Schisanhenol
PubChem CID: 73057
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| Compound Synonyms | Schisanhenol, (+)-Gomisin K3, 69363-14-0, gomisin K3, Schizanhenol, UNII-80Y5907NIW, 80Y5907NIW, NSC 330515, DTXSID40219452, NSC330515, NSC-330515, (9S,10R)-4,5,14,15,16-pentamethoxy-9,10-dimethyltricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaen-3-ol, Dibenzo(a,c)cycloocten-1-ol, 5,6,7,8-tetrahydro-2,3,10,11,12-pentamethoxy-6,7-dimethyl-, (6S,7R)-, DIBENZO(A,C)CYCLOOCTEN-1-OL, 5,6,7,8-TETRAHYDRO-2,3,10,11,12-PENTAMETHOXY-6,7-DIMETHYL-, (6S,7R,12AR)-, Dibenzo(a,c)cycloocten-1-ol, 5,6,7,8-tetrahydro-2,3,10,11,12-pentamethoxy-6,7-dimethyl-, stereoisomer, Dibenzo[a,c]cycloocten-1-ol, 5,6,7,8-tetrahydro-2,3,10,11,12-pentamethoxy-6,7-dimethyl-, (6S,7R)-, MLS000728486, CHEMBL490125, DTXCID60141943, HMS2214M09, NSC781767, AKOS040759072, FS74157, NSC-781767, NCGC00247517-01, AC-34852, SMR000445693, G0542, Q27269179 |
|---|---|
| Topological Polar Surface Area | 66.4 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 29.0 |
| Description | A polyphenol metabolite detected in biological fluids [PhenolExplorer] |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 516.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Uniprot Id | Q9NUW8, Q194T2, Q13315, Q92830, O75496, Q99700, P43220, P63092, n.a. |
| Iupac Name | (9S,10R)-4,5,14,15,16-pentamethoxy-9,10-dimethyltricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaen-3-ol |
| Prediction Hob | 1.0 |
| Target Id | NPT50, NPT524 |
| Xlogp | 4.9 |
| Molecular Formula | C23H30O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | FYSHYFPJBONYCQ-QWHCGFSZSA-N |
| Fcsp3 | 0.4782608695652174 |
| Logs | -4.84 |
| Rotatable Bond Count | 5.0 |
| Logd | 3.72 |
| Compound Name | Schisanhenol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 402.204 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 402.204 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 402.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.417526296551724 |
| Inchi | InChI=1S/C23H30O6/c1-12-8-14-10-16(25-3)21(27-5)20(24)18(14)19-15(9-13(12)2)11-17(26-4)22(28-6)23(19)29-7/h10-13,24H,8-9H2,1-7H3/t12-,13+/m0/s1 |
| Smiles | C[C@H]1CC2=CC(=C(C(=C2C3=C(C(=C(C=C3C[C@H]1C)OC)OC)OC)O)OC)OC |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Schisandra Arisanensis (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 Neglecta (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Schisandra Rubriflora (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Schisandra Sphenanthera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all