Nordentatin
PubChem CID: 5320206
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| Compound Synonyms | Nordentatin, 17820-07-4, 5-hydroxy-2,2-dimethyl-6-(2-methylbut-3-en-2-yl)pyrano[2,3-h]chromen-8-one, DTXSID10170440, 2H,8H-Benzo(1,2-b:3,4-b')dipyran-8-one, 6-(1,1-dimethyl-2-propenyl)-5-hydroxy-2,2-dimethyl-, CHEMBL509649, DTXCID7092931, AKOS040735544 |
|---|---|
| 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 | CC1CCC2C(CCC3CCCCC32)C1 |
| Np Classifier Class | Pyranocoumarins, Simple coumarins |
| Deep Smiles | C=CCccO)cC=CCOc6cc%10oc=O)cc6))))))))C)C)))))))C)C |
| Heavy Atom Count | 23.0 |
| Classyfire Class | Coumarins and derivatives |
| Description | Nordentatin is a member of the class of compounds known as angular pyranocoumarins. Angular pyranocoumarins are organic compounds containing a pyran (or a hydrogenated derivative) angularly fused to a coumarin moiety. Nordentatin is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Nordentatin can be found in sweet orange, which makes nordentatin a potential biomarker for the consumption of this food product. |
| Scaffold Graph Node Level | OC1CCC2C(CCC3CCCOC32)O1 |
| Classyfire Subclass | Pyranocoumarins |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 572.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5-hydroxy-2,2-dimethyl-6-(2-methylbut-3-en-2-yl)pyrano[2,3-h]chromen-8-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 4.4 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C19H20O4 |
| Scaffold Graph Node Bond Level | O=c1ccc2c3c(ccc2o1)C=CCO3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | FREXEHTVBRSRGJ-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.3157894736842105 |
| Logs | -3.701 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.758 |
| Synonyms | Nordentatin, nordentatin |
| Esol Class | Moderately soluble |
| Functional Groups | C=CC, c=O, cC=CC, cO, cOC, coc |
| Compound Name | Nordentatin |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 312.136 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 312.136 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 312.4 |
| 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 | -3.6863021304347825 |
| Inchi | InChI=1S/C19H20O4/c1-6-18(2,3)14-15(21)11-9-10-19(4,5)23-16(11)12-7-8-13(20)22-17(12)14/h6-10,21H,1H2,2-5H3 |
| Smiles | CC1(C=CC2=C(O1)C3=C(C(=C2O)C(C)(C)C=C)OC(=O)C=C3)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 Citrus Medica (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279 - 2. Outgoing r'ship
FOUND_INto/from Citrus Reticulata (Plant) Rel Props:Reference:ISBN:9788185042138 - 3. Outgoing r'ship
FOUND_INto/from Citrus Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Citrus Trifoliata (Plant) Rel Props:Reference:ISBN:9788172362461; ISBN:9788185042138 - 5. Outgoing r'ship
FOUND_INto/from Clausena Anisata (Plant) Rel Props:Reference:ISBN:9770972795006; ISBN:9788172360481 - 6. Outgoing r'ship
FOUND_INto/from Clausena Dentata (Plant) Rel Props:Reference:ISBN:9788185042053 - 7. Outgoing r'ship
FOUND_INto/from Clausena Excavata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all