-, ethyl (1R,2R,6R,8R,13S,14R,15R,16S,17S)-10,15,16-trihydroxy-9,13-dimethyl-4,11-dioxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-17-carboxylate |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 140.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCC2CC3CC(C)CC4C5CCC(C2C1)C34CC5 |
| Np Classifier Class | Quassinoids |
| Deep Smiles | CCOC=O)[C@]OC[C@@][C@H]5CC=O)O[C@@H]6C[C@@H][C@][C@H]%10[C@H][C@@H]%15O))O)))C)CC=O)C=C6C))O |
| Heavy Atom Count | 31.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CCC2CC3OC(O)CC4C5CCC(C2C1)C34CO5 |
| Classyfire Subclass | Terpene lactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 911.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | ethyl (1R,2R,6R,8R,13S,14R,15R,16S,17S)-10,15,16-trihydroxy-9,13-dimethyl-4,11-dioxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-17-carboxylate |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | -0.2 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C22H28O9 |
| Scaffold Graph Node Bond Level | O=C1C=CC2CC3OC(=O)CC4C5CCC(C2C1)C34CO5 |
| Inchi Key | CMVMKMSNNMBUMZ-UTQVZMMYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | bruceine i |
| Esol Class | Soluble |
| Functional Groups | CC(=O)C(O)=C(C)C, CC(=O)OC, CO, COC, COC(C)=O |
| Compound Name | Bruceine I |
| Exact Mass | 436.173 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 436.173 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 436.5 |
| 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/C22H28O9/c1-4-29-19(28)22-12-6-14(24)31-13-5-10-9(2)15(25)11(23)7-20(10,3)17(16(26)18(22)27)21(12,13)8-30-22/h10,12-13,16-18,25-27H,4-8H2,1-3H3/t10-,12+,13+,16+,17+,18-,20-,21+,22-/m0/s1 |
| Smiles | CCOC(=O)[C@@]12[C@@H]3CC(=O)O[C@H]4[C@]3(CO1)[C@H]([C@H]([C@@H]2O)O)[C@]5(CC(=O)C(=C([C@@H]5C4)C)O)C |
| 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