Pabulenol
PubChem CID: 3009225
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| Compound Synonyms | Pabulenol, 33889-70-2, 1P9F66D29E, UNII-1P9F66D29E, 4-[(2S)-2-hydroxy-3-methylbut-3-enoxy]furo[3,2-g]chromen-7-one, 7H-Furo(3,2-g)(1)benzopyran-7-one, 4-(((2S)-hydroxy-3-methyl-3-butenyl)oxy)-, 4-(((2S)-2-HYDROXY-3-METHYL-3-BUTENYL)OXY)-7H-FURO(3,2-G)(1)BENZOPYRAN-7-ONE, 7H-FURO(3,2-G)(1)BENZOPYRAN-7-ONE, 4-(((2S)-2-HYDROXY-3-METHYL-3-BUTENYL)OXY)-, 7H-FURO(3,2-G)(1)BENZOPYRAN-7-ONE, 4-((2-HYDROXY-3-METHYL-3-BUTENYL)OXY)-, (-)-, 4-((2S)-2-hydroxy-3-methylbut-3-enoxy)furo(3,2-g)chromen-7-one, 4-(2-Hydroxy-3-methylbut-3-enyloxy)-7H-furo(3,2-g)chromen-7-one, 4-(2-Hydroxy-3-methylbut-3-enyloxy)-7H-furo[3,2-g]chromen-7-one, 7H-Furo(3,2-g)(1)benzopyran-7-one, 4-((2-hydroxy-3-methyl-3-buten-1-yl)oxy)-, 7H-Furo[3,2-g][1]benzopyran-7-one, 4-[(2-hydroxy-3-methyl-3-buten-1-yl)oxy]-, AKOS040763721, Q27252714, {5-[2''(R)-Hydroxy-3''-methyl-3''-butenyl-oxy]furocoumarin}, 4-[(2S)-2-hydroxy-3-methyl-but-3-enoxy]furo[3,2-g]chromen-7-one |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 68.9 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2CC3CCCC3CC2C1 |
| Np Classifier Class | Furocoumarins, Simple coumarins |
| Deep Smiles | O=ccccco6)cccc6OC[C@H]C=C)C))O)))))cco5 |
| Heavy Atom Count | 21.0 |
| Classyfire Class | Coumarins and derivatives |
| Scaffold Graph Node Level | OC1CCC2CC3CCOC3CC2O1 |
| Classyfire Subclass | Furanocoumarins |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 458.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | 4-[(2S)-2-hydroxy-3-methylbut-3-enoxy]furo[3,2-g]chromen-7-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 2.9 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C16H14O5 |
| Scaffold Graph Node Bond Level | O=c1ccc2cc3ccoc3cc2o1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BVMOMQJYQYBMKL-GFCCVEGCSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.1875 |
| Logs | -3.289 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.81 |
| Synonyms | pabulenol |
| Esol Class | Soluble |
| Functional Groups | C=C(C)C, CO, c=O, cOC, coc |
| Compound Name | Pabulenol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 286.084 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 286.084 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 286.28 |
| 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 | -2.571349838095238 |
| Inchi | InChI=1S/C16H14O5/c1-9(2)12(17)8-20-16-10-3-4-15(18)21-14(10)7-13-11(16)5-6-19-13/h3-7,12,17H,1,8H2,2H3/t12-/m1/s1 |
| Smiles | CC(=C)[C@@H](COC1=C2C=CC(=O)OC2=CC3=C1C=CO3)O |
| Nring | 3.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Coumarins |
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