5,7-Dihydroxy-8-(7-methoxy-2-oxochromen-8-yl)oxychromen-2-one
PubChem CID: 15380215
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| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 112.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2CCCC(CC3CCCC4CCC(C)CC43)C2C1 |
| Np Classifier Class | Simple coumarins |
| Deep Smiles | COcccccc6OccO)cccc6oc=O)cc6))))))O)))))))oc=O)cc6 |
| Heavy Atom Count | 27.0 |
| Classyfire Class | Coumarins and derivatives |
| Scaffold Graph Node Level | OC1CCC2CCCC(OC3CCCC4CCC(O)OC43)C2O1 |
| Classyfire Subclass | Hydroxycoumarins |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 658.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5,7-dihydroxy-8-(7-methoxy-2-oxochromen-8-yl)oxychromen-2-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 2.7 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C19H12O8 |
| Scaffold Graph Node Bond Level | O=c1ccc2cccc(Oc3cccc4ccc(=O)oc34)c2o1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UOWOBKCJCCNEOP-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.0526315789473684 |
| Logs | -4.361 |
| Rotatable Bond Count | 3.0 |
| Logd | 1.723 |
| Synonyms | boennin |
| Esol Class | Moderately soluble |
| Functional Groups | c=O, cO, cOC, cOc, coc |
| Compound Name | 5,7-Dihydroxy-8-(7-methoxy-2-oxochromen-8-yl)oxychromen-2-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 368.053 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 368.053 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 368.3 |
| 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 | -2.0388895481481484 |
| Inchi | InChI=1S/C19H12O8/c1-24-13-5-2-9-3-6-14(22)25-16(9)19(13)27-18-12(21)8-11(20)10-4-7-15(23)26-17(10)18/h2-8,20-21H,1H3 |
| Smiles | COC1=C(C2=C(C=C1)C=CC(=O)O2)OC3=C(C=C(C4=C3OC(=O)C=C4)O)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:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Boenninghausenia Sessilicarpa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all