Trichocadinin C
PubChem CID: 145721098
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| Compound Synonyms | Trichocadinin C, (7R)-7-[(2S)-1-hydroxypropan-2-yl]-2-oxatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-10-carboxylic acid, (7R)-7-((2S)-1-Hydroxypropan-2-yl)-2-oxatricyclo(6.3.1.0,)dodeca-1(11),3,8(12),9-tetraene-10-carboxylate, (7R)-7-((2S)-1-hydroxypropan-2-yl)-2-oxatricyclo(6.3.1.04,12)dodeca-1(11),3,8(12),9-tetraene-10-carboxylic acid, (7R)-7-[(2S)-1-Hydroxypropan-2-yl]-2-oxatricyclo[6.3.1.0,]dodeca-1(11),3,8(12),9-tetraene-10-carboxylate, CHEMBL4468541, CHEBI:224698 |
|---|---|
| Topological Polar Surface Area | 70.7 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 19.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 356.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (7R)-7-[(2S)-1-hydroxypropan-2-yl]-2-oxatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-10-carboxylic acid |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 2.6 |
| Is Pains | False |
| Molecular Formula | C15H16O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | NJYGTKDUQVRJAI-LDYMZIIASA-N |
| Fcsp3 | 0.4 |
| Rotatable Bond Count | 3.0 |
| Compound Name | Trichocadinin C |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 260.105 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 260.105 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 260.279 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.2380181157894734 |
| Inchi | InChI=1S/C15H16O4/c1-8(6-16)11-3-2-9-7-19-13-5-10(15(17)18)4-12(11)14(9)13/h4-5,7-8,11,16H,2-3,6H2,1H3,(H,17,18)/t8-,11-/m1/s1 |
| Smiles | C[C@H](CO)[C@H]1CCC2=COC3=CC(=CC1=C23)C(=O)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Artemisia Argyi (Plant) Rel Props:Source_db:cmaup_ingredients