Decursidin
PubChem CID: 15521791
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| Compound Synonyms | Decursidin, 23027-48-7, [(3S,4R)-2,2-dimethyl-3-(3-methylbut-2-enoyloxy)-8-oxo-3,4-dihydropyrano[3,2-g]chromen-4-yl] 3-methylbut-2-enoate, ((3S,4R)-2,2-dimethyl-3-(3-methylbut-2-enoyloxy)-8-oxo-3,4-dihydropyrano(3,2-g)chromen-4-yl) 3-methylbut-2-enoate, SCHEMBL16115218, XD163786, (6R,7S)-8,8-Dimethyl-2-oxo-7,8-dihydro-2H,6H-pyrano[3,2-g]chromene-6,7-diyl bis(3-methylbut-2-enoate) |
|---|---|
| Topological Polar Surface Area | 88.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 827.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | [(3S,4R)-2,2-dimethyl-3-(3-methylbut-2-enoyloxy)-8-oxo-3,4-dihydropyrano[3,2-g]chromen-4-yl] 3-methylbut-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 4.8 |
| Molecular Formula | C24H26O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | SYRXQLPUGCYKFH-PKTZIBPZSA-N |
| Fcsp3 | 0.375 |
| Logs | -2.53 |
| Rotatable Bond Count | 6.0 |
| Logd | 0.74 |
| Compound Name | Decursidin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 426.168 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 426.168 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 426.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.311292677419356 |
| Inchi | InChI=1S/C24H26O7/c1-13(2)9-20(26)29-22-16-11-15-7-8-19(25)28-17(15)12-18(16)31-24(5,6)23(22)30-21(27)10-14(3)4/h7-12,22-23H,1-6H3/t22-,23+/m1/s1 |
| Smiles | CC(=CC(=O)O[C@H]1[C@@H](C(OC2=C1C=C3C=CC(=O)OC3=C2)(C)C)OC(=O)C=C(C)C)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Angelica Decursiva (Plant) Rel Props:Source_db:cmaup_ingredients