Episesamin
PubChem CID: 5204
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| Compound Synonyms | Asarinin, Episesamin, 7076-24-6, DESAMIN, NSC640330, 5-[3-(1,3-benzodioxol-5-yl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-1,3-benzodioxole, 2,6-Bis(3,4-(methylenedioxy)phenyl)-3,7-dioxabicyclo(3.3.0)octane, NSC36403, PSEUDO CUBEBIN, Sesamin, (+)-, 1,3-Benzodioxole, 5,5'-(tetrahydro-1H,3H-furo(3,4-c)furan-1,4-diyl)bis-, 1,3-Benzodioxole, 5,5'-(tetrahydro-1H,3H-furo[3,4-c]furan-1,4-diyl)bis-, DL-Asarinin, SCHEMBL94518, MLS002473155, CHEMBL1904496, DTXSID50871787, PEYUIKBAABKQKQ-UHFFFAOYSA-N, HMS2270B16, HMS3336K07, HMS3369D21, AAA13305, 1,4-Bis(1,3-benzodioxole-5-yl)tetrahydro-1H,3H-furo[3,4-c]furan, AKOS000277435, AKOS024282464, AC-6079, NSC-640330, DA-49023, NCI60_013439, SMR001397247, 2,6-Bis(3,4-methylenedioxyphenyl)-3,7-dioxabicyclo[3.3.0]octane, 1H,4-c]furan, tetrahydro-1,4-bis[3,4-(methylenedioxy)phenyl]-, (+)-, 1H,3H-Furo(3,4-c)furan, tetrahydro-1,4-bis(3,4-(methylenedioxy)phenyl)-, (+)-, 1H,4-c]furan, tetrahydro-1,4-bis[3,4-(methylenedioxy)phenyl]-, (1S,3aR,4S,6aR)-, 1, 5,5'-(tetrahydro-1H,3H-furo[3,4-c]furan-1,4-diyl)bis-, [1S-(1.alpha.,3a.alpha.,4.alpha.,6a.alpha.)]-, 1,3-Benzodioxole, 5,5'-(tetrahydro-1H,3H-furo(3,4-c)furan-1,4-diyl)bis-, (1S-(1.alpha.,3a.alpha.,4.alpha.,6a.alpha.))-, 5-[6-(1,3-benzodioxol-5-yl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-1,3-benzodioxole |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 55.4 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CC2CCC(C3CCC4C(C5CCC6CCCC6C5)CCC34)CC2C1 |
| Np Classifier Class | Furofuranoid lignans |
| Deep Smiles | COccO5)cccc6))COCCC5COC5cccccc6)OCO5 |
| Heavy Atom Count | 26.0 |
| Classyfire Class | Furanoid lignans |
| Description | Constituent of sesame oil. (+)-Sesamin is found in many foods, some of which are ginkgo nuts, sesame, flaxseed, and fats and oils. |
| Scaffold Graph Node Level | C1OC2CCC(C3OCC4C3COC4C3CCC4OCOC4C3)CC2O1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 482.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P83916, Q9UNA4, O75496, P43220, Q9NUW8, Q13148, n.a., Q03431 |
| Iupac Name | 5-[3-(1,3-benzodioxol-5-yl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-1,3-benzodioxole |
| Prediction Hob | 1.0 |
| Class | Furanoid lignans |
| Veber Rule | True |
| Classyfire Superclass | Lignans, neolignans and related compounds |
| Xlogp | 2.7 |
| Superclass | Lignans, neolignans and related compounds |
| Gsk 4 400 Rule | True |
| Molecular Formula | C20H18O6 |
| Scaffold Graph Node Bond Level | c1cc2c(cc1C1OCC3C(c4ccc5c(c4)OCO5)OCC13)OCO2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | PEYUIKBAABKQKQ-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.4 |
| Logs | -5.868 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.918 |
| Synonyms | (+)-segamin, (+)-Sesamin, D-(+)-sesamin, D-sesamin, Desamin, Fagarol, Pseudo cubebin, Sesamin, (+)-, Sezamin, (+)-Asarinin, (+)-Episesamin, 1-Asarinine, Episesamin, Isosesamin, L-asarinin, Xanthoxylin S, (+)-Segamin, D-(+)-Sesamin, D-Sesamin, Sesamin, (1R-(1alpha,3aalpha,4beta,6aalpha))-isomer, Epi-sesamin, Sesamin, Sesamin, (1R-(1alpha,3aalpha,4alpha,6aalpha))-isomer, Asarinin, (+)-sesamin, d-sesamin, sesamin, sesamin, d-, sesamin,(+) |
| Esol Class | Soluble |
| Functional Groups | COC, c1cOCO1 |
| Compound Name | Episesamin |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 1.0 |
| 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 | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -3.9349580615384627 |
| Inchi | InChI=1S/C20H18O6/c1-3-15-17(25-9-23-15)5-11(1)19-13-7-22-20(14(13)8-21-19)12-2-4-16-18(6-12)26-10-24-16/h1-6,13-14,19-20H,7-10H2 |
| Smiles | C1C2C(COC2C3=CC4=C(C=C3)OCO4)C(O1)C5=CC6=C(C=C5)OCO6 |
| Nring | 6.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Furanoid lignans |
| Np Classifier Superclass | Lignans |
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