Demethylwedelolactone
PubChem CID: 5489605
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| Compound Synonyms | Demethylwedelolactone, 6468-55-9, Norwedelolactone, 1,3,8,9-Tetrahydroxy-6H-benzofuro[3,2-c]chromen-6-one, UXN2KXV8BB, 1,3,8,9-tetrahydroxy-[1]benzofuro[3,2-c]chromen-6-one, 1,3,8,9-Tetrahydroxy-6H-benzofuro-[3,2-c]chromen-6-one, DTXSID00214968, 6H-Benzofuro(3,2-c)(1)benzopyran-6-one, 1,3,8,9-tetrahydroxy-, 1,3,8,9-TETRAHYDROXY-6H-BENZOFURO(3,2-C)CHROMEN-6-ONE, 1,3,8,9-TETRAHYDROXY-6H-BENZOFURO(3,2-C)(1)BENZOPYRAN-6-ONE, desmethylwedelolactone, 1,3,8,9-tetrahydroxy-(1)benzofuro(3,2-c)chromen-6-one, UNII-UXN2KXV8BB, SCHEMBL3364302, CHEMBL2089002, DTXCID30137459, CHEBI:191036, HY-N2028, LMPK12090041, ZB1880, AKOS015897135, FD74217, Demethylwedelolactone - Bio-X trade mark, AC-34923, BD300071, DA-62767, MS-24319, CS-0018519, 1,3,8,9-tetrahydroxy-[1]benzouro[3,2-c]chromen-6-one |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 120.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC2CCCCC2C2CC3CCCCC3C12 |
| Np Classifier Class | Coumestan |
| Deep Smiles | OcccO)ccc6)oc=O)cc6occ5cccc6)O))O |
| Heavy Atom Count | 22.0 |
| Classyfire Class | Isoflavonoids |
| Scaffold Graph Node Level | OC1OC2CCCCC2C2OC3CCCCC3C12 |
| Classyfire Subclass | Coumestans |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 469.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1,3,8,9-tetrahydroxy-[1]benzofuro[3,2-c]chromen-6-one |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 2.1 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H8O7 |
| Scaffold Graph Node Bond Level | O=c1oc2ccccc2c2oc3ccccc3c12 |
| Inchi Key | LUTYTNLPIUCKBJ-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | demethyl wedelolactone, demethylwedelolactone, desmethyl wedelolactone, norwedelolactone |
| Esol Class | Soluble |
| Functional Groups | c=O, cO, coc |
| Compound Name | Demethylwedelolactone |
| Exact Mass | 300.027 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 300.027 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 300.22 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C15H8O7/c16-5-1-9(19)13-11(2-5)22-15(20)12-6-3-7(17)8(18)4-10(6)21-14(12)13/h1-4,16-19H |
| Smiles | C1=C(C=C2C(=C1O)C3=C(C4=CC(=C(C=C4O3)O)O)C(=O)O2)O |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Isoflavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Eclipta Prostrata (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/12579857 - 2. Outgoing r'ship
FOUND_INto/from Sphagneticola Calendulacea (Plant) Rel Props:Reference:ISBN:9788172361792; ISBN:9788185042138