Nelumol A
PubChem CID: 6439446
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| Compound Synonyms | Nelumol A, 77836-86-3, (E)-3-[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3,5-dimethoxyphenyl]prop-2-en-1-ol, O-Geranylsinapyl alcohol, 2-Propen-1-ol,3-[4-[[(2E)-3,7-dimethyl-2,6-octadien-1-yl]oxy]-3,5-dimethoxyphenyl]-, (2E)-, O-Geranylsinapylalkohol, geranyloxy sinapyl alcohol, (E,E)-3-(4-((3,7-Dimethyl-2,6-octadienyl)oxy)-3,5-dimethoxyphenyl)-2-propen-1-ol, MLS000877029, CHEMBL464449, MEGxp0_001031, ACon1_002398, HMS2270P09, HY-N3209, AKOS032948433, FS-9409, NCGC00169883-01, DA-56091, SMR000440673, CS-0023587, BRD-K62483360-001-01-0, 2-Propen-1-ol, 3-(4-((3,7-dimethyl-2,6-octadienyl)oxy)-3,5-dimethoxyphenyl)-, (E,E)- |
|---|---|
| Topological Polar Surface Area | 47.9 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 435.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P10636, Q962Y6, n.a., P84022, Q96RI1, P43220, P63092, Q9NUW8, Q13148, Q8WZA2 |
| Iupac Name | (E)-3-[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3,5-dimethoxyphenyl]prop-2-en-1-ol |
| Prediction Hob | 1.0 |
| Target Id | NPT51 |
| Xlogp | 4.9 |
| Molecular Formula | C21H30O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MWNIFFJAKKQUJF-NRHDHWSESA-N |
| Fcsp3 | 0.4285714285714285 |
| Logs | -4.651 |
| Rotatable Bond Count | 10.0 |
| Logd | 3.823 |
| Compound Name | Nelumol A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 346.214 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 346.214 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 346.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -4.6241954000000005 |
| Inchi | InChI=1S/C21H30O4/c1-16(2)8-6-9-17(3)11-13-25-21-19(23-4)14-18(10-7-12-22)15-20(21)24-5/h7-8,10-11,14-15,22H,6,9,12-13H2,1-5H3/b10-7+,17-11+ |
| Smiles | CC(=CCC/C(=C/COC1=C(C=C(C=C1OC)/C=C/CO)OC)/C)C |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 2.0 |
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