Lappaol F
PubChem CID: 73425459
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| Compound Synonyms | Lappaol F, 69394-17-8, UNII-5CE539C44W, 5CE539C44W, 2(3H)-Furanone, 3,4-bis(((2S,3R)-2,3-dihydro-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-5-benzofuranyl)methyl)dihydro-, (3R,4R)-, 2(3H)-Furanone, 3,4-bis[[(2S,3R)-2,3-dihydro-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-5-benzofuranyl]methyl]dihydro-, (3R,4R)-, (3R,4R)-3,4-bis[[(2S,3R)-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]methyl]oxolan-2-one, DTXSID201318593, HY-N7223, AKOS040761967, DA-74887, CS-0105891, Q27261829 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 163.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC(CC2CCC3CC(C4CCCCC4)CC3C2)C1CC1CCC2CC(C3CCCCC3)CC2C1 |
| Np Classifier Class | Dibenzylbutyrolactone lignans, Neolignans |
| Deep Smiles | OC[C@H]cccC[C@H]C=O)OC[C@@H]5CcccOC))ccc6)[C@H]CO))[C@H]O5)cccccc6)OC)))O)))))))))))))))))))ccc6O[C@@H]9cccccc6)OC)))O))))))))OC |
| Heavy Atom Count | 52.0 |
| Classyfire Class | 2-arylbenzofuran flavonoids |
| Description | Lappaol f is a member of the class of compounds known as 2-arylbenzofuran flavonoids. 2-arylbenzofuran flavonoids are phenylpropanoids containing the 2-phenylbenzofuran moiety. Lappaol f is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Lappaol f can be found in burdock, which makes lappaol f a potential biomarker for the consumption of this food product. |
| Scaffold Graph Node Level | OC1OCC(CC2CCC3OC(C4CCCCC4)CC3C2)C1CC1CCC2OC(C3CCCCC3)CC2C1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1170.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (3R,4R)-3,4-bis[[(2S,3R)-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]methyl]oxolan-2-one |
| Prediction Hob | 0.0 |
| Class | 2-arylbenzofuran flavonoids |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 4.5 |
| Superclass | Phenylpropanoids and polyketides |
| Gsk 4 400 Rule | False |
| Molecular Formula | C40H42O12 |
| Scaffold Graph Node Bond Level | O=C1OCC(Cc2ccc3c(c2)CC(c2ccccc2)O3)C1Cc1ccc2c(c1)CC(c1ccccc1)O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YXNKOCZXAVTXTG-NYGVLQSXSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.375 |
| Rotatable Bond Count | 12.0 |
| Synonyms | (+)-Lappaol F, lappaol f |
| Esol Class | Poorly soluble |
| Functional Groups | CO, COC(C)=O, cO, cOC |
| Compound Name | Lappaol F |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 714.268 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 714.268 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 714.8 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Lipinski Rule Of 5 | False |
| Esol | -6.649775261538463 |
| Inchi | InChI=1S/C40H42O12/c1-46-32-15-22(5-7-30(32)43)36-28(17-41)26-11-20(13-34(48-3)38(26)51-36)9-24-19-50-40(45)25(24)10-21-12-27-29(18-42)37(52-39(27)35(14-21)49-4)23-6-8-31(44)33(16-23)47-2/h5-8,11-16,24-25,28-29,36-37,41-44H,9-10,17-19H2,1-4H3/t24-,25+,28-,29-,36+,37+/m0/s1 |
| Smiles | COC1=CC(=CC2=C1O[C@@H]([C@H]2CO)C3=CC(=C(C=C3)O)OC)C[C@H]4COC(=O)[C@@H]4CC5=CC6=C(C(=C5)OC)O[C@@H]([C@H]6CO)C7=CC(=C(C=C7)O)OC |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Taxonomy Direct Parent | 2-arylbenzofuran flavonoids |
| Np Classifier Superclass | Lignans |
- 1. Outgoing r'ship
FOUND_INto/from Arctium Lappa (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all;npass_chem_all