Butyraxanthone A
PubChem CID: 44138727
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| Compound Synonyms | BUTYRAXANTHONE A, 2-((2E)-3,7-dimethylocta-2,6-dienyl)-1,3,6-trihydroxy-7-methoxy-8-(3-methylbut-2-enyl)xanthen-9-one, 2-[(2E)-3,7-dimethylocta-2,6-dienyl]-1,3,6-trihydroxy-7-methoxy-8-(3-methylbut-2-enyl)xanthen-9-one, CHEMBL550835 |
|---|---|
| Topological Polar Surface Area | 96.2 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 821.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-[(2E)-3,7-dimethylocta-2,6-dienyl]-1,3,6-trihydroxy-7-methoxy-8-(3-methylbut-2-enyl)xanthen-9-one |
| Prediction Hob | 1.0 |
| Xlogp | 8.1 |
| Molecular Formula | C29H34O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ABFFWBKBJIQSFF-WOJGMQOQSA-N |
| Fcsp3 | 0.3448275862068966 |
| Logs | -2.617 |
| Rotatable Bond Count | 8.0 |
| Logd | 4.368 |
| Compound Name | Butyraxanthone A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 478.236 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 478.236 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 478.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -8.037327000000001 |
| Inchi | InChI=1S/C29H34O6/c1-16(2)8-7-9-18(5)11-13-19-21(30)14-24-26(27(19)32)28(33)25-20(12-10-17(3)4)29(34-6)22(31)15-23(25)35-24/h8,10-11,14-15,30-32H,7,9,12-13H2,1-6H3/b18-11+ |
| Smiles | CC(=CCC/C(=C/CC1=C(C2=C(C=C1O)OC3=C(C2=O)C(=C(C(=C3)O)OC)CC=C(C)C)O)/C)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Pentadesma Butyracea (Plant) Rel Props:Source_db:npass_chem_all