Antiarone E
PubChem CID: 14777669
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| Compound Synonyms | Antiarone E, (E)-3-(3-hydroxy-4-methoxy-2,5-bis(3-methylbut-2-enyl)phenyl)-1-(2,4,6-trihydroxyphenyl)prop-2-en-1-one, (E)-3-[3-hydroxy-4-methoxy-2,5-bis(3-methylbut-2-enyl)phenyl]-1-(2,4,6-trihydroxyphenyl)prop-2-en-1-one, LMPK12120275, 130756-18-2 |
|---|---|
| Ghose Rule | True |
| 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 | COccCC=CC)C))))cccc6O))CC=CC)C)))))/C=C/C=O)ccO)cccc6O)))O |
| 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 | 691.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (E)-3-[3-hydroxy-4-methoxy-2,5-bis(3-methylbut-2-enyl)phenyl]-1-(2,4,6-trihydroxyphenyl)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 | BTVGKIWEGFQOTG-PKNBQFBNSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 8.0 |
| Synonyms | antiarone e |
| Esol Class | Poorly soluble |
| Functional Groups | CC=C(C)C, c/C=C/C(c)=O, cO, cOC |
| Compound Name | Antiarone E |
| Exact Mass | 438.204 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 438.204 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 438.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C26H30O6/c1-15(2)6-8-18-12-17(20(10-7-16(3)4)25(31)26(18)32-5)9-11-21(28)24-22(29)13-19(27)14-23(24)30/h6-7,9,11-14,27,29-31H,8,10H2,1-5H3/b11-9+ |
| Smiles | CC(=CCC1=CC(=C(C(=C1OC)O)CC=C(C)C)/C=C/C(=O)C2=C(C=C(C=C2O)O)O)C |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Np Classifier Superclass | Flavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Antiaris Toxicaria (Plant) Rel Props:Reference:ISBN:9788185042145