8,10,12-Trihydroxy-3-methoxy-1-methyl-6,11-dioxotetracene-2-carboxylic acid
PubChem CID: 10385939
Connections displayed (default: 10).
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| Compound Synonyms | SCHEMBL16226573 |
|---|---|
| Topological Polar Surface Area | 141.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 707.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 8,10,12-trihydroxy-3-methoxy-1-methyl-6,11-dioxotetracene-2-carboxylic acid |
| Prediction Hob | 1.0 |
| Xlogp | 3.5 |
| Molecular Formula | C21H14O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DDDYQSFRRIYBIP-UHFFFAOYSA-N |
| Fcsp3 | 0.0952380952380952 |
| Logs | -4.473 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.82 |
| Compound Name | 8,10,12-Trihydroxy-3-methoxy-1-methyl-6,11-dioxotetracene-2-carboxylic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 394.069 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 394.069 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 394.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.747252862068967 |
| Inchi | InChI=1S/C21H14O8/c1-7-14-8(4-13(29-2)15(7)21(27)28)3-10-17(19(14)25)20(26)16-11(18(10)24)5-9(22)6-12(16)23/h3-6,22-23,25H,1-2H3,(H,27,28) |
| Smiles | CC1=C(C(=CC2=CC3=C(C(=C12)O)C(=O)C4=C(C3=O)C=C(C=C4O)O)OC)C(=O)O |
| 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