Mammea B/Ac Cyclo D
PubChem CID: 70684457
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| Compound Synonyms | Mammea B/AC cyclo D, 6-butanoyl-5-hydroxy-8,8-dimethyl-4-propylpyrano[2,3-h]chromen-2-one, 34107-35-2, 6-butanoyl-5-hydroxy-8,8-dimethyl-4-propylpyrano(2,3-h)chromen-2-one, CHEMBL2064612, CHEBI:175583, DTXSID301315554 |
|---|---|
| Topological Polar Surface Area | 72.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 26.0 |
| Description | Isolated from Mammea americana (mamey). Mammea B/AC cyclo D is found in fruits. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 632.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | n.a. |
| Iupac Name | 6-butanoyl-5-hydroxy-8,8-dimethyl-4-propylpyrano[2,3-h]chromen-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 4.4 |
| Molecular Formula | C21H24O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | SMRSMFDNXPPPCA-UHFFFAOYSA-N |
| Fcsp3 | 0.4285714285714285 |
| Logs | -3.78 |
| Rotatable Bond Count | 5.0 |
| Logd | 4.531 |
| Synonyms | Mammea B/AC cyclo D |
| Compound Name | Mammea B/Ac Cyclo D |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 356.162 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 356.162 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 356.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.354306984615385 |
| Inchi | InChI=1S/C21H24O5/c1-5-7-12-11-15(23)25-19-13-9-10-21(3,4)26-20(13)17(14(22)8-6-2)18(24)16(12)19/h9-11,24H,5-8H2,1-4H3 |
| Smiles | CCCC1=CC(=O)OC2=C3C=CC(OC3=C(C(=C12)O)C(=O)CCC)(C)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Mammea Siamensis (Plant) Rel Props:Source_db:cmaup_ingredients