Avicennol Methyl Ether
PubChem CID: 15118771
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| Compound Synonyms | avicennol methyl ether, 5-methoxy-6-((E)-3-methoxy-3-methylbut-1-enyl)-2,2-dimethylpyrano(2,3-h)chromen-8-one, 5-methoxy-6-[(E)-3-methoxy-3-methylbut-1-enyl]-2,2-dimethylpyrano[2,3-h]chromen-8-one, CHEMBL256113 |
|---|---|
| Topological Polar Surface Area | 54.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 630.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | n.a. |
| Iupac Name | 5-methoxy-6-[(E)-3-methoxy-3-methylbut-1-enyl]-2,2-dimethylpyrano[2,3-h]chromen-8-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.7 |
| Molecular Formula | C21H24O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | DOXLEULKLKKQAR-PKNBQFBNSA-N |
| Fcsp3 | 0.3809523809523809 |
| Logs | -4.381 |
| Rotatable Bond Count | 4.0 |
| Logd | 3.933 |
| Compound Name | Avicennol Methyl Ether |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 356.162 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 356.162 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 356.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.3304069846153848 |
| Inchi | InChI=1S/C21H24O5/c1-20(2,24-6)11-9-14-17(23-5)15-10-12-21(3,4)26-19(15)13-7-8-16(22)25-18(13)14/h7-12H,1-6H3/b11-9+ |
| Smiles | CC1(C=CC2=C(O1)C3=C(C(=C2OC)/C=C/C(C)(C)OC)OC(=O)C=C3)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Zanthoxylum Avicennae (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all