Shuterol
PubChem CID: 184476
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| Compound Synonyms | Shuterol, 105377-76-2, (2R,6R,7R)-4,6-dihydroxy-7-(4-hydroxyphenyl)-2-prop-1-en-2-yl-2,3,6,7-tetrahydrofuro[3,2-g]chromen-5-one, (2R)-2,3,6,7-Tetrahydro-4,6alpha-dihydroxy-7beta-(4-hydroxyphenyl)-2beta-(1-methylethenyl)-5H-furo[3,2-g][1]be, DTXSID90909477, 4,6-Dihydroxy-7-(4-hydroxyphenyl)-2-(prop-1-en-2-yl)-2,3,6,7-tetrahydro-5H-furo[3,2-g][1]benzopyran-5-one, 5H-Furo(3,2-g)(1)benzopyran-5-one, 2,3,6,7-tetrahydro-4,6-dihydroxy-7-(4-hydroxyphenyl)-2-(1-methylethenyl)-, (2R-(2alpha,6beta,7alpha))-, 5H-Furo(3,2-g)(1)benzopyran-5-one, 2,3,6,7-tetrahydro-4,6-dihydroxy-7-(4-hydroxyphenyl)-2-(1-methylethenyl)-, (2R-(2alpha,6beta,7alpha))- |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 96.2 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC(C2CCCCC2)CC2CC3CCCC3CC12 |
| Np Classifier Class | Dihydroflavonols |
| Deep Smiles | CC=C)[C@H]CccO5)cccc6O))C=O)[C@@H][C@H]O6)cccccc6))O))))))O |
| Heavy Atom Count | 26.0 |
| Classyfire Class | Flavonoids |
| Scaffold Graph Node Level | OC1CC(C2CCCCC2)OC2CC3OCCC3CC12 |
| Classyfire Subclass | Flavans |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 569.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (2R,6R,7R)-4,6-dihydroxy-7-(4-hydroxyphenyl)-2-prop-1-en-2-yl-2,3,6,7-tetrahydrofuro[3,2-g]chromen-5-one |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 3.5 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C20H18O6 |
| Scaffold Graph Node Bond Level | O=C1CC(c2ccccc2)Oc2cc3c(cc21)CCO3 |
| Inchi Key | SSLFFCGTMHUDHS-CAYVGHNUSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | shuterol |
| Esol Class | Moderately soluble |
| Functional Groups | C=C(C)C, CO, cC(C)=O, cO, cOC |
| Compound Name | Shuterol |
| Exact Mass | 354.11 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 354.11 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 354.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C20H18O6/c1-9(2)13-7-12-14(25-13)8-15-16(17(12)22)18(23)19(24)20(26-15)10-3-5-11(21)6-4-10/h3-6,8,13,19-22,24H,1,7H2,2H3/t13-,19+,20-/m1/s1 |
| Smiles | CC(=C)[C@H]1CC2=C(C3=C(C=C2O1)O[C@@H]([C@H](C3=O)O)C4=CC=C(C=C4)O)O |
| 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 Shuteria Involucrata (Plant) Rel Props:Reference:ISBN:9788185042138