Coumurrayin
PubChem CID: 176911
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| Compound Synonyms | Coumurrayin, 17245-25-9, 5,7-dimethoxy-8-(3-methylbut-2-enyl)chromen-2-one, CHEMBL3235998, Coumarin, 5,7-dimethoxy-8-(3-methyl-2-butenyl)-, 2H-1-Benzopyran-2-one, 5,7-dimethoxy-8-(3-methyl-2-butenyl)-, Coumarin, 5,7-dimethoxy-8-(3-methyl-2-butenyl)-, SCHEMBL16341040, DTXSID30938160, SAA24525, BDBM50008742, AKOS032948534, FS-10475, CS-0023981, 5,7-Dimethoxy-8-(3-methylbut-2-en-1-yl)-2H-1-benzopyran-2-one, 5,7-DIMETHOXY-8-(3-METHYLBUT-2-EN-1-YL)CHROMEN-2-ONE |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 44.8 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2CCCCC2C1 |
| Np Classifier Class | Simple coumarins |
| Deep Smiles | COcccOC))ccc6CC=CC)C)))))oc=O)cc6 |
| Heavy Atom Count | 20.0 |
| Classyfire Class | Coumarins and derivatives |
| Scaffold Graph Node Level | OC1CCC2CCCCC2O1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 409.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | Q08499 |
| Iupac Name | 5,7-dimethoxy-8-(3-methylbut-2-enyl)chromen-2-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Target Id | NPT1464 |
| Xlogp | 3.8 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C16H18O4 |
| Scaffold Graph Node Bond Level | O=c1ccc2ccccc2o1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | CPXPWRXPEOMRNV-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.3125 |
| Logs | -4.586 |
| Rotatable Bond Count | 4.0 |
| Logd | 3.17 |
| Synonyms | coumurrayin |
| Esol Class | Moderately soluble |
| Functional Groups | CC=C(C)C, c=O, cOC, coc |
| Compound Name | Coumurrayin |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 274.121 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 274.121 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 274.31 |
| 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 | -2.9634592 |
| Inchi | InChI=1S/C16H18O4/c1-10(2)5-6-11-13(18-3)9-14(19-4)12-7-8-15(17)20-16(11)12/h5,7-9H,6H2,1-4H3 |
| Smiles | CC(=CCC1=C(C=C(C2=C1OC(=O)C=C2)OC)OC)C |
| 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 Dalbergia Ferruginea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Erythrophleum Couminga (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Murraya Alata (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Murraya Paniculata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Peucedanum Rubricaule (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Seseli Libanotis (Plant) Rel Props:Reference:ISBN:9788185042084; ISBN:9788185042114 - 7. Outgoing r'ship
FOUND_INto/from Toddalia Asiatica (Plant) Rel Props:Source_db:npass_chem_all