Nodakenetin Tiglate
PubChem CID: 906523
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| Compound Synonyms | Nodakenetin Tiglate, 106974-21-4, Sprengelianine, (+)-, 6ID580XSGJ, 2-[(2R)-7-oxo-2,3-dihydrofuro[3,2-g]chromen-2-yl]propan-2-yl (E)-2-methylbut-2-enoate, 2-Butenoic acid, 2-methyl-, 1-(2,3-dihydro-7-oxo-7H-furo(3,2-g)(1)benzopyran-2-yl)-1-methylethyl ester, (R-(E))-, UNII-6ID580XSGJ, (+)-sprengelianine, MLS001163993, SPRENGELIANINE, (R)-, CHEMBL1578874, HMS2868P19, AKOS030503478, SMR000539440, Q27264954, 2-BUTENOIC ACID, 2-METHYL-, 1-((2R)-2,3-DIHYDRO-7-OXO-7H-FURO(3,2-G)(1)BENZOPYRAN-2-YL)-1-METHYLETHYL ESTER, (2E)- |
|---|---|
| Topological Polar Surface Area | 61.8 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 589.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Uniprot Id | P04062, O89049, O75496, P43220, P63092, Q9NUW8 |
| Iupac Name | 2-[(2R)-7-oxo-2,3-dihydrofuro[3,2-g]chromen-2-yl]propan-2-yl (E)-2-methylbut-2-enoate |
| Prediction Hob | 1.0 |
| Xlogp | 3.7 |
| Molecular Formula | C19H20O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | HHNCJFKRMZDTHW-QHQPLOKBSA-N |
| Fcsp3 | 0.3684210526315789 |
| Logs | -4.256 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.869 |
| Compound Name | Nodakenetin Tiglate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 328.131 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 328.131 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 328.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.173890133333334 |
| Inchi | InChI=1S/C19H20O5/c1-5-11(2)18(21)24-19(3,4)16-9-13-8-12-6-7-17(20)23-14(12)10-15(13)22-16/h5-8,10,16H,9H2,1-4H3/b11-5+/t16-/m1/s1 |
| Smiles | C/C=C(\C)/C(=O)OC(C)(C)[C@H]1CC2=C(O1)C=C3C(=C2)C=CC(=O)O3 |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Angelica Decursiva (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Peucedanum Praeruptorum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all