Lophirone A
PubChem CID: 5488805
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| Compound Synonyms | Lophirone A, 110383-39-6, CCRIS 5445, 3-[1-(2,4-dihydroxyphenyl)-3,3-bis(4-hydroxyphenyl)-1-oxopropan-2-yl]-7-hydroxychromen-4-one, DTXSID80911620, 3-[1-(2,4-Dihydroxyphenyl)-3,3-bis(4-hydroxyphenyl)-1-oxopropan-2-yl]-7-hydroxy-4H-1-benzopyran-4-one |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 145.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1C2CCCCC2CCC1C(C(C)C1CCCCC1)C(C1CCCCC1)C1CCCCC1 |
| Np Classifier Class | Chromones |
| Deep Smiles | Occcccc6))CCccoccc6=O))cccc6)O)))))))))C=O)cccccc6O)))O)))))))cccccc6))O |
| Heavy Atom Count | 38.0 |
| Classyfire Class | Linear 1,3-diarylpropanoids |
| Scaffold Graph Node Level | OC1C2CCCCC2OCC1C(C(O)C1CCCCC1)C(C1CCCCC1)C1CCCCC1 |
| Classyfire Subclass | Chalcones and dihydrochalcones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 849.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-[1-(2,4-dihydroxyphenyl)-3,3-bis(4-hydroxyphenyl)-1-oxopropan-2-yl]-7-hydroxychromen-4-one |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 5.1 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C30H22O8 |
| Scaffold Graph Node Bond Level | O=C(c1ccccc1)C(c1coc2ccccc2c1=O)C(c1ccccc1)c1ccccc1 |
| Inchi Key | ZPIXFZZVVJUNDO-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 6.0 |
| Synonyms | lophirone a |
| Esol Class | Poorly soluble |
| Functional Groups | c=O, cC(C)=O, cO, coc |
| Compound Name | Lophirone A |
| Exact Mass | 510.131 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 510.131 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 510.5 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C30H22O8/c31-18-5-1-16(2-6-18)27(17-3-7-19(32)8-4-17)28(30(37)22-11-9-20(33)13-25(22)35)24-15-38-26-14-21(34)10-12-23(26)29(24)36/h1-15,27-28,31-35H |
| Smiles | C1=CC(=CC=C1C(C2=CC=C(C=C2)O)C(C3=COC4=C(C3=O)C=CC(=C4)O)C(=O)C5=C(C=C(C=C5)O)O)O |
| Np Classifier Biosynthetic Pathway | Polyketides |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Chromanes |
- 1. Outgoing r'ship
FOUND_INto/from Ochna Obtusata (Plant) Rel Props:Reference:ISBN:9770972795006