7-Deoxyauramycinone
PubChem CID: 10571941
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| Compound Synonyms | 7-deoxyauramycinone, CHEBI:220424, methyl (1R,2R)-2,5,7-trihydroxy-2-methyl-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate |
|---|---|
| Topological Polar Surface Area | 121.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 690.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | methyl (1R,2R)-2,5,7-trihydroxy-2-methyl-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate |
| Prediction Hob | 1.0 |
| Xlogp | 3.0 |
| Molecular Formula | C21H18O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | JYCCDRRKNCZUQA-HRAATJIYSA-N |
| Fcsp3 | 0.2857142857142857 |
| Logs | -5.229 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.156 |
| Compound Name | 7-Deoxyauramycinone |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 382.105 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 382.105 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 382.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.3110244571428575 |
| Inchi | InChI=1S/C21H18O7/c1-21(27)7-6-9-11(16(21)20(26)28-2)8-12-15(18(9)24)19(25)14-10(17(12)23)4-3-5-13(14)22/h3-5,8,16,22,24,27H,6-7H2,1-2H3/t16-,21+/m0/s1 |
| Smiles | C[C@]1(CCC2=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 - 2. Outgoing r'ship
FOUND_INto/from Rosa Henryi (Plant) Rel Props:Source_db:cmaup_ingredients