5-hydroxy-2,2-dimethyl-3H-pyrano[3,2-g]chromene-4,8-dione
PubChem CID: 5315948
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| Compound Synonyms | Clausenin, 17276-27-6, 5-hydroxy-2,2-dimethyl-3H-pyrano[3,2-g]chromene-4,8-dione, DTXSID40415694, NSC155356, AKOS040740326, NSC-155356, AK-693/21124016 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 72.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCC2CC3C(C)CCCC3CC2C1 |
| Np Classifier Class | Pyranocoumarins, Simple coumarins |
| Deep Smiles | O=ccccco6)cccc6O))C=O)CCO6)C)C |
| Heavy Atom Count | 19.0 |
| Classyfire Class | Coumarins and derivatives |
| Scaffold Graph Node Level | OC1CCC2CC3C(O)CCOC3CC2O1 |
| Classyfire Subclass | Pyranocoumarins |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 453.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5-hydroxy-2,2-dimethyl-3H-pyrano[3,2-g]chromene-4,8-dione |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 2.2 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C14H12O5 |
| Scaffold Graph Node Bond Level | O=C1CCOc2cc3oc(=O)ccc3cc21 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XFSINVCSJTYZGH-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.2857142857142857 |
| Logs | -3.745 |
| Rotatable Bond Count | 0.0 |
| Logd | 1.842 |
| Synonyms | clausenin |
| Esol Class | Soluble |
| Functional Groups | c=O, cC(C)=O, cO, cOC, coc |
| Compound Name | 5-hydroxy-2,2-dimethyl-3H-pyrano[3,2-g]chromene-4,8-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 260.068 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 260.068 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 260.24 |
| 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 | -2.145443084210526 |
| Inchi | InChI=1S/C14H12O5/c1-14(2)6-8(15)12-10(19-14)5-9-7(13(12)17)3-4-11(16)18-9/h3-5,17H,6H2,1-2H3 |
| Smiles | CC1(CC(=O)C2=C(O1)C=C3C(=C2O)C=CC(=O)O3)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:9788172360481; ISBN:9788172362133; ISBN:9788185042053 - 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:9780387706375