Dehydrogeijerin
PubChem CID: 620900
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| Compound Synonyms | Dehydrogeijerin, 16850-91-2, Coumarin, 7-methoxy-6-(3-methylcrotonoyl)-, 7-methoxy-6-(3-methylbut-2-enoyl)chromen-2-one, 7-Methoxy-6-(3-methylbut-2-enoyl)-2H-chromen-2-one, Pablohopin, Geijerin, dehydro-, starbld0000843, XJDSLGAFRQCARR-UHFFFAOYSA-N, HY-N8414, 2H-1-Benzopyran-2-one, 7-methoxy-6-(3-methyl-1-oxo-2-butenyl)-, Coumarin, 7-methoxy-6-(3-methylcrr, AKOS040761594, DA-62747, CS-0144120, 7-Methoxy-6-(3-methyl-2-butenoyl)-2H-chromen-2-one # |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 52.6 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2CCCCC2C1 |
| Np Classifier Class | Simple coumarins |
| Deep Smiles | COcccoc=O)ccc6cc%10C=O)C=CC)C |
| Heavy Atom Count | 19.0 |
| Classyfire Class | Coumarins and derivatives |
| Scaffold Graph Node Level | OC1CCC2CCCCC2O1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 431.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 7-methoxy-6-(3-methylbut-2-enoyl)chromen-2-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 3.0 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H14O4 |
| Scaffold Graph Node Bond Level | O=c1ccc2ccccc2o1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XJDSLGAFRQCARR-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.2 |
| Logs | -4.195 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.279 |
| Synonyms | dehydrogeijerin |
| Esol Class | Soluble |
| Functional Groups | c=O, cC(=O)C=C(C)C, cOC, coc |
| Compound Name | Dehydrogeijerin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 258.089 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 258.089 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 258.269 |
| 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 | -2.464366284210526 |
| Inchi | InChI=1S/C15H14O4/c1-9(2)6-12(16)11-7-10-4-5-15(17)19-13(10)8-14(11)18-3/h4-8H,1-3H3 |
| Smiles | CC(=CC(=O)C1=C(C=C2C(=C1)C=CC(=O)O2)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 Angelica Dahurica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Boenninghausenia Albiflora (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all