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Sesamin, (-)-

PubChem CID: 382073

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Compound Synonyms (-)-sesamin, 13079-95-3, Sesamin, (-)-, AI3-21201, 9VCT11F572, SESAMIN, L-, 5-[(3R,3aS,6R,6aS)-3-(1,3-benzodioxol-5-yl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-1,3-benzodioxole, l-sesamin, 1,3-Benzodioxole, 5,5'-(tetrahydro-1H,3H-furo(3,4-c)furan-1,4-diyl)bis-, cis-(-)-, (1R,3aS,4R,6aS)-1,4-Bis(benzo[d][1,3]dioxol-5-yl)hexahydrofuro[3,4-c]furan, 1,3-BENZODIOXOLE, 5,5'-((1R,3AS,4R,6AS)-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-, (1R-(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-, [1R-(1.alpha.,3a.alpha.,4.alpha.,6a.alpha.)]-, diasesamin, UNII-9VCT11F572, CHEMBL1968861, HY-N0121A, PEYUIKBAABKQKQ-NSMLZSOPSA-N, GLXC-01882, NSC669389, AKOS040763738, AG-L-08506, NSC-669389, DA-59413, MS-25519, NCI60_024205, CS-0139937, E80819, Q27273279, 1,3-BENZODIOXOLE, 5,5'-(TETRAHYDRO-1H,3H-FURO(3,4-C)FURAN- 1,4-DIYL)BIS-, CIS-(-)-, 1,3-BENZODIOXOLE, 5,5'-(TETRAHYDRO-1H,3H-FURO(3,4-C)FURAN-1,4-DIYL)BIS-, (1R-(1ALPHA,3AALPHA,4ALPHA,6AALPHA))-
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))[C@@H]OC[C@@H][C@H]5CO[C@H]5cccccc6)OCO5
Heavy Atom Count 26.0
Classyfire Class Furanoid lignans
Scaffold Graph Node Level C1OC2CCC(C3OCC4C3COC4C3CCC4OCOC4C3)CC2O1
Isotope Atom Count 0.0
Molecular Complexity 482.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 4.0
Uniprot Id n.a.
Iupac Name 5-[(3R,3aS,6R,6aS)-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
Veber Rule True
Classyfire Superclass Lignans, neolignans and related compounds
Xlogp 2.7
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-NSMLZSOPSA-N
Silicos It Class Moderately soluble
Fcsp3 0.4
Logs -5.947
Rotatable Bond Count 2.0
Logd 3.406
Synonyms sesamin,(-)-
Esol Class Soluble
Functional Groups COC, c1cOCO1
Compound Name Sesamin, (-)-
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
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/t13-,14-,19+,20+/m1/s1
Smiles C1[C@@H]2[C@@H](CO[C@H]2C3=CC4=C(C=C3)OCO4)[C@@H](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
Np Classifier Superclass Lignans