5,7,8-Trimethoxycoumarin
PubChem CID: 6482974
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| Compound Synonyms | 5,7,8-Trimethoxycoumarin, 60796-65-8, 5,7,8-trimethoxychromen-2-one, CHEMBL596221, 5,7,8-Trimethoxy-2H-1-benzopyran-2-one, 578-Trimethoxycoumarin, SCHEMBL5794191, DTXSID601313133, HY-N2656, KCA79665, BDBM50428440, AKOS022184865, FS-8868, CS-0023080, 2H-1-Benzopyran-2-one, 5,7,8-trimethoxy-, E88724 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 54.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2CCCCC2C1 |
| Np Classifier Class | Simple coumarins |
| Deep Smiles | COcccOC))ccc6OC)))oc=O)cc6 |
| Heavy Atom Count | 17.0 |
| Classyfire Class | Coumarins and derivatives |
| Scaffold Graph Node Level | OC1CCC2CCCCC2O1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 314.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P00918, P43166, P00915, Q8N1Q1, O43570, Q16790 |
| Iupac Name | 5,7,8-trimethoxychromen-2-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Target Id | NPT233, NPT955, NPT947, NPT3101, NPT949, NPT948 |
| Xlogp | 1.8 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C12H12O5 |
| Scaffold Graph Node Bond Level | O=c1ccc2ccccc2o1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MSFXSDYNQKVMTJ-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.25 |
| Logs | -2.328 |
| Rotatable Bond Count | 3.0 |
| Logd | 1.643 |
| Synonyms | 5,7,8-trimethoxycoumarin |
| Esol Class | Soluble |
| Functional Groups | c=O, cOC, coc |
| Compound Name | 5,7,8-Trimethoxycoumarin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 236.068 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 236.068 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 236.22 |
| 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 | -1.6237767176470586 |
| Inchi | InChI=1S/C12H12O5/c1-14-8-6-9(15-2)12(16-3)11-7(8)4-5-10(13)17-11/h4-6H,1-3H3 |
| Smiles | COC1=CC(=C(C2=C1C=CC(=O)O2)OC)OC |
| Nring | 2.0 |
| 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 Croton Joufra (Plant) Rel Props:Source_db:npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Toddalia Asiatica (Plant) Rel Props:Reference:ISBN:9788172360818; ISBN:9788185042084; ISBN:9788185042145