Edgeworin
PubChem CID: 10925304
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| Compound Synonyms | EDGEWORIN, 120028-43-5, 7-hydroxy-3-(2-oxochromen-7-yl)oxychromen-2-one, CHEMBL259025, 7-Hydroxy-3-((2-oxo-2H-chromen-7-yl)oxy)-2H-chromen-2-one, 7-hydroxy-3,7''-dicoumaryl ether, starbld0001917, SCHEMBL13784418, BDBM50237597, HY-N10169, AKOS032962620, 3-(7-coumarinyloxy)-7-hydroxycoumarin, DA-52810, CS-0369085, 7-hydroxy-3-(2-oxo-2H-chromen-7-yloxy)chromen-2-one |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 82.1 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2CCC(CC3CC4CCCCC4CC3C)CC2C1 |
| Np Classifier Class | Simple coumarins |
| Deep Smiles | Occcccc6)oc=O)cc6)Occcccc6)oc=O)cc6 |
| Heavy Atom Count | 24.0 |
| Classyfire Class | Coumarins and derivatives |
| Scaffold Graph Node Level | OC1CCC2CCC(OC3CC4CCCCC4OC3O)CC2O1 |
| Classyfire Subclass | Hydroxycoumarins |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 594.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P06746, P06766 |
| Iupac Name | 7-hydroxy-3-(2-oxochromen-7-yl)oxychromen-2-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Target Id | NPT59 |
| Xlogp | 3.3 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C18H10O6 |
| Scaffold Graph Node Bond Level | O=c1ccc2ccc(Oc3cc4ccccc4oc3=O)cc2o1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WNLKKLCKMRDNHF-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.0 |
| Logs | -4.245 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.621 |
| Synonyms | edgeworin |
| Esol Class | Moderately soluble |
| Functional Groups | c=O, cO, cOc, coc |
| Compound Name | Edgeworin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 322.048 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 322.048 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 322.3 |
| 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 |
| Esol | -2.392053066666667 |
| Inchi | InChI=1S/C18H10O6/c19-12-4-1-11-7-16(18(21)24-14(11)8-12)22-13-5-2-10-3-6-17(20)23-15(10)9-13/h1-9,19H |
| Smiles | C1=CC(=CC2=C1C=CC(=O)O2)OC3=CC4=C(C=C(C=C4)O)OC3=O |
| Nring | 4.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Coumarins |
- 1. Outgoing r'ship
FOUND_INto/from Boenninghausenia Albiflora (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/15305045 - 2. Outgoing r'ship
FOUND_INto/from Edgeworthia Gardneri (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Edgeworthia Tomentosa (Plant) Rel Props:Reference:ISBN:9788172362300