4-Methoxydalbergione
PubChem CID: 99926
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| Compound Synonyms | 4-Methoxydalbergione, 28396-75-0, 2-Methoxy-5-(1-phenylallyl)-4-benzoquinone, NSC 269121, 2-Methoxy-5-(1-phenylallyl)-p-benzoquinone, NSC269121, NSC629750, 2-methoxy-5-(1-phenylprop-2-enyl)cyclohexa-2,5-diene-1,4-dione, 2,5-Cyclohexadiene-1,4-dione, 2-methoxy-5-(1-phenyl-2-propenyl)-, Spectrum_001081, SpecPlus_000079, Spectrum2_000654, Spectrum3_000201, Spectrum4_000941, Spectrum5_001903, BSPBio_001781, KBioGR_001522, KBioSS_001561, SPECTRUM201092, DivK1c_006175, SPBio_000687, CHEMBL1554531, KBio1_001119, KBio2_001561, KBio2_004129, KBio2_006697, KBio3_001281, 2-methoxy-5-(1-phenylallyl)cyclohexa-2,5-diene-1,4-dione, DTXSID201315149, CAA54395, EAA64686, CCG-38560, NSC-269121, NSC-629750, SDCCGMLS-0066445.P001, NCGC00095497-01, NCGC00095497-02, NCI60_002183, PD002197, 2-methoxy-5-(1-phenylallyl)-1,4-benzoquinone, SR-05000002505, SR-05000002505-1, 2-Methoxy-5-(1-phenyl-2-propenyl)benzo-1,4-quinone |
|---|---|
| Topological Polar Surface Area | 43.4 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 19.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 451.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | Q99714, B2RXH2, Q9NUW8, P10636, P51450, P00352, P16050, Q03164, O97447, O75604, P15428, P04637, P08684, O15296, Q13951, P11473, Q9UBT6, O94782, Q9Y6L6, Q9NPD5 |
| Iupac Name | 2-methoxy-5-(1-phenylprop-2-enyl)cyclohexa-2,5-diene-1,4-dione |
| Prediction Hob | 1.0 |
| Target Id | NPT149, NPT48, NPT50, NPT51, NPT94, NPT792, NPT45, NPT151, NPT539, NPT109 |
| Xlogp | 2.7 |
| Molecular Formula | C16H14O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RGSUZUQISVAJJF-UHFFFAOYSA-N |
| Fcsp3 | 0.125 |
| Logs | -4.137 |
| Rotatable Bond Count | 4.0 |
| Logd | 1.528 |
| Compound Name | 4-Methoxydalbergione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 254.094 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 254.094 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 254.28 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.118751210526315 |
| Inchi | InChI=1S/C16H14O3/c1-3-12(11-7-5-4-6-8-11)13-9-15(18)16(19-2)10-14(13)17/h3-10,12H,1H2,2H3 |
| Smiles | COC1=CC(=O)C(=CC1=O)C(C=C)C2=CC=CC=C2 |
| 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