Lappaol H
PubChem CID: 24758070
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| Compound Synonyms | Lappaol H, 69394-18-9 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 225.0 |
| Hydrogen Bond Donor Count | 8.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC(CC2CCCC(CCC3CCCCC3)C2)C1CC1CCCC(CCC2CCCCC2)C1 |
| Np Classifier Class | Dibenzylbutyrolactone lignans, Neolignans |
| Deep Smiles | OCCCcccccc6)OC)))O)))))O))cccCCC=O)OCC5CcccOC))ccc6)CCcccccc6)OC)))O)))))O))CO))))O))))))))))))ccc6O))OC |
| Heavy Atom Count | 54.0 |
| Classyfire Class | Furanoid lignans |
| Description | Lappaol h is a member of the class of compounds known as dibenzylbutyrolactone lignans. Dibenzylbutyrolactone lignans are lignan compounds containing a 3,4-dibenzyloxolan-2-one moiety. Lappaol h is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Lappaol h can be found in burdock, which makes lappaol h a potential biomarker for the consumption of this food product. |
| Scaffold Graph Node Level | OC1OCC(CC2CCCC(CCC3CCCCC3)C2)C1CC1CCCC(CCC2CCCCC2)C1 |
| Classyfire Subclass | Tetrahydrofuran lignans |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1150.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3,4-bis[[3-[1,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]-4-hydroxy-5-methoxyphenyl]methyl]oxolan-2-one |
| Class | Furanoid lignans |
| Veber Rule | False |
| Classyfire Superclass | Lignans, neolignans and related compounds |
| Xlogp | 2.9 |
| Superclass | Lignans, neolignans and related compounds |
| Subclass | Tetrahydrofuran lignans |
| Gsk 4 400 Rule | False |
| Molecular Formula | C40H46O14 |
| Scaffold Graph Node Bond Level | O=C1OCC(Cc2cccc(CCc3ccccc3)c2)C1Cc1cccc(CCc2ccccc2)c1 |
| Inchi Key | ZBAWFXNLUOUBMU-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 16.0 |
| Synonyms | lappaol h |
| Esol Class | Moderately soluble |
| Functional Groups | CO, COC(C)=O, cO, cOC |
| Compound Name | Lappaol H |
| Kingdom | Organic compounds |
| Exact Mass | 750.289 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 750.289 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 750.8 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C40H46O14/c1-50-32-15-22(5-7-30(32)43)36(45)28(17-41)26-11-20(13-34(52-3)38(26)47)9-24-19-54-40(49)25(24)10-21-12-27(39(48)35(14-21)53-4)29(18-42)37(46)23-6-8-31(44)33(16-23)51-2/h5-8,11-16,24-25,28-29,36-37,41-48H,9-10,17-19H2,1-4H3 |
| Smiles | COC1=CC(=CC(=C1O)C(CO)C(C2=CC(=C(C=C2)O)OC)O)CC3COC(=O)C3CC4=CC(=C(C(=C4)OC)O)C(CO)C(C5=CC(=C(C=C5)O)OC)O |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Taxonomy Direct Parent | Dibenzylbutyrolactone lignans |
| Np Classifier Superclass | Lignans |
- 1. Outgoing r'ship
FOUND_INto/from Arctium Lappa (Plant) Rel Props:Source_db:fooddb_chem_all