Ostruthol
PubChem CID: 6441273
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| Compound Synonyms | Ostruthol, Osthrutol, Ostrutol, 642-08-0, UNII-DRR3UAR32Y, DRR3UAR32Y, OSTRUTHOL [MI], [(2R)-3-hydroxy-3-methyl-1-(7-oxofuro[3,2-g]chromen-4-yl)oxybutan-2-yl] (Z)-2-methylbut-2-enoate, CHEBI:69831, (R-(Z))-(2-Hydroxy-2-methyl-1-(((7-oxo-7H-furo(3,2-g)(1)benzopyran-4-yl)oxy)methyl)propyl) 2-methyl-2-butenoate, 2-Butenoic acid, 2-methyl-, (2-hydroxy-2-methyl-1-(((7-oxo-7H-furo(3,2-g)(1)benzopyran-4-yl)oxy)methyl)propyl) ester, (R-(Z))-, 2-Butenoic acid, 2-methyl-, 2-hydroxy-2-methyl-1-[[(7-oxo-7H-furo[3,2-g][1]benzopyran-4-yl)oxy]methyl]propyl ester, [R-(Z)]-, 5-Benzofuranacrylic acid, 4-(2,3-dihydroxy-3-methylbutoxy)-6-hydroxy-, .delta.-lactone, 2-angelate, 2-BUTENOIC ACID, 2-METHYL-, (1R)-2-HYDROXY-2-METHYL-1-(((7-OXO-7H-FURO(3,2-G)(1)BENZOPYRAN-4-YL)OXY)METHYL)PROPYL ESTER, (2Z)-, 2-Butenoic acid, 2-methyl-, (1R)-2-hydroxy-2-methyl-1-[[(7-oxo-7H-furo[3,2-g][1]benzopyran-4-yl)oxy]methyl]propyl ester, (2Z)-, CROTONIC ACID, 2-METHYL-, 2-ESTER WITH 4-(2,3-DIHYDROXY-3-METHYLBUTOXY)-7H-FURO(3,2-G)(1)BENZOPYRAN-7-ONE, (Z)-(-)-, ((2R)-3-hydroxy-3-methyl-1-(7-oxofuro(3,2-g)chromen-4-yl)oxybutan-2-yl) (Z)-2-methylbut-2-enoate, 2-Butenoic acid, 2-methyl-, 2-hydroxy-2-methyl-1-(((7-oxo-7H-furo(3,2-g)(1)benzopyran-4-yl)oxy)methyl)propyl ester, (R-(Z))-, SCHEMBL5088602, CHEMBL1812644, DTXSID801318703, (R,Z)-3-Hydroxy-3-methyl-1-((7-oxo-7H-furo[3,2-g]chromen-4-yl)oxy)butan-2-yl 2-methylbut-2-enoate, NS00094516, Q27138171, 5-BENZOFURANACRYLIC ACID, 4-(2,3-DIHYDROXY-3-METHYLBUTOXY)-6-HYDROXY-, DELTA-LACTONE, 2-ANGELATE |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 95.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2CC3CCCC3CC2C1 |
| Np Classifier Class | Furocoumarins |
| Deep Smiles | C/C=CC=O)O[C@@H]CO)C)C))COccccoc5ccc9ccc=O)o6))))))))))))))))))/C |
| Heavy Atom Count | 28.0 |
| Classyfire Class | Coumarins and derivatives |
| Scaffold Graph Node Level | OC1CCC2CC3CCOC3CC2O1 |
| Classyfire Subclass | Furanocoumarins |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 666.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | [(2R)-3-hydroxy-3-methyl-1-(7-oxofuro[3,2-g]chromen-4-yl)oxybutan-2-yl] (Z)-2-methylbut-2-enoate |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 3.4 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C21H22O7 |
| Scaffold Graph Node Bond Level | O=c1ccc2cc3ccoc3cc2o1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | WXULKGXQMWVWMP-OMLDUKLJSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.3333333333333333 |
| Rotatable Bond Count | 7.0 |
| Synonyms | ostruthol |
| Esol Class | Moderately soluble |
| Functional Groups | C/C=C(/C)C(=O)OC, CO, c=O, cOC, coc |
| Compound Name | Ostruthol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 386.137 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 386.137 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 386.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Esol | -3.175651428571429 |
| Inchi | InChI=1S/C21H22O7/c1-5-12(2)20(23)28-17(21(3,4)24)11-26-19-13-6-7-18(22)27-16(13)10-15-14(19)8-9-25-15/h5-10,17,24H,11H2,1-4H3/b12-5-/t17-/m1/s1 |
| Smiles | C/C=C(/C)\C(=O)O[C@H](COC1=C2C=CC(=O)OC2=CC3=C1C=CO3)C(C)(C)O |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Np Classifier Superclass | Coumarins |
- 1. Outgoing r'ship
FOUND_INto/from Angelica Archangelica (Plant) Rel Props:Reference:ISBN:9770972795006; ISBN:9788185042053 - 2. Outgoing r'ship
FOUND_INto/from Peucedanum Ostruthium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all