Flemiwallichin C
PubChem CID: 42607587
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| Compound Synonyms | Flemiwallichin C, (E)-3-(2,5-dihydroxyphenyl)-1-(3-((2E)-3,7-dimethylocta-2,6-dienyl)-2,4-dihydroxy-6-methoxyphenyl)prop-2-en-1-one, (E)-3-(2,5-dihydroxyphenyl)-1-[3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dihydroxy-6-methoxyphenyl]prop-2-en-1-one, LMPK12120200, 68027-38-3 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 107.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC(CCC1CCCCC1)C1CCCCC1 |
| Np Classifier Class | Chalcones |
| Deep Smiles | COcccO)ccc6C=O)/C=C/cccO)ccc6O)))))))))))O))C/C=C/CCC=CC)C)))))C |
| Heavy Atom Count | 32.0 |
| Classyfire Class | Linear 1,3-diarylpropanoids |
| Scaffold Graph Node Level | OC(CCC1CCCCC1)C1CCCCC1 |
| Classyfire Subclass | Chalcones and dihydrochalcones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 692.0 |
| Database Name | imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (E)-3-(2,5-dihydroxyphenyl)-1-[3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dihydroxy-6-methoxyphenyl]prop-2-en-1-one |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 6.6 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C26H30O6 |
| Scaffold Graph Node Bond Level | O=C(C=Cc1ccccc1)c1ccccc1 |
| Inchi Key | RTZDSYGSULAQPX-GMBHSJTJSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 9.0 |
| Synonyms | flemiwallichin c |
| Esol Class | Poorly soluble |
| Functional Groups | C/C=C(/C)C, CC=C(C)C, c/C=C/C(c)=O, cO, cOC |
| Compound Name | Flemiwallichin C |
| Exact Mass | 438.204 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 438.204 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 438.5 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 2.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C26H30O6/c1-16(2)6-5-7-17(3)8-11-20-23(30)15-24(32-4)25(26(20)31)22(29)12-9-18-14-19(27)10-13-21(18)28/h6,8-10,12-15,27-28,30-31H,5,7,11H2,1-4H3/b12-9+,17-8+ |
| Smiles | CC(=CCC/C(=C/CC1=C(C(=C(C=C1O)OC)C(=O)/C=C/C2=C(C=CC(=C2)O)O)O)/C)C |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 2.0 |
| Egan Rule | True |
| Np Classifier Superclass | Flavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Flemingia Macrophylla (Plant) Rel Props:Reference:ISBN:9788185042084