Isodemethylwedelolactone
PubChem CID: 5318547
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| Compound Synonyms | Isodemethylwedelolactone, 350681-33-3, Isodemethylwedelolacton, 2,4,8,9-tetrahydroxy-[1]benzofuro[3,2-c]chromen-6-one, 2,4,8,9-Tetrahydroxy-6H-benzofuro[3,2-c][1]benzopyran-6-one, HY-N5100, AKOS037515089, FS-7076, DA-54411, CS-0032365, 4,6,13,14-tetrahydroxy-8,17-dioxatetracyclo[8.7.0.0(2),?.0(1)(1),(1)?]heptadeca-1(10),2(7),3,5,11(16),12,14-heptaen-9-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)coccc5c=O)o9)))cccc6)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 | 2,4,8,9-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 | OBEHELRBTWMPHI-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | isodemethylwedelolactone |
| Esol Class | Soluble |
| Functional Groups | c=O, cO, coc |
| Compound Name | Isodemethylwedelolactone |
| 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/c16-5-1-7-13(10(19)2-5)22-15(20)12-6-3-8(17)9(18)4-11(6)21-14(7)12/h1-4,16-19H |
| Smiles | C1=C(C=C(C2=C1C3=C(C4=CC(=C(C=C4O3)O)O)C(=O)O2)O)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