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Rubschisandrin

PubChem CID: 174277

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Compound Synonyms Rubschisandrin, Kadsuranin, Gomisin L1 methyl ether, 82467-51-4, CHEBI:5517, (-)-gamma-Schizandrin, (6S,7R)-1,2,3,13-tetramethoxy-6,7-dimethyl-5,6,7,8-tetrahydrobenzo[3',4']cycloocta[1',2':4,5]benzo[1,2-d][1,3]dioxole, (9S,10R)-3,4,5,19-TETRAMETHOXY-9,10-DIMETHYL-15,17-DIOXATETRACYCLO[10.7.0.0(2),?.0(1)?,(1)?]NONADECA-1(12),2(7),3,5,13,18-HEXAENE, (9S,10R)-3,4,5,19-tetramethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaene, 713102-92-2, Benzo[3,4]cycloocta[1,2-f][1,3]benzodioxole,5,6,7,8-tetrahydro-1,2,3,13-tetramethoxy-6,7-dimethyl-, stereoisomer, AC1L5B1B, Wuweizisu-B, CHEMBL513752, SCHEMBL2704277, HMS3885C15, BDBM50595038, s3600, AKOS037647836, CCG-268653, AS-74973, Q27106787, 5,6,7,8-tetrahydro-1,2,3,13-tetramethoxy-6,7- dimethylbenzo[3,4]cycloocta[1,2-f][1,3]benzodioxole
Topological Polar Surface Area 55.4
Hydrogen Bond Donor Count 0.0
Heavy Atom Count 29.0
Isotope Atom Count 0.0
Molecular Complexity 543.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 2.0
Uniprot Id n.a.
Iupac Name (9S,10R)-3,4,5,19-tetramethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaene
Prediction Hob 1.0
Xlogp 5.1
Molecular Formula C23H28O6
Prediction Swissadme 0.0
Inchi Key RTZKSTLPRTWFEV-QWHCGFSZSA-N
Fcsp3 0.4782608695652174
Logs -5.785
Rotatable Bond Count 4.0
Logd 4.124
Compound Name Rubschisandrin
Prediction Hob Swissadme 0.0
Exact Mass 400.189
Formal Charge 0.0
Monoisotopic Mass 400.189
Hydrogen Bond Acceptor Count 6.0
Molecular Weight 400.5
Covalent Unit Count 1.0
Total Atom Stereocenter Count 2.0
Total Bond Stereocenter Count 0.0
Esol -5.597027096551725
Inchi InChI=1S/C23H28O6/c1-12-7-14-9-16(24-3)20(25-4)22(26-5)18(14)19-15(8-13(12)2)10-17-21(23(19)27-6)29-11-28-17/h9-10,12-13H,7-8,11H2,1-6H3/t12-,13+/m0/s1
Smiles C[C@@H]1CC2=CC3=C(C(=C2C4=C(C(=C(C=C4C[C@@H]1C)OC)OC)OC)OC)OCO3
Nring 4.0
Defined Bond Stereocenter Count 0.0