(7R,9R,10S)-Aklavinone
PubChem CID: 139587812
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| Compound Synonyms | (7R,9R,10S)-Aklavinone, CHEBI:224956, methyl (1S,2R,4R)-2-ethyl-2,4,5,7-tetrahydroxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate |
|---|---|
| Topological Polar Surface Area | 141.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 737.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | methyl (1S,2R,4R)-2-ethyl-2,4,5,7-tetrahydroxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate |
| Prediction Hob | 1.0 |
| Xlogp | 2.5 |
| Molecular Formula | C22H20O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RACGRCLGVYXIAO-NYFKNOIKSA-N |
| Fcsp3 | 0.3181818181818182 |
| Logs | -3.334 |
| Rotatable Bond Count | 3.0 |
| Logd | 1.696 |
| Compound Name | (7R,9R,10S)-Aklavinone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 412.116 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 412.116 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 412.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.044642800000001 |
| Inchi | InChI=1S/C22H20O8/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/h4-7,13,17,23-24,27,29H,3,8H2,1-2H3/t13-,17-,22-/m1/s1 |
| Smiles | CC[C@]1(C[C@H](C2=C(C3=C(C=C2[C@@H]1C(=O)OC)C(=O)C4=C(C3=O)C(=CC=C4)O)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 - 2. Outgoing r'ship
FOUND_INto/from Rosa Henryi (Plant) Rel Props:Source_db:cmaup_ingredients