Artocarmitin A
PubChem CID: 71451579
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| Compound Synonyms | Artocarmitin A, CHEMBL2164983 |
|---|---|
| Topological Polar Surface Area | 98.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 490.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (E)-1-[2,4-dihydroxy-3-[(E)-4-hydroxy-3-methylbut-2-enyl]phenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.9 |
| Molecular Formula | C20H20O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GDGQOBRQTUPPDO-TVFMRDARSA-N |
| Fcsp3 | 0.15 |
| Logs | -3.567 |
| Rotatable Bond Count | 6.0 |
| Logd | 2.46 |
| Compound Name | Artocarmitin A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 340.131 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 340.131 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 340.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -4.335025000000001 |
| Inchi | InChI=1S/C20H20O5/c1-13(12-21)2-8-16-19(24)11-9-17(20(16)25)18(23)10-5-14-3-6-15(22)7-4-14/h2-7,9-11,21-22,24-25H,8,12H2,1H3/b10-5+,13-2+ |
| Smiles | C/C(=C\CC1=C(C=CC(=C1O)C(=O)/C=C/C2=CC=C(C=C2)O)O)/CO |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Artocarpus Heterophyllus (Plant) Rel Props:Source_db:cmaup_ingredients