Clausenidin
PubChem CID: 5315947
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| Compound Synonyms | Clausenidin, 28384-44-3, CHEMBL423237, RDROOFQFFWIIDK-UHFFFAOYSA-N, DTXSID501318209, AK-693/21087020, 10-(1,1-dimethylallyl)-5-hydroxy-2,2-dimethyl-3H-pyrano[3,2-g]chromene-4,8-dione, 10-(1,1-Dimethyl-2-propenyl)-5-hydroxy-8,8-dimethyl-7,8-dihydro-2H,6H-pyrano[3,2-g]chromene-2,6-dione, 2H,6H-Benzo[1,2-b:5,4-b']dipyran-2,6-dione, 10-(1,1-dimethyl-2-propen-1-yl)-7,8-dihydro-5-hydroxy-8,8-dimethyl-, 5-Hydroxy-8,8-dimethyl-10-(2-methylbut-3-en-2-yl)-2H,6H-7,8-dihydropyrano[3,2-g]chromene-2,6-dione, 5-Hydroxy-8,8-dimethyl-10-(2-methylbut-3-en-2-yl)-7,8-dihydro-2H,6H-pyrano[3,2-g]chromene-2,6-dione |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 72.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2CC3C(C)CCCC3CC2C1 |
| Np Classifier Class | Pyranocoumarins, Simple coumarins |
| Deep Smiles | C=CCccOCC)C)CC=O)c6ccc%10oc=O)cc6))))))O)))))))))C)C |
| Heavy Atom Count | 24.0 |
| Classyfire Class | Coumarins and derivatives |
| Scaffold Graph Node Level | OC1CCC2CC3C(O)CCOC3CC2O1 |
| Classyfire Subclass | Pyranocoumarins |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 603.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5-hydroxy-2,2-dimethyl-10-(2-methylbut-3-en-2-yl)-3H-pyrano[3,2-g]chromene-4,8-dione |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 4.1 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C19H20O5 |
| Scaffold Graph Node Bond Level | O=C1CCOc2cc3oc(=O)ccc3cc21 |
| Prediction Swissadme | 1.0 |
| Inchi Key | RDROOFQFFWIIDK-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.3684210526315789 |
| Logs | -4.147 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.012 |
| Synonyms | clausenidin |
| Esol Class | Moderately soluble |
| Functional Groups | C=CC, c=O, cC(C)=O, cO, cOC, coc |
| Compound Name | Clausenidin |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 328.131 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 328.131 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 328.4 |
| 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 | -3.583090133333333 |
| Inchi | InChI=1S/C19H20O5/c1-6-18(2,3)14-16-10(7-8-12(21)23-16)15(22)13-11(20)9-19(4,5)24-17(13)14/h6-8,22H,1,9H2,2-5H3 |
| Smiles | CC1(CC(=O)C2=C(O1)C(=C3C(=C2O)C=CC(=O)O3)C(C)(C)C=C)C |
| Nring | 3.0 |
| 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 Clausena Excavata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Clausena Heptaphylla (Plant) Rel Props:Reference:ISBN:9788185042114 - 3. Outgoing r'ship
FOUND_INto/from Clausena Indica (Plant) Rel Props:Reference:ISBN:9788185042145 - 4. Outgoing r'ship
FOUND_INto/from Clausena Kanpurensis (Plant) Rel Props:Reference:ISBN:9770972795006; ISBN:9788172360481; ISBN:9788185042084