Vismiaquinone B
PubChem CID: 14729072
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| Compound Synonyms | vismiaquinone B, CHEMBL490333, SCHEMBL16227185, 1,8-dihydroxy-3-methoxy-6-methyl-2-(3-methyl-2-oxobutyl)anthracene-9,10-dione, 80370-36-1 |
|---|---|
| Topological Polar Surface Area | 101.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 614.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1,8-dihydroxy-3-methoxy-6-methyl-2-(3-methyl-2-oxobutyl)anthracene-9,10-dione |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 3.7 |
| Is Pains | True |
| Molecular Formula | C21H20O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | POZKRJDVQGSFPR-UHFFFAOYSA-N |
| Fcsp3 | 0.2857142857142857 |
| Rotatable Bond Count | 4.0 |
| Compound Name | Vismiaquinone B |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 368.126 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 368.126 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 368.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.526175888888889 |
| Inchi | InChI=1S/C21H20O6/c1-9(2)14(22)7-11-16(27-4)8-13-18(20(11)25)21(26)17-12(19(13)24)5-10(3)6-15(17)23/h5-6,8-9,23,25H,7H2,1-4H3 |
| Smiles | CC1=CC2=C(C(=C1)O)C(=O)C3=C(C(=C(C=C3C2=O)OC)CC(=O)C(C)C)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Harungana Madagascariensis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Vismia Laurentii (Plant) Rel Props:Source_db:cmaup_ingredients