Gomisin A
PubChem CID: 68781
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| Compound Synonyms | Schisandrol B, Schizandrol B, Gomisin A, 58546-54-6, DTXSID7048950, NCGC00181777-01, Schisandrol-B, DTXCID0028876, CAS-58546-54-6, NCGC00183134-01, Besigomsin (JAN/INN), SCHEMBL2701466, CHEMBL1834755, CHEBI:31272, ZWRRJEICIPUPHZ-SFDCACGMSA-N, Tox21_113370, Tox21_113433, PD014436, NS00127380, D01752 |
|---|---|
| Topological Polar Surface Area | 75.6 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 30.0 |
| Description | A polyphenol metabolite detected in biological fluids [PhenolExplorer] |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 588.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (9R,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)-hexaen-9-ol |
| Prediction Hob | 1.0 |
| Xlogp | 3.9 |
| Molecular Formula | C23H28O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ZWRRJEICIPUPHZ-SFDCACGMSA-N |
| Fcsp3 | 0.4782608695652174 |
| Logs | -5.542 |
| Rotatable Bond Count | 4.0 |
| Logd | 3.426 |
| Compound Name | Gomisin A |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 416.184 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 416.184 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 416.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.911114000000001 |
| Inchi | InChI=1S/C23H28O7/c1-12-7-13-8-16-20(30-11-29-16)22(28-6)17(13)18-14(10-23(12,2)24)9-15(25-3)19(26-4)21(18)27-5/h8-9,12,24H,7,10-11H2,1-6H3/t12-,23-/m1/s1 |
| Smiles | C[C@@H]1CC2=CC3=C(C(=C2C4=C(C(=C(C=C4C[C@@]1(C)O)OC)OC)OC)OC)OCO3 |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Epimedium Brevicornu (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Epimedium Wushanense (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Schisandra Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Schisandra Sphenanthera (Plant) Rel Props:Source_db:cmaup_ingredients