Aurmillone
PubChem CID: 44257365
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| Compound Synonyms | Aurmillone, 68415-32-7, 5,7-Dihydroxy-8-methoxy-4'-prenyloxyisoflavone, 5,7-Dihydroxy-8-methoxy-3-[4-[(3-methyl-2-butenyl)oxy]phenyl]-4H-1-benzopyran-4-one, LMPK12050428 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 85.2 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1C2CCCCC2CCC1C1CCCCC1 |
| Np Classifier Class | Isoflavones |
| Deep Smiles | COccO)cccc6occc6=O))cccccc6))OCC=CC)C))))))))))))))O |
| Heavy Atom Count | 27.0 |
| Classyfire Class | Isoflavonoids |
| Scaffold Graph Node Level | OC1C(C2CCCCC2)COC2CCCCC21 |
| Classyfire Subclass | Isoflav-2-enes |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 585.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5,7-dihydroxy-8-methoxy-3-[4-(3-methylbut-2-enoxy)phenyl]chromen-4-one |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 4.5 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C21H20O6 |
| Scaffold Graph Node Bond Level | O=c1c(-c2ccccc2)coc2ccccc12 |
| Inchi Key | TVYVWMVAJHMVLX-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 5.0 |
| Synonyms | aurmillone |
| Esol Class | Moderately soluble |
| Functional Groups | CC=C(C)C, c=O, cO, cOC, coc |
| Compound Name | Aurmillone |
| Exact Mass | 368.126 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 368.126 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 368.4 |
| 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/C21H20O6/c1-12(2)8-9-26-14-6-4-13(5-7-14)15-11-27-21-18(19(15)24)16(22)10-17(23)20(21)25-3/h4-8,10-11,22-23H,9H2,1-3H3 |
| Smiles | CC(=CCOC1=CC=C(C=C1)C2=COC3=C(C2=O)C(=CC(=C3OC)O)O)C |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Isoflavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Millettia Extensa (Plant) Rel Props:Reference:ISBN:9788185042084; ISBN:9788185042138