Dalbergione, 4-Methoxy-4'-Hydroxy-
PubChem CID: 3950721
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| Compound Synonyms | DALBERGIONE, 4-METHOXY-4'-HYDROXY-, 2-[1-(4-hydroxyphenyl)prop-2-enyl]-5-methoxycyclohexa-2,5-diene-1,4-dione, KBio2_005719, 2-(1-(4-hydroxyphenyl)prop-2-enyl)-5-methoxycyclohexa-2,5-diene-1,4-dione, Spectrum_000123, SpecPlus_000157, Spectrum2_000562, Spectrum3_000193, Spectrum4_001944, Spectrum5_000659, BSPBio_001745, KBioGR_002350, KBioSS_000583, SPECTRUM200798, DivK1c_006253, SPBio_000344, CHEMBL1374504, KBio1_001197, KBio2_000583, KBio2_003151, KBio3_001245, CHEBI:181804, DTXSID001346025, CCG-38728, SDCCGMLS-0066446.P001, NCGC00095491-01, NCGC00095491-02, NCGC00095491-03, SR-05000002517, SR-05000002517-1, 2-[1-(4-hydroxyphenyl)-2-propenyl]-5-methoxy-2,5-cyclohexadiene-1,4-dione, 3755-63-3 |
|---|---|
| Topological Polar Surface Area | 63.6 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 20.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 479.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | B2RXH2, P10636, P16050, O97447, P08684, O15296, O94782, Q9NUW8, Q9Y6L6, Q9NPD5 |
| Iupac Name | 2-[1-(4-hydroxyphenyl)prop-2-enyl]-5-methoxycyclohexa-2,5-diene-1,4-dione |
| Prediction Hob | 1.0 |
| Target Id | NPT48, NPT51, NPT792, NPT109 |
| Xlogp | 2.4 |
| Molecular Formula | C16H14O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DLCVFIMWFKVRTM-UHFFFAOYSA-N |
| Fcsp3 | 0.125 |
| Logs | -3.779 |
| Rotatable Bond Count | 4.0 |
| Logd | 1.438 |
| Compound Name | Dalbergione, 4-Methoxy-4'-Hydroxy- |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 270.089 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 270.089 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 270.28 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.9794608000000005 |
| Inchi | InChI=1S/C16H14O4/c1-3-12(10-4-6-11(17)7-5-10)13-8-15(19)16(20-2)9-14(13)18/h3-9,12,17H,1H2,2H3 |
| Smiles | COC1=CC(=O)C(=CC1=O)C(C=C)C2=CC=C(C=C2)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Dalbergia Odorifera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all