Archangelenone
PubChem CID: 71586977
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| Compound Synonyms | Archangelenone, Selinone, UNII-AG84U27TWU, AG84U27TWU, 14117-54-5, archangelone, ARCHENGELENONE, 4'-O-prenylnaringenin, CHEBI:66460, DTXSID00161584, 5,7-dihydroxy-4'-prenyloxyflavanone, FLAVANONE, 5,7-DIHYDROXY-4'-((3-METHYL-2-BUTENYL)OXY)-, (-)-, 4H-1-BENZOPYRAN-4-ONE, 2,3-DIHYDRO-5,7-DIHYDROXY-2-(4-((3-METHYL-2-BUTEN-1-YL)OXY)PHENYL)-, (2S)-, 4H-1-BENZOPYRAN-4-ONE, 2,3-DIHYDRO-5,7-DIHYDROXY-2-(4-((3-METHYL-2-BUTENYL)OXY)PHENYL)-, (S)-, (2S)-5,7-dihydroxy-2-(4-((3-methylbut-2-en-1-yl)oxy)phenyl)-2,3-dihydro-4H-chromen-4-one, (2S)-5,7-dihydroxy-2-{4-[(3-methylbut-2-en-1-yl)oxy]phenyl}-2,3-dihydro-4H-chromen-4-one, DTXCID9084075, Q27135053, (2S)-5,7-dihydroxy-2-[4-(3-methylbut-2-enoxy)phenyl]-2,3-dihydrochromen-4-one |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 76.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC(C2CCCCC2)CC2CCCCC12 |
| Np Classifier Class | Flavanones |
| Deep Smiles | CC=CCOcccccc6))[C@@H]CC=O)ccO6)cccc6O)))O)))))))))))))))C |
| Heavy Atom Count | 25.0 |
| Classyfire Class | Flavonoids |
| Scaffold Graph Node Level | OC1CC(C2CCCCC2)OC2CCCCC12 |
| Classyfire Subclass | Flavans |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 490.0 |
| Database Name | imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (2S)-5,7-dihydroxy-2-[4-(3-methylbut-2-enoxy)phenyl]-2,3-dihydrochromen-4-one |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 4.2 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C20H20O5 |
| Scaffold Graph Node Bond Level | O=C1CC(c2ccccc2)Oc2ccccc21 |
| Inchi Key | GYSDUVRPSWKYDJ-SFHVURJKSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | archangelenone |
| Esol Class | Moderately soluble |
| Functional Groups | CC=C(C)C, cC(C)=O, cO, cOC |
| Compound Name | Archangelenone |
| Exact Mass | 340.131 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 340.131 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 340.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C20H20O5/c1-12(2)7-8-24-15-5-3-13(4-6-15)18-11-17(23)20-16(22)9-14(21)10-19(20)25-18/h3-7,9-10,18,21-22H,8,11H2,1-2H3/t18-/m0/s1 |
| Smiles | CC(=CCOC1=CC=C(C=C1)[C@@H]2CC(=O)C3=C(C=C(C=C3O2)O)O)C |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Flavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Angelica Archangelica (Plant) Rel Props:Reference:ISBN:9788172360481; ISBN:9788185042084 - 2. Outgoing r'ship
FOUND_INto/from Selinum Vaginatum (Plant) Rel Props:Source_db:npass_chem_all