(8S,10S)-1,3,8,10,11-pentahydroxy-10-methyl-8,9-dihydro-7H-tetracene-5,12-dione
PubChem CID: 162879313
Connections displayed (default: 10).
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| Topological Polar Surface Area | 135.0 |
|---|---|
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 621.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (8S,10S)-1,3,8,10,11-pentahydroxy-10-methyl-8,9-dihydro-7H-tetracene-5,12-dione |
| Prediction Hob | 1.0 |
| Xlogp | 1.5 |
| Molecular Formula | C19H16O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WBICYHCOBLVBMM-UGZDLDLSSA-N |
| Fcsp3 | 0.2631578947368421 |
| Logs | -3.102 |
| Rotatable Bond Count | 0.0 |
| Logd | 0.573 |
| Compound Name | (8S,10S)-1,3,8,10,11-pentahydroxy-10-methyl-8,9-dihydro-7H-tetracene-5,12-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 356.09 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 356.09 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 356.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.310584461538462 |
| Inchi | InChI=1S/C19H16O7/c1-19(26)6-9(21)2-7-3-10-14(18(25)15(7)19)17(24)13-11(16(10)23)4-8(20)5-12(13)22/h3-5,9,20-22,25-26H,2,6H2,1H3/t9-,19-/m0/s1 |
| Smiles | C[C@@]1(C[C@H](CC2=CC3=C(C(=C21)O)C(=O)C4=C(C3=O)C=C(C=C4O)O)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