Retusin 7-Methyl Ether
PubChem CID: 6710639
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| Compound Synonyms | RETUSIN 7-METHYL ETHER, 8-hydroxy-7-methoxy-3-(4-methoxyphenyl)chromen-4-one, SULFUR BROMOPENTAFLUORIDE PLEASE INQUIRE, 15607-89-3, KBio2_006097, Spectrum_000481, Spectrum2_000055, Spectrum3_001266, Spectrum4_001287, Spectrum5_000013, BSPBio_002832, KBioGR_001633, KBioSS_000961, SPECTRUM240645, SPBio_000209, CHEMBL1290347, KBio2_000961, KBio2_003529, KBio3_002332, CHEBI:190118, DTXSID301347915, CCG-38359, SDCCGMLS-0066500.P001, NCGC00095551-01, NCGC00095551-02, NCGC00178446-01, SR-05000002550, SR-05000002550-1, BRD-K59294488-001-02-1, 8-Hydroxy-7-methoxy-3-(4-methoxyphenyl)-4H-chromen-4-one |
|---|---|
| Topological Polar Surface Area | 65.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 438.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P02545, Q16637, P10828, P10636, P51450, P00352, Q03164, P04637, P08684, Q9NUW8, Q9NPD5, Q9Y6L6 |
| Iupac Name | 8-hydroxy-7-methoxy-3-(4-methoxyphenyl)chromen-4-one |
| Prediction Hob | 1.0 |
| Target Id | NPT483, NPT93, NPT46, NPT51, NPT94, NPT539, NPT109 |
| Xlogp | 2.8 |
| Molecular Formula | C17H14O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RRCYPDDIDYVEIW-UHFFFAOYSA-N |
| Fcsp3 | 0.1176470588235294 |
| Logs | -4.268 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.634 |
| Compound Name | Retusin 7-Methyl Ether |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 298.084 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 298.084 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 298.29 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.277004618181818 |
| Inchi | InChI=1S/C17H14O5/c1-20-11-5-3-10(4-6-11)13-9-22-17-12(15(13)18)7-8-14(21-2)16(17)19/h3-9,19H,1-2H3 |
| Smiles | COC1=CC=C(C=C1)C2=COC3=C(C2=O)C=CC(=C3O)OC |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Pongamia Pinnata (Plant) Rel Props:Source_db:npass_chem_all