Acrofolione A
PubChem CID: 402434
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| Compound Synonyms | Acrofolione A, 1-[7-[1-[3-acetyl-2,6-dihydroxy-4-methoxy-5-(3-methylbut-2-enyl)phenyl]-3-methylbutyl]-4,6-dihydroxy-2-(2-hydroxypropan-2-yl)-2,3-dihydro-1-benzofuran-5-yl]ethanone, 1-(7-(1-(3-acetyl-2,6-dihydroxy-4-methoxy-5-(3-methylbut-2-enyl)phenyl)-3-methylbutyl)-4,6-dihydroxy-2-(2-hydroxypropan-2-yl)-2,3-dihydro-1-benzofuran-5-yl)ethanone, NSC716404, CHEMBL1992376, BDBM50267234, NSC-716404, NCI60_040248 |
|---|---|
| Topological Polar Surface Area | 154.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 41.0 |
| 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 | 1-[7-[1-[3-acetyl-2,6-dihydroxy-4-methoxy-5-(3-methylbut-2-enyl)phenyl]-3-methylbutyl]-4,6-dihydroxy-2-(2-hydroxypropan-2-yl)-2,3-dihydro-1-benzofuran-5-yl]ethanone |
| Prediction Hob | 0.0 |
| Xlogp | 6.5 |
| Molecular Formula | C32H42O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OUNVYFMBWBYCMV-UHFFFAOYSA-N |
| Fcsp3 | 0.5 |
| Logs | -3.368 |
| Rotatable Bond Count | 10.0 |
| Logd | 2.974 |
| Compound Name | Acrofolione A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 570.283 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 570.283 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 570.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.00459516585366 |
| Inchi | InChI=1S/C32H42O9/c1-14(2)10-11-18-26(35)24(29(38)23(17(6)34)30(18)40-9)19(12-15(3)4)25-28(37)22(16(5)33)27(36)20-13-21(32(7,8)39)41-31(20)25/h10,15,19,21,35-39H,11-13H2,1-9H3 |
| Smiles | CC(C)CC(C1=C(C(=C(C(=C1O)CC=C(C)C)OC)C(=O)C)O)C2=C3C(=C(C(=C2O)C(=O)C)O)CC(O3)C(C)(C)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Acronychia Pedunculata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all