Alopecuquinone
PubChem CID: 636698
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| Compound Synonyms | Alopecuquinone, 5,6,7,10,11,12-Hexahydroxy-5,6,7,8,9,10,11,12-octahydro-benzocyclodecene-1,4-dione, (5S,6R,7R,10S,11S,12R)-5,6,7,10,11,12-hexahydroxy-5,6,7,8,9,10,11,12-octahydrobenzo(10)annulene-1,4-dione, (5S,6R,7R,10S,11S,12R)-5,6,7,10,11,12-hexahydroxy-5,6,7,8,9,10,11,12-octahydrobenzo[10]annulene-1,4-dione, 5,6,7,10,11,12,-Hexahydroxycyclodeca-1,4-benzoquinone, 5 ,6 ,7 ,10 ,11 ,12 ,-Hexahydroxycyclodeca-1,4-benzoquinone |
|---|---|
| Topological Polar Surface Area | 156.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 491.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (5R,6S,7S,10R,11R,12S)-5,6,7,10,11,12-hexahydroxy-5,6,7,8,9,10,11,12-octahydrobenzo[10]annulene-1,4-dione |
| Prediction Hob | 0.0 |
| Xlogp | -3.6 |
| Molecular Formula | C14H18O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VXCGGFJHRBXLTA-RAJIDBTKSA-N |
| Fcsp3 | 0.5714285714285714 |
| Logs | -0.831 |
| Rotatable Bond Count | 0.0 |
| Logd | -0.691 |
| Compound Name | Alopecuquinone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 314.1 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 314.1 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 314.29 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | 0.5108516000000005 |
| Inchi | InChI=1S/C14H18O8/c15-5-1-2-6(16)10-9(5)13(21)11(19)7(17)3-4-8(18)12(20)14(10)22/h1-2,7-8,11-14,17-22H,3-4H2/t7-,8+,11-,12+,13+,14- |
| Smiles | C1C[C@@H]([C@@H]([C@@H](C2=C([C@@H]([C@@H]([C@@H]1O)O)O)C(=O)C=CC2=O)O)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cyperus Alopecuroides (Plant) Rel Props:Source_db:cmaup_ingredients