6,8-Dihydroxy-1,1,7-tris(3-methylbut-2-enyl)-3,4-dihydroxanthene-2,9-dione
PubChem CID: 15172616
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 83.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2CC3CCCCC3C(C)C2C1 |
| Np Classifier Class | Plant xanthones |
| Deep Smiles | CC=CCccO)cccc6O))c=O)cco6)CCC=O)C6CC=CC)C))))CC=CC)C))))))))))))))))))C |
| Heavy Atom Count | 33.0 |
| Classyfire Class | Benzopyrans |
| Scaffold Graph Node Level | OC1CCC2OC3CCCCC3C(O)C2C1 |
| Classyfire Subclass | 1-benzopyrans |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 887.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 6,8-dihydroxy-1,1,7-tris(3-methylbut-2-enyl)-3,4-dihydroxanthene-2,9-dione |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 6.8 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C28H34O5 |
| Scaffold Graph Node Bond Level | O=C1CCc2oc3ccccc3c(=O)c2C1 |
| Inchi Key | XXGBNIUVEMGORF-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 6.0 |
| Synonyms | zeyloxanthonone |
| Esol Class | Poorly soluble |
| Functional Groups | CC(C)=O, CC=C(C)C, c=O, cO, coc |
| Compound Name | 6,8-Dihydroxy-1,1,7-tris(3-methylbut-2-enyl)-3,4-dihydroxanthene-2,9-dione |
| Exact Mass | 450.241 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 450.241 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 450.6 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C28H34O5/c1-16(2)7-8-19-20(29)15-22-24(26(19)31)27(32)25-21(33-22)9-10-23(30)28(25,13-11-17(3)4)14-12-18(5)6/h7,11-12,15,29,31H,8-10,13-14H2,1-6H3 |
| Smiles | CC(=CCC1=C(C2=C(C=C1O)OC3=C(C2=O)C(C(=O)CC3)(CC=C(C)C)CC=C(C)C)O)C |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Xanthones |
- 1. Outgoing r'ship
FOUND_INto/from Calophyllum Apetalum (Plant) Rel Props:Reference:ISBN:9788185042138 - 2. Outgoing r'ship
FOUND_INto/from Calophyllum Polyanthum (Plant) Rel Props:Reference:ISBN:9788185042145