Spinochrome A
PubChem CID: 77307
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| Compound Synonyms | Spinochrome A, Spinochrom A, 3718-80-7, 1,4-Naphthalenedione, 2-acetyl-3,5,6,8-tetrahydroxy-, 6-acetyl-4,5,7,8-tetrahydroxynaphthalene-1,2-dione, 2-Acetyl-3,6-dihydroxynaphthazarin, 1,4-Naphthoquinone, 2-acetyl-3,5,6,8-tetrahydroxy-, SCHEMBL10494255, DTXSID40958374, UBUDVMJJWVUMCC-UHFFFAOYSA-N, 2-Acetyl-3,5,6,8-tetrahydroxynaphthoquinone # |
|---|---|
| Topological Polar Surface Area | 132.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 19.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 480.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 6-acetyl-4,5,7,8-tetrahydroxynaphthalene-1,2-dione |
| Prediction Hob | 1.0 |
| Xlogp | 1.1 |
| Molecular Formula | C12H8O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XCJXHYOEVKKMGD-UHFFFAOYSA-N |
| Fcsp3 | 0.0833333333333333 |
| Logs | -3.03 |
| Rotatable Bond Count | 1.0 |
| Logd | 0.187 |
| Compound Name | Spinochrome A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 264.027 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 264.027 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 264.19 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.7733560105263155 |
| Inchi | InChI=1S/C12H8O7/c1-3(13)6-10(17)7-4(14)2-5(15)9(16)8(7)12(19)11(6)18/h2,14,17-19H,1H3 |
| Smiles | CC(=O)C1=C(C2=C(C(=C1O)O)C(=O)C(=O)C=C2O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Senecio Vulgaris (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Setaria Italica (Plant) Rel Props:Source_db:cmaup_ingredients