5-hydroxy-2-(4-hydroxyphenyl)-8,9,9-trimethyl-3,8-dihydro-2H-furo[2,3-h]chromen-4-one
PubChem CID: 5315116
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| Compound Synonyms | 50868-49-0, SCHEMBL19665249, DB-260281, 2,3,8,9-Tetrahydro-5-hydroxy-2-(4-hydroxyphenyl)-8,9,9-trimethyl-4H-furo[2,3-h]-1-benzopyran-4-one |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 76.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC(C2CCCCC2)CC2C1CCC1CCCC12 |
| Np Classifier Class | Flavanones |
| Deep Smiles | Occcccc6))CCC=O)ccO6)cccc6O)))OCC5C)C))C |
| Heavy Atom Count | 25.0 |
| Classyfire Class | Flavonoids |
| Scaffold Graph Node Level | OC1CC(C2CCCCC2)OC2C1CCC1OCCC12 |
| Classyfire Subclass | Flavans |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 524.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5-hydroxy-2-(4-hydroxyphenyl)-8,9,9-trimethyl-3,8-dihydro-2H-furo[2,3-h]chromen-4-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 4.1 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C20H20O5 |
| Scaffold Graph Node Bond Level | O=C1CC(c2ccccc2)Oc2c1ccc1c2CCO1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | KITUBOBTRYFYBY-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.35 |
| Logs | -4.538 |
| Rotatable Bond Count | 1.0 |
| Logd | 3.615 |
| Synonyms | ugonin d |
| Esol Class | Moderately soluble |
| Functional Groups | cC(C)=O, cO, cOC |
| Compound Name | 5-hydroxy-2-(4-hydroxyphenyl)-8,9,9-trimethyl-3,8-dihydro-2H-furo[2,3-h]chromen-4-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 340.131 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 340.131 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 340.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -4.797325 |
| Inchi | InChI=1S/C20H20O5/c1-10-20(2,3)18-16(24-10)9-14(23)17-13(22)8-15(25-19(17)18)11-4-6-12(21)7-5-11/h4-7,9-10,15,21,23H,8H2,1-3H3 |
| Smiles | CC1C(C2=C(O1)C=C(C3=C2OC(CC3=O)C4=CC=C(C=C4)O)O)(C)C |
| Nring | 4.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Flavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Helminthostachys Zeylanica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all