Atractylodin
PubChem CID: 5321047
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| Compound Synonyms | Atractylodin, 55290-63-6, 2-[(1E,7E)-nona-1,7-dien-3,5-diynyl]furan, Atractydin, V73E8B6UAC, (E,E)-2-(1,7-Nonadiene-3,5-diynyl)furan, DTXSID901019940, Furan, 2-(1,7-nonadiene-3,5-diynyl)-, (E,E)-, 2-(NONA-1,7-DIEN-3,5-DIYN-1-YL)FURAN, 2-((1E,7E)-Nona-1,7-dien-3,5-diyn-1-yl)furan-1-yl)furan, 97235-99-9, 2-((1E,7E)-nona-1,7-dien-3,5-diynyl)furan, MFCD01075143, UNII-V73E8B6UAC, CHEBI:80795, DTXCID001477799, BCP28324, HY-N0238, AKOS006281381, CS-3672, FA65488, AC-34063, AS-82932, C16918, Q27149839, Furan, 2-[(1E,7E)-1,7-nonadiene-3,5-diyn-1-yl]-, 878-371-0 |
|---|---|
| Topological Polar Surface Area | 13.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 14.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 348.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-[(1E,7E)-nona-1,7-dien-3,5-diynyl]furan |
| Prediction Hob | 1.0 |
| Xlogp | 3.5 |
| Molecular Formula | C13H10O |
| Prediction Swissadme | 0.0 |
| Inchi Key | GRBKWAXRYIITKG-QFMFQGICSA-N |
| Fcsp3 | 0.0769230769230769 |
| Logs | -4.427 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.475 |
| Compound Name | Atractylodin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 182.073 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 182.073 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 182.22 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -3.3478621142857143 |
| Inchi | InChI=1S/C13H10O/c1-2-3-4-5-6-7-8-10-13-11-9-12-14-13/h2-3,8-12H,1H3/b3-2+,10-8+ |
| Smiles | C/C=C/C#CC#C/C=C/C1=CC=CO1 |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Atractylodes Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Atractylodes Japonica (Plant) Rel Props:Source_db:npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Atractylodes Lancea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Atractylodes Macrocephala (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all