(3S,4R)-3,4,8-trihydroxy-3-methyl-2,4-dihydrobenzo[a]anthracene-1,7,12-trione
PubChem CID: 11267725
Connections displayed (default: 10).
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| Topological Polar Surface Area | 112.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 629.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (3S,4R)-3,4,8-trihydroxy-3-methyl-2,4-dihydrobenzo[a]anthracene-1,7,12-trione |
| Prediction Hob | 1.0 |
| Xlogp | 1.3 |
| Molecular Formula | C19H14O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DEZAYIZEKGKNAC-MOPGFXCFSA-N |
| Fcsp3 | 0.2105263157894736 |
| Logs | -4.015 |
| Rotatable Bond Count | 0.0 |
| Logd | 2.265 |
| Compound Name | (3S,4R)-3,4,8-trihydroxy-3-methyl-2,4-dihydrobenzo[a]anthracene-1,7,12-trione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 338.079 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 338.079 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 338.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.086553 |
| Inchi | InChI=1S/C19H14O6/c1-19(25)7-12(21)13-10(18(19)24)6-5-9-15(13)17(23)8-3-2-4-11(20)14(8)16(9)22/h2-6,18,20,24-25H,7H2,1H3/t18-,19+/m1/s1 |
| Smiles | C[C@@]1(CC(=O)C2=C([C@H]1O)C=CC3=C2C(=O)C4=C(C3=O)C(=CC=C4)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Thalictrum Dasycarpum (Plant) Rel Props:Source_db:cmaup_ingredients