Butyraxanthone D
PubChem CID: 25073519
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| Compound Synonyms | BUTYRAXANTHONE D, 3,6,8-trihydroxy-1-((E)-7-hydroxy-3,7-dimethyloct-2-enyl)-2-methoxyxanthen-9-one, 3,6,8-trihydroxy-1-[(E)-7-hydroxy-3,7-dimethyloct-2-enyl]-2-methoxyxanthen-9-one, CHEMBL557485 |
|---|---|
| Topological Polar Surface Area | 116.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 660.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | n.a. |
| Iupac Name | 3,6,8-trihydroxy-1-[(E)-7-hydroxy-3,7-dimethyloct-2-enyl]-2-methoxyxanthen-9-one |
| Prediction Hob | 1.0 |
| Xlogp | 4.9 |
| Molecular Formula | C24H28O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VQIHPPHJAYRDMW-NTUHNPAUSA-N |
| Fcsp3 | 0.375 |
| Logs | -3.903 |
| Rotatable Bond Count | 7.0 |
| Logd | 3.192 |
| Compound Name | Butyraxanthone D |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 428.184 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 428.184 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 428.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -5.789675748387099 |
| Inchi | InChI=1S/C24H28O7/c1-13(6-5-9-24(2,3)29)7-8-15-20-19(12-17(27)23(15)30-4)31-18-11-14(25)10-16(26)21(18)22(20)28/h7,10-12,25-27,29H,5-6,8-9H2,1-4H3/b13-7+ |
| Smiles | C/C(=C\CC1=C(C(=CC2=C1C(=O)C3=C(C=C(C=C3O2)O)O)O)OC)/CCCC(C)(C)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Pentadesma Butyracea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all