Dihydroxanthyletin
PubChem CID: 10466390
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| Compound Synonyms | DIHYDROXANTHYLETIN, CHEMBL1934198, 2,2-dimethyl-3,4-dihydropyrano(3,2-g)chromen-8-one, 2,2-dimethyl-3,4-dihydropyrano[3,2-g]chromen-8-one, SCHEMBL4741095, BDBM50361394, AKOS000278012 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 35.5 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2CC3CCCCC3CC2C1 |
| Np Classifier Class | Pyranocoumarins, Simple coumarins |
| Deep Smiles | CCC)CCccO6)cccc6)ccc=O)o6 |
| Heavy Atom Count | 17.0 |
| Classyfire Class | Coumarins and derivatives |
| Scaffold Graph Node Level | OC1CCC2CC3CCCOC3CC2O1 |
| Classyfire Subclass | Pyranocoumarins |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 358.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P56817 |
| Iupac Name | 2,2-dimethyl-3,4-dihydropyrano[3,2-g]chromen-8-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 2.9 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C14H14O3 |
| Scaffold Graph Node Bond Level | O=c1ccc2cc3c(cc2o1)OCCC3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OHVLVQZSSLHFMS-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.3571428571428571 |
| Logs | -4.919 |
| Rotatable Bond Count | 0.0 |
| Logd | 3.077 |
| Synonyms | dihydroxanthyletin |
| Esol Class | Soluble |
| Functional Groups | c=O, cOC, coc |
| Compound Name | Dihydroxanthyletin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 230.094 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 230.094 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 230.26 |
| 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 | -2.4589247176470588 |
| Inchi | InChI=1S/C14H14O3/c1-14(2)6-5-10-7-9-3-4-13(15)16-11(9)8-12(10)17-14/h3-4,7-8H,5-6H2,1-2H3 |
| Smiles | CC1(CCC2=C(O1)C=C3C(=C2)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 Ammi Majus (Plant) Rel Props:Reference:ISBN:9788185042145 - 2. Outgoing r'ship
FOUND_INto/from Chamaecrista Pumila (Plant) Rel Props:Reference:ISBN:9770972795006; ISBN:9788185042114 - 3. Outgoing r'ship
FOUND_INto/from Zanthoxylum Spinosum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all