Lettucenin A
PubChem CID: 178999
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| Compound Synonyms | Lettucenin A, 97915-46-3, V9B5NE5SFX, DTXSID00243339, 6-methyl-9-methylidene-2-oxo-7,8-dihydroazuleno[4,5-b]furan-3-carbaldehyde, 2,7,8,9-TETRAHYDRO-6-METHYL-9-METHYLENE-2-OXOAZULENO(4,5-B)FURAN-3-CARBOXALDEHYDE, 6-METHYL-9-METHYLIDENE-2-OXIDANYLIDENE-7,8-DIHYDROAZULENO(4,5-B)FURAN-3-CARBALDEHYDE, 6-METHYL-9-METHYLIDENE-2-OXO-2H,7H,8H,9H-AZULENO[4,5-B]FURAN-3-CARBALDEHYDE, Azuleno[4,5-b]furan-3-carboxaldehyde, 2,7,8,9-tetrahydro-6-methyl-9-methylene-2-oxo-, AZULENO(4,5-B)FURAN-3-CARBOXALDEHYDE, 2,7,8,9-TETRAHYDRO-6-METHYL-9-METHYLENE-2-OXO-, 2,7,8,9-Tetrahydro-6-methyl-9-methylene-2-oxoazuleno[4,5-b]furan-3-carboxaldehyde, 6-methyl-9-methylidene-2-oxo-2H,7H,8H,9H-azuleno(4,5-b)furan-3-carbaldehyde, 6-methyl-9-methylidene-2-oxo-7,8-dihydroazuleno(4,5-b)furan-3-carbaldehyde, UNII-V9B5NE5SFX, DTXCID50165830, CHEBI:174240, AKOS040752497, 6-methyl-9-methylidene-2-oxo-7,8-dihydroazuleno[4,5-b]uran-3-carbaldehyde, 6-methyl-9-methylene-2-oxo-2,7,8,9-tetrahydroazuleno[4,5-b]furan-3-carbaldehyde, Azuleno(4,5-b)furan-3-carboxaldehyde, 2,7,8,9-tetrahydro-6-methyl-9-methylene-2-oxo- |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 43.4 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC2CCCC3CCC(C)C3C2C1 |
| Deep Smiles | O=Ccc=O)oc-c5ccccc7C=C)CC5)))))C |
| Heavy Atom Count | 18.0 |
| Classyfire Class | Cycloheptafurans |
| Description | Phytoalexin from Lactuca sativa variety capitata (head lettuce). Lettucenin A is found in lettuce and romaine lettuce. |
| Scaffold Graph Node Level | CC1CCC2CCCC3CC(O)OC3C12 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 624.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 6-methyl-9-methylidene-2-oxo-7,8-dihydroazuleno[4,5-b]furan-3-carbaldehyde |
| Class | Cycloheptafurans |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 1.0 |
| Superclass | Organoheterocyclic compounds |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H12O3 |
| Scaffold Graph Node Bond Level | C=C1CCc2cccc3cc(=O)oc-3c21 |
| Inchi Key | PATCUDSVUMFCMB-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 1.0 |
| State | Solid |
| Synonyms | Lettucenin A, 13-oxo-1(10),4(15),5,7(11),8-guaiapentaen-12,6-olide, lettucenin a |
| Esol Class | Soluble |
| Functional Groups | c=O, cC(=C)C, cC=O, coc |
| Compound Name | Lettucenin A |
| Kingdom | Organic compounds |
| Exact Mass | 240.079 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 240.079 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 240.25 |
| 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 |
| Inchi | InChI=1S/C15H12O3/c1-8-3-6-11-12(7-16)15(17)18-14(11)13-9(2)4-5-10(8)13/h3,6-7H,2,4-5H2,1H3 |
| Smiles | CC1=C2CCC(=C)C2=C3C(=C(C(=O)O3)C=O)C=C1 |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Cycloheptafurans |
- 1. Outgoing r'ship
FOUND_INto/from Lactuca Sativa (Plant) Rel Props:Source_db:fooddb_chem_all - 2. Outgoing r'ship
FOUND_INto/from Taraxacum Campylodes (Plant) Rel Props:Reference:ISBN:9788172363093