Alloxanthoxyletin
PubChem CID: 5317485
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| Compound Synonyms | Alloxanthoxyletin, 731-75-9, UNII-8ZB2VP1WPQ, 8ZB2VP1WPQ, 5-methoxy-2,2-dimethylpyrano[2,3-h]chromen-8-one, 5-methoxy-2,2-dimethyl-2H,8H-pyrano(2,3-f)chromen-8-one, DTXSID80223371, 2H,8H-BENZO(1,2-B:3,4-B')DIPYRAN-8-ONE, 5-METHOXY-2,2-DIMETHYL-, 5-methoxy-2,2-dimethylpyrano(2,3-h)chromen-8-one, 5-methoxy-2,2-dimethyl-2H,8H-pyrano[2,3-f]chromen-8-one, CHEMBL479462, DTXCID80145862, BDBM50428431, AO-571/21227002, 5-methoxy-2,2-dimethyl-pyrano[2,3-h]chromen-8-one, Q27271234 |
|---|---|
| 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 | CC1CCC2C(CCC3CCCCC32)C1 |
| Np Classifier Class | Pyranocoumarins, Simple coumarins |
| Deep Smiles | COcccoc=O)ccc6cc%10C=CCO6)C)C |
| Heavy Atom Count | 19.0 |
| Classyfire Class | Coumarins and derivatives |
| Scaffold Graph Node Level | OC1CCC2C(CCC3CCCOC32)O1 |
| Classyfire Subclass | Pyranocoumarins |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 437.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P00918, O43570, P43166, Q8N1Q1, P00915, Q16790 |
| Iupac Name | 5-methoxy-2,2-dimethylpyrano[2,3-h]chromen-8-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Target Id | NPT949, NPT955, NPT3101, NPT947, NPT948 |
| Xlogp | 2.8 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H14O4 |
| Scaffold Graph Node Bond Level | O=c1ccc2c3c(ccc2o1)C=CCO3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | WTBVBNPZXAQTHI-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.2666666666666666 |
| Logs | -3.904 |
| Rotatable Bond Count | 1.0 |
| Logd | 3.356 |
| Synonyms | alloxanthoxyletin, alloxanthyletin |
| Esol Class | Soluble |
| Functional Groups | c=O, cC=CC, cOC, coc |
| Compound Name | Alloxanthoxyletin |
| Prediction Hob Swissadme | 1.0 |
| 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 | -2.464066284210526 |
| Inchi | InChI=1S/C15H14O4/c1-15(2)7-6-10-11(17-3)8-12-9(14(10)19-15)4-5-13(16)18-12/h4-8H,1-3H3 |
| Smiles | CC1(C=CC2=C(C=C3C(=C2O1)C=CC(=O)O3)OC)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 Chloroxylon Swietenia (Plant) Rel Props:Reference:ISBN:9788185042145 - 2. Outgoing r'ship
FOUND_INto/from Dysoxylum Malabaricum (Plant) Rel Props:Reference:ISBN:9770972795006 - 3. Outgoing r'ship
FOUND_INto/from Zanthoxylum Americanum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all