Tetracenomycin A2
PubChem CID: 134024
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| Compound Synonyms | Tetracenomycin A2, Tcm A2, 82277-62-1, methyl 10,12-dihydroxy-3,8-dimethoxy-1-methyl-6,11-dioxotetracene-2-carboxylate, methyl 10,12-dihydroxy-3,8-dimethoxy-1-methyl-6,11-dioxo-6,11-dihydrotetracene-2-carboxylate, CHEBI:32197, DTXSID80231658, Q27114812, 2-Naphthacenecarboxylic acid, 6,11-dihydro-10,12-dihydroxy-3,8-dimethoxy-1-methyl-6,11-dioxo-, methyl ester |
|---|---|
| Topological Polar Surface Area | 119.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 737.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | methyl 10,12-dihydroxy-3,8-dimethoxy-1-methyl-6,11-dioxotetracene-2-carboxylate |
| Prediction Hob | 1.0 |
| Xlogp | 4.1 |
| Molecular Formula | C23H18O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BXLGPMDGOMEFBX-UHFFFAOYSA-N |
| Fcsp3 | 0.1739130434782608 |
| Logs | -6.502 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.858 |
| Compound Name | Tetracenomycin A2 |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 422.1 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 422.1 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 422.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.172347283870969 |
| Inchi | InChI=1S/C23H18O8/c1-9-16-10(6-15(30-3)17(9)23(28)31-4)5-12-19(21(16)26)22(27)18-13(20(12)25)7-11(29-2)8-14(18)24/h5-8,24,26H,1-4H3 |
| Smiles | CC1=C(C(=CC2=CC3=C(C(=C12)O)C(=O)C4=C(C3=O)C=C(C=C4O)OC)OC)C(=O)OC |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Andrographis Elongata (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Paratinospora Sagittata (Plant) Rel Props:Source_db:cmaup_ingredients