Schisandrin B
PubChem CID: 108130
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| Compound Synonyms | Schisandrin B, 61281-37-6, Schizandrin B, CHEMBL479488, 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, Schizandrin-B, Wuweizisu-B, gamma-Schisandrin, S(-) Schisandrin B, Schizandrin-B, 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, 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, S(-) Wuweizisu B, Gamma-Schisandrin ,(S), Schisandrin B (Standard), (+--)-gamma-schizandrin, SCHEMBL3380716, HY-N0089R, DTXSID60976772, RTZKSTLPRTWFEV-UHFFFAOYSA-N, GLXC-19128, HMS3652I13, BCP30085, Benzo(3,4)cycloocta(1,2-f)(1,3)benzodioxole, 5,6,7,8-tetrahydro-1,2,3,13-tetramethoxy-6,7-dimethyl-, (6R,7S,13aR)-, HY-N0089, BDBM50341711, AKOS015897166, CCG-208607, CS-3659, FS31355, NCGC00163663-01, 1ST40208, DB-050290, DB-055235, Schisandrin B, Wuweizisu-B, gamma-Schisandrin, SR-05000002175, SR-05000002175-2, (5S,6S,7S,13aS)-5,6,7,8-Tetrahydro-1,2,3,13-tetramethoxy-6,7-dimethylbenzo[3,4]cycloocta[1,2-f][1,3] benzodioxole-5,6-diol 5-Benzoate, 1,2,3,13-Tetramethoxy-6,7-dimethyl-5,6,7,8-tetrahydro-11H-benzo[3',4']cycloocta[1',2':4,5]benzo[1,2-d][1,3]dioxole, 3,4,5,19-TETRAMETHOXY-9,10-DIMETHYL-15,17-DIOXATETRACYCLO[10.7.0.0(2),?.0(1)?,(1)?]NONADECA-1(19),2(7),3,5,12,14(18)-HEXAENE, 3,4,5,19-tetramethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.0(2),?.0(1)?,(1)?]nonadeca-1(19),2,4,6,12,14(18)-hexaene |
|---|---|
| Topological Polar Surface Area | 55.4 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 29.0 |
| Description | A polyphenol metabolite detected in biological fluids [PhenolExplorer] |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 543.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | Q03164, Q13535, Q13315, P78527, P33527, n.a. |
| Iupac Name | 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 |
| Target Id | NPT4884, NPT524 |
| Xlogp | 5.1 |
| Molecular Formula | C23H28O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RTZKSTLPRTWFEV-UHFFFAOYSA-N |
| Fcsp3 | 0.4782608695652174 |
| Logs | -6.266 |
| Rotatable Bond Count | 4.0 |
| Logd | 4.001 |
| Compound Name | Schisandrin B |
| 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 |
| Smiles | CC1CC2=CC3=C(C(=C2C4=C(C(=C(C=C4CC1C)OC)OC)OC)OC)OCO3 |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Panax Ginseng (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Schisandra Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Schisandra Rubriflora (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Schisandra Sphenanthera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Zanthoxylum Schinifolium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all