Ugonin C
PubChem CID: 5315115
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| Compound Synonyms | Ugonin C, 50868-48-9, 5-hydroxy-2-(4-hydroxyphenyl)-3-methoxy-8,9,9-trimethyl-8H-furo[2,3-h]chromen-4-one, 5-hydroxy-2-(4-hydroxyphenyl)-3-methoxy-8,9,9-trimethyl-8H-furo(2,3-h)chromen-4-one, SCHEMBL19665235, CHEBI:197166, LMPK12112680, DB-257311, 5-hydroxy-2-(4-hydroxyphenyl)-3-methoxy-8,9,9-trimethyl-8H-uro[2,3-h]chromen-4-one, (-)-8,9-Dihydro-5-hydroxy-2-(4-hydroxyphenyl)-3-methoxy-8,9,9-trimethyl-4H-furo[2,3-h]-1-benzopyran-4-one |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 85.2 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC(C2CCCCC2)CC2C1CCC1CCCC12 |
| Np Classifier Class | Flavonols |
| Deep Smiles | COccoccc6=O))cO)ccc6CC)C)CO5)C))))))))))cccccc6))O |
| Heavy Atom Count | 27.0 |
| Classyfire Class | Flavonoids |
| Scaffold Graph Node Level | OC1CC(C2CCCCC2)OC2C1CCC1OCCC12 |
| Classyfire Subclass | O-methylated flavonoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 633.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5-hydroxy-2-(4-hydroxyphenyl)-3-methoxy-8,9,9-trimethyl-8H-furo[2,3-h]chromen-4-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 4.5 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C21H20O6 |
| Scaffold Graph Node Bond Level | O=c1cc(-c2ccccc2)oc2c3c(ccc12)OCC3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | QJGHPSMBMKFFEE-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.2857142857142857 |
| Logs | -4.127 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.662 |
| Synonyms | ugonin c |
| Esol Class | Moderately soluble |
| Functional Groups | c=O, cO, cOC, coc |
| Compound Name | Ugonin C |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 368.126 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 368.126 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 368.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -4.912705518518519 |
| Inchi | InChI=1S/C21H20O6/c1-10-21(2,3)16-14(26-10)9-13(23)15-17(24)20(25-4)18(27-19(15)16)11-5-7-12(22)8-6-11/h5-10,22-23H,1-4H3 |
| Smiles | CC1C(C2=C(O1)C=C(C3=C2OC(=C(C3=O)OC)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 |
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