Aklaviketone
PubChem CID: 443827
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| Compound Synonyms | Aklaviketone, 116235-59-7, S-383-Y, S 383-Y, methyl (1R,2R)-2-ethyl-2,5,7-trihydroxy-4,6,11-trioxo-1,3-dihydrotetracene-1-carboxylate, CHEBI:75244, methyl (1R,2R)-2-ethyl-2,5,7-trihydroxy-4,6,11-trioxo-1,2,3,4,6,11-hexahydrotetracene-1-carboxylate, 1-Naphthacenecarboxylic acid, 2-ethyl-1,2,3,4,6,11-hexahydro-2,5,7-trihydroxy-4,6,11-trioxo-, methyl ester, (1R-trans)-, AC1L9FA0, SCHEMBL23251023, DTXSID40151323, Q27105037 |
|---|---|
| Topological Polar Surface Area | 138.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 777.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | methyl (1R,2R)-2-ethyl-2,5,7-trihydroxy-4,6,11-trioxo-1,3-dihydrotetracene-1-carboxylate |
| Prediction Hob | 1.0 |
| Xlogp | 3.2 |
| Molecular Formula | C22H18O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MHAXMIHGEZOCTQ-HTAPYJJXSA-N |
| Fcsp3 | 0.2727272727272727 |
| Logs | -2.984 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.673 |
| Compound Name | Aklaviketone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 410.1 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 410.1 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 410.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.5046436000000005 |
| Inchi | InChI=1S/C22H18O8/c1-3-22(29)8-13(24)15-10(17(22)21(28)30-2)7-11-16(20(15)27)19(26)14-9(18(11)25)5-4-6-12(14)23/h4-7,17,23,27,29H,3,8H2,1-2H3/t17-,22+/m0/s1 |
| Smiles | CC[C@]1(CC(=O)C2=C(C3=C(C=C2[C@H]1C(=O)OC)C(=O)C4=C(C3=O)C(=CC=C4)O)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ambrosia Artemisiifolia (Plant) Rel Props:Source_db:cmaup_ingredients