6,8-dihydroxy-7-[1-(2-hydroxy-3,3,5,5-tetramethyl-4,6-dioxocyclohexen-1-yl)-2-methylpropyl]-2,2,4,4-tetramethyl-5-(2-methylpropanoyl)-9-propan-2-yl-9H-xanthene-1,3-dione
PubChem CID: 51136394
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| Compound Synonyms | SCHEMBL20100601 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 155.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC(CC2CCC3CC4CC(C)CC(C)C4CC3C2)C(C)C1 |
| Np Classifier Class | Oligomeric phloroglucinols (phlorotannins) |
| Deep Smiles | CCCC=CO)CC)C)C=O)CC6=O))C)C))))))ccO)cccc6O))C=O)CC)C))))OC=CC6CC)C)))C=O)CC=O)C6C)C)))C)C)))))))))))C |
| Heavy Atom Count | 47.0 |
| Classyfire Class | Benzopyrans |
| Scaffold Graph Node Level | OC1CCC(CC2CCC3OC4CC(O)CC(O)C4CC3C2)C(O)C1 |
| Classyfire Subclass | 1-benzopyrans |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1470.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 6,8-dihydroxy-7-[1-(2-hydroxy-3,3,5,5-tetramethyl-4,6-dioxocyclohexen-1-yl)-2-methylpropyl]-2,2,4,4-tetramethyl-5-(2-methylpropanoyl)-9-propan-2-yl-9H-xanthene-1,3-dione |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 7.5 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C38H50O9 |
| Scaffold Graph Node Bond Level | O=C1CC=C(Cc2ccc3c(c2)CC2=C(CC(=O)CC2=O)O3)C(=O)C1 |
| Inchi Key | KVTUJCVXNLQMJG-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 6.0 |
| Synonyms | myrtucommulone c |
| Esol Class | Poorly soluble |
| Functional Groups | CC(=O)C(C)=C(C)O, CC(C)=O, cC(C)=O, cO, cOC(C)=C(C)C(C)=O |
| Compound Name | 6,8-dihydroxy-7-[1-(2-hydroxy-3,3,5,5-tetramethyl-4,6-dioxocyclohexen-1-yl)-2-methylpropyl]-2,2,4,4-tetramethyl-5-(2-methylpropanoyl)-9-propan-2-yl-9H-xanthene-1,3-dione |
| Exact Mass | 650.345 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 650.345 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 650.8 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C38H50O9/c1-15(2)18(22-29(42)35(7,8)33(45)36(9,10)30(22)43)20-26(40)21-19(16(3)4)23-31(44)37(11,12)34(46)38(13,14)32(23)47-28(21)24(27(20)41)25(39)17(5)6/h15-19,40-42H,1-14H3 |
| Smiles | CC(C)C1C2=C(C(=C(C(=C2OC3=C1C(=O)C(C(=O)C3(C)C)(C)C)C(=O)C(C)C)O)C(C4=C(C(C(=O)C(C4=O)(C)C)(C)C)O)C(C)C)O |
| Np Classifier Biosynthetic Pathway | Polyketides |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Phloroglucinols |
- 1. Outgoing r'ship
FOUND_INto/from Myrtus Communis (Plant) Rel Props:Reference:ISBN:9788185042145