Trichocadinin B
PubChem CID: 145721094
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| Compound Synonyms | Trichocadinin B, (7R)-7-propan-2-yl-2-oxatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-10-carboxylic acid, (7R)-7-(Propan-2-yl)-2-oxatricyclo(6.3.1.0,)dodeca-1(11),3,8(12),9-tetraene-10-carboxylate, (7R)-7-(Propan-2-yl)-2-oxatricyclo[6.3.1.0,]dodeca-1(11),3,8(12),9-tetraene-10-carboxylate, (7R)-7-propan-2-yl-2-oxatricyclo(6.3.1.04,12)dodeca-1(11),3,8(12),9-tetraene-10-carboxylic acid, CHEMBL4459112, CHEBI:224677 |
|---|---|
| Topological Polar Surface Area | 50.4 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 18.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 339.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (7R)-7-propan-2-yl-2-oxatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-10-carboxylic acid |
| Prediction Hob | 1.0 |
| Xlogp | 3.8 |
| Molecular Formula | C15H16O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | FHHBRHPDGKEYIF-LLVKDONJSA-N |
| Fcsp3 | 0.4 |
| Logs | -3.646 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.326 |
| Compound Name | Trichocadinin B |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 244.11 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 244.11 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 244.28 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.992898 |
| Inchi | InChI=1S/C15H16O3/c1-8(2)11-4-3-9-7-18-13-6-10(15(16)17)5-12(11)14(9)13/h5-8,11H,3-4H2,1-2H3,(H,16,17)/t11-/m1/s1 |
| Smiles | CC(C)[C@H]1CCC2=COC3=CC(=CC1=C23)C(=O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Artemisia Argyi (Plant) Rel Props:Source_db:cmaup_ingredients