8-(3,4-dihydroxybenzoyl)-3,4a-bis[(2E)-3,7-dimethylocta-2,6-dienyl]-2,2-dimethyl-6-(3-methylbut-2-enyl)-3,4-dihydrochromene-5,7-dione
PubChem CID: 90470517
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 101.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC(C)C(C(C)C2CCCCC2)C2CCCCC12 |
| Np Classifier Class | Polyprenylated cyclic polyketides (Hop meroterpenoids) |
| Deep Smiles | C/C=CCCCCC/C=C/CCC=CC)C)))))C))))C=O)CCC=CC)C))))C=O)C=C6OC%10C)C))))C=O)cccccc6)O))O)))))))))))))))/CCC=CC)C |
| Heavy Atom Count | 49.0 |
| Classyfire Class | Benzopyrans |
| Scaffold Graph Node Level | OC1CC(O)C(C(O)C2CCCCC2)C2OCCCC12 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1420.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 8-(3,4-dihydroxybenzoyl)-3,4a-bis[(2E)-3,7-dimethylocta-2,6-dienyl]-2,2-dimethyl-6-(3-methylbut-2-enyl)-3,4-dihydrochromene-5,7-dione |
| Veber Rule | False |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 11.2 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C43H58O6 |
| Scaffold Graph Node Bond Level | O=C1CC(=O)C2CCCOC2=C1C(=O)c1ccccc1 |
| Inchi Key | ZEWZQRHKUNBKJT-DNTSPUNQSA-N |
| Rotatable Bond Count | 14.0 |
| Synonyms | bronianone |
| Functional Groups | C/C=C(/C)C, CC(C)=O, CC=C(C)C, cC(=O)C(C(C)=O)=C(C)OC, cO |
| Compound Name | 8-(3,4-dihydroxybenzoyl)-3,4a-bis[(2E)-3,7-dimethylocta-2,6-dienyl]-2,2-dimethyl-6-(3-methylbut-2-enyl)-3,4-dihydrochromene-5,7-dione |
| Exact Mass | 670.423 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 670.423 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 670.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 2.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C43H58O6/c1-27(2)13-11-15-30(7)18-20-33-26-43(24-23-31(8)16-12-14-28(3)4)40(48)34(21-17-29(5)6)39(47)37(41(43)49-42(33,9)10)38(46)32-19-22-35(44)36(45)25-32/h13-14,17-19,22-23,25,33-34,44-45H,11-12,15-16,20-21,24,26H2,1-10H3/b30-18+,31-23+ |
| Smiles | CC(=CCC/C(=C/CC1CC2(C(=O)C(C(=O)C(=C2OC1(C)C)C(=O)C3=CC(=C(C=C3)O)O)CC=C(C)C)C/C=C(\C)/CCC=C(C)C)/C)C |
| Np Classifier Biosynthetic Pathway | Polyketides, Terpenoids |
| Defined Bond Stereocenter Count | 2.0 |
| Egan Rule | False |
| Np Classifier Superclass | Meroterpenoids |
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FOUND_INto/from Garcinia Celebica (Plant) Rel Props:Reference:ISBN:9788185042084