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Arisanschinin K

PubChem CID: 332607

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Compound Synonyms Arisanschinin K, SCHISANTERIN A, 129445-43-8, NSC330516, Schisantherin, Schisantherin A,(S), CHEMBL1704343, UFCGDBKFOKKVAC-UHFFFAOYSA-N, HMS3885I10, EFA44543, Schisantherin A, >=98% (HPLC), s3880, AKOS040760696, CCG-208608, NSC-330516, NCGC00163664-01, LS-15282, NCI60_002892, SR-05000002172, SR-05000002172-2, 6-Hydroxy-1,2,3,13-tetramethoxy-6,7-dimethyl-5,6,7,8-tetrahydrobenzo[3,4]cycloocta[1,2-f][1,3]benzodioxol-5-yl benzoate #, Benzo[3,2-f][1,3]benzodioxole-5,6-diol, 5,6,7,8-tetrahydro-1,2,3,13-tetramethoxy-6,7-dimethyl-, 5-benzoate, stereoisomer
Topological Polar Surface Area 102.0
Hydrogen Bond Donor Count 1.0
Heavy Atom Count 39.0
Isotope Atom Count 0.0
Molecular Complexity 833.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Uniprot Id Q92830
Iupac Name (9-hydroxy-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)-hexaen-8-yl) benzoate
Prediction Hob 1.0
Xlogp 5.0
Molecular Formula C30H32O9
Prediction Swissadme 0.0
Inchi Key UFCGDBKFOKKVAC-UHFFFAOYSA-N
Fcsp3 0.3666666666666666
Logs -5.109
Rotatable Bond Count 7.0
Logd 3.589
Compound Name Arisanschinin K
Prediction Hob Swissadme 0.0
Exact Mass 536.205
Formal Charge 0.0
Monoisotopic Mass 536.205
Hydrogen Bond Acceptor Count 9.0
Molecular Weight 536.6
Covalent Unit Count 1.0
Total Atom Stereocenter Count 3.0
Total Bond Stereocenter Count 0.0
Esol -6.208915861538464
Inchi InChI=1S/C30H32O9/c1-16-12-18-13-21-25(38-15-37-21)26(35-5)22(18)23-19(14-20(33-3)24(34-4)27(23)36-6)28(30(16,2)32)39-29(31)17-10-8-7-9-11-17/h7-11,13-14,16,28,32H,12,15H2,1-6H3
Smiles CC1CC2=CC3=C(C(=C2C4=C(C(=C(C=C4C(C1(C)O)OC(=O)C5=CC=CC=C5)OC)OC)OC)OC)OCO3
Nring 5.0
Defined Bond Stereocenter Count 0.0