7-[(2E,6Z)-5,8-dihydroxy-3,7,11-trimethyldodeca-2,6,10-trienoxy]chromen-2-one
PubChem CID: 131751507
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| Compound Synonyms | Asacoumarin A |
|---|---|
| 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 | CC1CCC2CCCCC2C1 |
| Np Classifier Class | Simple coumarins |
| Deep Smiles | C/C=CCOcccccc6)oc=O)cc6))))))))))))/CC/C=CCCC=CC)C))))O))/C)))O |
| Heavy Atom Count | 29.0 |
| Classyfire Class | Prenol lipids |
| Description | Isolated from Ferula assa-foetida (asafoetida). Asacoumarin A is found in herbs and spices and green vegetables. |
| Scaffold Graph Node Level | OC1CCC2CCCCC2O1 |
| Classyfire Subclass | Terpene lactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 669.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 7-[(2E,6Z)-5,8-dihydroxy-3,7,11-trimethyldodeca-2,6,10-trienoxy]chromen-2-one |
| Class | Prenol lipids |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 4.9 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Terpene lactones |
| Gsk 4 400 Rule | False |
| Molecular Formula | C24H30O5 |
| Scaffold Graph Node Bond Level | O=c1ccc2ccccc2o1 |
| Inchi Key | NFXNEAJDYTXPLG-FPMGOWAVSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 9.0 |
| Synonyms | Asacoumarin A, asacoumarin a |
| Esol Class | Soluble |
| Functional Groups | C/C=C(/C)C, C/C=C(C)C, CC=C(C)C, CO, c=O, cOC, coc |
| Compound Name | 7-[(2E,6Z)-5,8-dihydroxy-3,7,11-trimethyldodeca-2,6,10-trienoxy]chromen-2-one |
| Kingdom | Organic compounds |
| Exact Mass | 398.209 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 398.209 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 398.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 2.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C24H30O5/c1-16(2)5-9-22(26)18(4)14-20(25)13-17(3)11-12-28-21-8-6-19-7-10-24(27)29-23(19)15-21/h5-8,10-11,14-15,20,22,25-26H,9,12-13H2,1-4H3/b17-11+,18-14- |
| Smiles | CC(=CCC(/C(=C\C(C/C(=C/COC1=CC2=C(C=C1)C=CC(=O)O2)/C)O)/C)O)C |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 2.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Terpene lactones |
| Np Classifier Superclass | Coumarins |
- 1. Outgoing r'ship
FOUND_INto/from Ferula Foetida (Plant) Rel Props:Reference:ISBN:9788190648912