Albanin A
PubChem CID: 5481961
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Albanin A, 73343-42-7, 2-(2,4-Dihydroxy-phenyl)-5,7-dihydroxy-3-(3-methyl-but-2-enyl)-1-benzopyran-4-one, 2-(2,4-dihydroxyphenyl)-5,7-dihydroxy-3-(3-methylbut-2-enyl)chromen-4-one, AlbaninaA, CHEMBL2164988, DTXSID50223580, CHEBI:175545, HY-N10772, LMPK12110891, FS-7669, DA-70672, CS-0636018, E80537, 2-(2,4-Dihydroxyphenyl)-5,7-dihydroxy-3-(3-methyl-2-butenyl)-4H-1-benzopyran-4-one, 9CI |
|---|---|
| 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 | CC1CC(C2CCCCC2)CC2CCCCC12 |
| Np Classifier Class | Flavones |
| Deep Smiles | CC=CCccoccc6=O))cO)ccc6)O)))))))cccccc6O)))O)))))))))C |
| Heavy Atom Count | 26.0 |
| Classyfire Class | Flavonoids |
| Description | Isolated from Morus alba (white mulberry) infected with Fusarium solani. Albanin A is found in fruits. |
| Scaffold Graph Node Level | OC1CC(C2CCCCC2)OC2CCCCC12 |
| Classyfire Subclass | Flavones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 605.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | Q60795 |
| Iupac Name | 2-(2,4-dihydroxyphenyl)-5,7-dihydroxy-3-(3-methylbut-2-enyl)chromen-4-one |
| Prediction Hob | 1.0 |
| Class | Flavonoids |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 3.6 |
| Superclass | Phenylpropanoids and polyketides |
| Subclass | Flavones |
| Gsk 4 400 Rule | True |
| Molecular Formula | C20H18O6 |
| Scaffold Graph Node Bond Level | O=c1cc(-c2ccccc2)oc2ccccc12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KEIIIPKLVSSAEI-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.15 |
| Logs | -3.488 |
| Rotatable Bond Count | 3.0 |
| State | Solid |
| Logd | 2.955 |
| Synonyms | 2-(2,4-Dihydroxyphenyl)-5,7-dihydroxy-3-(3-methyl-2-butenyl)-4H-1-benzopyran-4-one, 9CI, Albanin A, 2-(2,4-Dihydroxyphenyl)-5,7-dihydroxy-3-(3-methyl-2-butenyl)-4H-1-benzopyran-4-one, 9ci, albanin a |
| Substituent Name | 3-prenylated flavone, Hydroxyflavonoid, 7-hydroxyflavonoid, 5-hydroxyflavonoid, 4'-hydroxyflavonoid, Chromone, 1-benzopyran, Benzopyran, Resorcinol, Pyranone, Phenol, Benzenoid, Pyran, Monocyclic benzene moiety, Heteroaromatic compound, Vinylogous acid, Oxacycle, Organoheterocyclic compound, Hydrocarbon derivative, Organooxygen compound, Aromatic heteropolycyclic compound |
| Esol Class | Moderately soluble |
| Functional Groups | CC=C(C)C, c=O, cO, coc |
| Compound Name | Albanin A |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 354.11 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 354.11 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 354.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -4.808104215384616 |
| Inchi | InChI=1S/C20H18O6/c1-10(2)3-5-14-19(25)18-16(24)8-12(22)9-17(18)26-20(14)13-6-4-11(21)7-15(13)23/h3-4,6-9,21-24H,5H2,1-2H3 |
| Smiles | CC(=CCC1=C(OC2=CC(=CC(=C2C1=O)O)O)C3=C(C=C(C=C3)O)O)C |
| Nring | 3.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | 3-prenylated flavones |
| Np Classifier Superclass | Flavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Artocarpus Altilis (Plant) Rel Props:Reference: - 2. Outgoing r'ship
FOUND_INto/from Artocarpus Chama (Plant) Rel Props:Reference: - 3. Outgoing r'ship
FOUND_INto/from Artocarpus Champeden (Plant) Rel Props:Reference: - 4. Outgoing r'ship
FOUND_INto/from Artocarpus Communis (Plant) Rel Props:Reference: - 5. Outgoing r'ship
FOUND_INto/from Artocarpus Dadah (Plant) Rel Props:Reference: - 6. Outgoing r'ship
FOUND_INto/from Artocarpus Gomezianus (Plant) Rel Props:Reference: - 7. Outgoing r'ship
FOUND_INto/from Artocarpus Heterophyllus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Artocarpus Hirsutus (Plant) Rel Props:Reference: - 9. Outgoing r'ship
FOUND_INto/from Artocarpus Incisa (Plant) Rel Props:Reference: - 10. Outgoing r'ship
FOUND_INto/from Artocarpus Integer (Plant) Rel Props:Reference: - 11. Outgoing r'ship
FOUND_INto/from Artocarpus Integra (Plant) Rel Props:Reference: - 12. Outgoing r'ship
FOUND_INto/from Artocarpus Integrifolia (Plant) Rel Props:Reference: - 13. Outgoing r'ship
FOUND_INto/from Artocarpus Lacucha (Plant) Rel Props:Reference: - 14. Outgoing r'ship
FOUND_INto/from Artocarpus Lakoocha (Plant) Rel Props:Reference: - 15. Outgoing r'ship
FOUND_INto/from Artocarpus Nobilis (Plant) Rel Props:Reference: - 16. Outgoing r'ship
FOUND_INto/from Artocarpus Rigidus (Plant) Rel Props:Reference: - 17. Outgoing r'ship
FOUND_INto/from Artocarpus Styracifolius (Plant) Rel Props:Reference: - 18. Outgoing r'ship
FOUND_INto/from Morus Alba (Plant) Rel Props:Reference:https://doi.org/10.2174/0929867033456729 - 19. Outgoing r'ship
FOUND_INto/from Osmanthus Heterophyllus (Plant) Rel Props:Reference: