Achyrofuran
PubChem CID: 11757338
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| Compound Synonyms | Achyrofuran, 2-methyl-1-[1,3,7,9-tetrahydroxy-4-(2-hydroxy-3-methylbut-3-enyl)-6-(2-methylbutanoyl)-8-(3-methylbut-2-enyl)dibenzofuran-2-yl]butan-1-one, 2-methyl-1-(1,3,7,9-tetrahydroxy-4-(2-hydroxy-3-methylbut-3-enyl)-6-(2-methylbutanoyl)-8-(3-methylbut-2-enyl)dibenzofuran-2-yl)butan-1-one, SCHEMBL505137, CHEMBL465815, 404893-30-7 |
|---|---|
| Topological Polar Surface Area | 148.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 40.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 957.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-methyl-1-[1,3,7,9-tetrahydroxy-4-(2-hydroxy-3-methylbut-3-enyl)-6-(2-methylbutanoyl)-8-(3-methylbut-2-enyl)dibenzofuran-2-yl]butan-1-one |
| Prediction Hob | 0.0 |
| Xlogp | 8.3 |
| Molecular Formula | C32H40O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WXPMFVVMYYHSEH-UHFFFAOYSA-N |
| Fcsp3 | 0.4375 |
| Logs | -3.613 |
| Rotatable Bond Count | 11.0 |
| Logd | 3.679 |
| Compound Name | Achyrofuran |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 552.272 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 552.272 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 552.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -8.022616800000003 |
| Inchi | InChI=1S/C32H40O8/c1-9-16(7)25(34)23-29(38)19(13-20(33)15(5)6)31-22(30(23)39)21-27(36)18(12-11-14(3)4)28(37)24(32(21)40-31)26(35)17(8)10-2/h11,16-17,20,33,36-39H,5,9-10,12-13H2,1-4,6-8H3 |
| Smiles | CCC(C)C(=O)C1=C(C2=C(C(=C1O)CC(C(=C)C)O)OC3=C2C(=C(C(=C3C(=O)C(C)CC)O)CC=C(C)C)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Achyrocline Satureioides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all