Schizotenuin F
PubChem CID: 10347565
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| Compound Synonyms | Schizotenuin F, Methyl melitrate A, CHEBI:169046, 3-(3,4-dihydroxyphenyl)-2-[(E)-3-[4-[(Z)-1-(3,4-dihydroxyphenyl)-3-methoxy-3-oxoprop-1-en-2-yl]oxy-3-hydroxyphenyl]prop-2-enoyl]oxypropanoic acid, 3-(3,4-dihydroxyphenyl)-2-{[(2E)-3-(4-{[(1Z)-1-(3,4-dihydroxyphenyl)-3-methoxy-3-oxoprop-1-en-2-yl]oxy}-3-hydroxyphenyl)prop-2-enoyl]oxy}propanoic acid |
|---|---|
| Topological Polar Surface Area | 200.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 40.0 |
| Description | Constituent of Salvia officinalis (sage). Schizotenuin F is found in tea and herbs and spices. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 932.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-(3,4-dihydroxyphenyl)-2-[(E)-3-[4-[(Z)-1-(3,4-dihydroxyphenyl)-3-methoxy-3-oxoprop-1-en-2-yl]oxy-3-hydroxyphenyl]prop-2-enoyl]oxypropanoic acid |
| Prediction Hob | 0.0 |
| Xlogp | 4.0 |
| Molecular Formula | C28H24O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JRSJLGASDWZQGF-ILWOKKNDSA-N |
| Fcsp3 | 0.1071428571428571 |
| Logs | -3.875 |
| Rotatable Bond Count | 12.0 |
| Logd | 1.643 |
| Synonyms | Methyl melitrate A, Schizotenuin F |
| Compound Name | Schizotenuin F |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 552.127 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 552.127 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 552.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -5.3453256000000025 |
| Inchi | InChI=1S/C28H24O12/c1-38-28(37)25(14-17-3-7-19(30)21(32)12-17)39-23-8-4-15(10-22(23)33)5-9-26(34)40-24(27(35)36)13-16-2-6-18(29)20(31)11-16/h2-12,14,24,29-33H,13H2,1H3,(H,35,36)/b9-5+,25-14- |
| Smiles | COC(=O)/C(=C/C1=CC(=C(C=C1)O)O)/OC2=C(C=C(C=C2)/C=C/C(=O)OC(CC3=CC(=C(C=C3)O)O)C(=O)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Schizonepeta Tenuifolia (Plant) Rel Props:Source_db:cmaup_ingredients