Aureol
PubChem CID: 5491648
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| Compound Synonyms | Aureol, Aureol (phytoalexin), 88478-03-9, Aureol?, 1,3,9-trihydroxy-[1]benzofuro[3,2-c]chromen-6-one, 1,3,9-Trihydroxycoumestan, DTXSID00237071, 1,3,9-Trihydroxy-6H-benzofuro[3,2-c]benzopyran-6-one, 9CI, 6H-Benzofuro(3,2-c)(1)benzopyran-6-one, 1,3,9-trihydroxy-, 1,3,9-trihydroxy-(1)benzofuro(3,2-c)chromen-6-one, 1,3,9-Trihydroxy-6H-benzofuro(3,2-c)benzopyran-6-one, 9ci, (1S,10R,11S,14S)-10,11,15,15-tetramethyl-2-oxatetracyclo(8.8.0.01,14.03,8)octadeca-3(8),4,6-trien-6-ol, (1S,10R,11S,14S)-10,11,15,15-tetramethyl-2-oxatetracyclo[8.8.0.01,14.03,8]octadeca-3(8),4,6-trien-6-ol, SCHEMBL517478, DTXCID00159562, CHEBI:169763, LMPK12090039, 1,3,9-trihydroxy-[1]benzouro[3,2-c]chromen-6-one |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 100.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC2CCCCC2C2CC3CCCCC3C12 |
| Np Classifier Class | Coumestan |
| Deep Smiles | Occcccc6)occ5c=O)occ6cO)ccc6)O |
| Heavy Atom Count | 21.0 |
| Classyfire Class | Isoflavonoids |
| Description | Isolated from Phaseolus aureus (mung bean) and other Phaseolus subspecies Aureol is found in many foods, some of which are scarlet bean, pulses, gram bean, and mung bean. |
| Scaffold Graph Node Level | OC1OC2CCCCC2C2OC3CCCCC3C12 |
| Classyfire Subclass | Coumestans |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 440.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P22309 |
| Iupac Name | 1,3,9-trihydroxy-[1]benzofuro[3,2-c]chromen-6-one |
| Class | Isoflavonoids |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 2.4 |
| Superclass | Phenylpropanoids and polyketides |
| Subclass | Coumestans |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H8O6 |
| Scaffold Graph Node Bond Level | O=c1oc2ccccc2c2oc3ccccc3c12 |
| Inchi Key | WIRRQLQRDSREEG-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | 1,3,9-Trihydroxy-6H-benzofuro[3,2-c]benzopyran-6-one, 9CI, Aureol, Aureol?, 1,3,9-Trihydroxy-6H-benzofuro[3,2-c]benzopyran-6-one, 9ci, 1,3,9-trihydroxycoumestan, aureol |
| Esol Class | Soluble |
| Functional Groups | c=O, cO, coc |
| Compound Name | Aureol |
| Kingdom | Organic compounds |
| Exact Mass | 284.032 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 284.032 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 284.22 |
| 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/C15H8O6/c16-6-1-2-8-10(4-6)20-14-12(8)15(19)21-11-5-7(17)3-9(18)13(11)14/h1-5,16-18H |
| Smiles | C1=CC2=C(C=C1O)OC3=C2C(=O)OC4=CC(=CC(=C43)O)O |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Coumestans |
| Np Classifier Superclass | Isoflavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Phaseolus Coccineus (Plant) Rel Props:Source_db:fooddb_chem_all - 2. Outgoing r'ship
FOUND_INto/from Vigna Mungo (Plant) Rel Props:Source_db:fooddb_chem_all - 3. Outgoing r'ship
FOUND_INto/from Vigna Radiata (Plant) Rel Props:Source_db:fooddb_chem_all