Schisphenone
PubChem CID: 73351982
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| Compound Synonyms | SCHISPHENONE, CHEMBL2386338, (3S)-4-[6-[6-(hydroxymethyl)-2,3,4-trimethoxy-phenyl]-7-methoxy-1,3-benzodioxol-5-yl]-3-methyl-butan-2-one |
|---|---|
| Topological Polar Surface Area | 92.7 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 586.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Uniprot Id | n.a. |
| Iupac Name | (3S)-4-[6-[6-(hydroxymethyl)-2,3,4-trimethoxyphenyl]-7-methoxy-1,3-benzodioxol-5-yl]-3-methylbutan-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.8 |
| Molecular Formula | C23H28O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PNXAJTMQLCCLIC-LBPRGKRZSA-N |
| Fcsp3 | 0.4347826086956521 |
| Logs | -2.854 |
| Rotatable Bond Count | 9.0 |
| Logd | 2.525 |
| Compound Name | Schisphenone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 432.178 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 432.178 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 432.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.009259412903226 |
| Inchi | InChI=1S/C23H28O8/c1-12(13(2)25)7-14-8-17-21(31-11-30-17)23(29-6)18(14)19-15(10-24)9-16(26-3)20(27-4)22(19)28-5/h8-9,12,24H,7,10-11H2,1-6H3/t12-/m0/s1 |
| Smiles | C[C@@H](CC1=CC2=C(C(=C1C3=C(C(=C(C=C3CO)OC)OC)OC)OC)OCO2)C(=O)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Schisandra Neglecta (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all