Euglobal G3
PubChem CID: 164300
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| Compound Synonyms | Euglobal G3, SCHEMBL135155, CHEMBL1800847, (1'R,2R,5'S)-5,7-dihydroxy-6',6'-dimethyl-6-(3-methylbutanoyl)spiro[3,4-dihydrochromene-2,2'-bicyclo[3.1.1]heptane]-8-carbaldehyde |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 83.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2CC3(CCC4CC3C4)CCC2C1 |
| Np Classifier Class | Phloroglucinol-terpene hybrids |
| Deep Smiles | O=CccO[C@@]CCc6ccc%10O))C=O)CCC)C)))))O)))))CC[C@H]C[C@@H]6C4C)C |
| Heavy Atom Count | 28.0 |
| Classyfire Class | Benzene and substituted derivatives |
| Scaffold Graph Node Level | C1CCC2OC3(CCC4CC3C4)CCC2C1 |
| Classyfire Subclass | Butyrophenones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 643.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (1'R,2R,5'S)-5,7-dihydroxy-6',6'-dimethyl-6-(3-methylbutanoyl)spiro[3,4-dihydrochromene-2,2'-bicyclo[3.1.1]heptane]-8-carbaldehyde |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 5.3 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C23H30O5 |
| Scaffold Graph Node Bond Level | c1ccc2c(c1)CCC1(CCC3CC1C3)O2 |
| Inchi Key | XREJXBXJCWWRFP-OLJPZDALSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | euglobal g3 |
| Esol Class | Moderately soluble |
| Functional Groups | cC(C)=O, cC=O, cO, cOC |
| Compound Name | Euglobal G3 |
| Exact Mass | 386.209 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 386.209 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 386.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C23H30O5/c1-12(2)9-16(25)18-19(26)14-6-8-23(28-21(14)15(11-24)20(18)27)7-5-13-10-17(23)22(13,3)4/h11-13,17,26-27H,5-10H2,1-4H3/t13-,17+,23+/m0/s1 |
| Smiles | CC(C)CC(=O)C1=C(C(=C2C(=C1O)CC[C@]3(O2)CC[C@H]4C[C@@H]3C4(C)C)C=O)O |
| Np Classifier Biosynthetic Pathway | Polyketides, Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Phloroglucinols |
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