Vismiaquinone
PubChem CID: 5378723
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| Compound Synonyms | Vismiaquinone, 1,8-dihydroxy-3-methoxy-6-methyl-2-[(E)-3-methylbut-1-enyl]anthracene-9,10-dione, 73340-48-4, 1,8-dihydroxy-3-methoxy-6-methyl-2-((E)-3-methylbut-1-enyl)anthracene-9,10-dione, CHEMBL455104, SCHEMBL16227278, 1,8-Dihydroxy-3-methoxy-6-methyl-2-[(1E)-3-methyl-1-butenyl]anthra-9,10-quinone # |
|---|---|
| Topological Polar Surface Area | 83.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 583.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1,8-dihydroxy-3-methoxy-6-methyl-2-[(E)-3-methylbut-1-enyl]anthracene-9,10-dione |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 4.8 |
| Is Pains | True |
| Molecular Formula | C21H20O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FMUNWYQUOSZHBF-AATRIKPKSA-N |
| Fcsp3 | 0.238095238095238 |
| Rotatable Bond Count | 3.0 |
| Compound Name | Vismiaquinone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 352.131 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 352.131 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 352.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -5.198631661538461 |
| Inchi | InChI=1S/C21H20O5/c1-10(2)5-6-12-16(26-4)9-14-18(20(12)24)21(25)17-13(19(14)23)7-11(3)8-15(17)22/h5-10,22,24H,1-4H3/b6-5+ |
| Smiles | CC1=CC2=C(C(=C1)O)C(=O)C3=C(C(=C(C=C3C2=O)OC)/C=C/C(C)C)O |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Clinopodium Chinense (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Harungana Madagascariensis (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Sorbus Aucuparia (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Vismia Laurentii (Plant) Rel Props:Source_db:cmaup_ingredients