8-Hydroxy-6-methoxy-3,4-dimethylisochromen-1-one
PubChem CID: 5281570
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| Compound Synonyms | 100560-66-5, 8-hydroxy-6-methoxy-3,4-dimethylisochromen-1-one, C09963, AC1NQYNA, CHEBI:8306, DTXSID00415135, BS-1215, 8-hydroxy-6-methoxy-3,4-dimethyl-isochromen-1-one, Q27108043 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 55.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCCC2CCCCC12 |
| Np Classifier Class | Isocoumarins |
| Deep Smiles | COcccO)ccc6)cC)coc6=O)))C |
| Heavy Atom Count | 16.0 |
| Classyfire Class | Isocoumarins and derivatives |
| Scaffold Graph Node Level | OC1OCCC2CCCCC21 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 334.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 8-hydroxy-6-methoxy-3,4-dimethylisochromen-1-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 2.4 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C12H12O4 |
| Scaffold Graph Node Bond Level | O=c1occc2ccccc12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ISJYICQTJIFNAX-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.25 |
| Logs | -3.083 |
| Rotatable Bond Count | 1.0 |
| Logd | -0.459 |
| Synonyms | polygonolide |
| Esol Class | Soluble |
| Functional Groups | c=O, cO, cOC, coc |
| Compound Name | 8-Hydroxy-6-methoxy-3,4-dimethylisochromen-1-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 220.074 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 220.074 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 220.22 |
| 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 |
| Esol | -2.9941888000000003 |
| Inchi | InChI=1S/C12H12O4/c1-6-7(2)16-12(14)11-9(6)4-8(15-3)5-10(11)13/h4-5,13H,1-3H3 |
| Smiles | CC1=C(OC(=O)C2=C1C=C(C=C2O)OC)C |
| Nring | 5.0 |
| 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 Persicaria Hydropiper (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Persicaria Lapathifolia (Plant) Rel Props:Reference:ISBN:9788185042138 - 3. Outgoing r'ship
FOUND_INto/from Polygonum Hydropiper (Plant) Rel Props:Source_db:npass_chem_all