Broussochalcone Triacetate
PubChem CID: 44566814
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| Compound Synonyms | broussochalcone triacetate, (2-acetyloxy-4-((E)-3-(4-acetyloxy-2-hydroxy-5-(3-methylbut-2-enyl)phenyl)-3-oxoprop-1-enyl)phenyl) acetate, [2-acetyloxy-4-[(E)-3-[4-acetyloxy-2-hydroxy-5-(3-methylbut-2-enyl)phenyl]-3-oxoprop-1-enyl]phenyl] acetate, CHEMBL518101 |
|---|---|
| Topological Polar Surface Area | 116.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 810.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | n.a. |
| Iupac Name | [2-acetyloxy-4-[(E)-3-[4-acetyloxy-2-hydroxy-5-(3-methylbut-2-enyl)phenyl]-3-oxoprop-1-enyl]phenyl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 5.1 |
| Molecular Formula | C26H26O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OSMAHDXNHPCYBB-JXMROGBWSA-N |
| Fcsp3 | 0.2307692307692307 |
| Logs | -4.529 |
| Rotatable Bond Count | 11.0 |
| Logd | 2.585 |
| Compound Name | Broussochalcone Triacetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 466.163 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 466.163 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 466.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -5.461489670588237 |
| Inchi | InChI=1S/C26H26O8/c1-15(2)6-9-20-13-21(23(31)14-25(20)33-17(4)28)22(30)10-7-19-8-11-24(32-16(3)27)26(12-19)34-18(5)29/h6-8,10-14,31H,9H2,1-5H3/b10-7+ |
| Smiles | CC(=CCC1=CC(=C(C=C1OC(=O)C)O)C(=O)/C=C/C2=CC(=C(C=C2)OC(=O)C)OC(=O)C)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Artocarpus Heterophyllus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Broussonetia Papyrifera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all