Pseudopteranoic acid
PubChem CID: 387975
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| Compound Synonyms | NSC682339, Pseudopteranoic acid, CHEMBL1986261, NSC-682339, NCI60_029448 |
|---|---|
| Topological Polar Surface Area | 76.7 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 646.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (2R,3R,9R)-5-oxo-2,9-bis(prop-1-en-2-yl)-4,14-dioxatricyclo[9.2.1.13,6]pentadeca-1(13),6(15),11-triene-12-carboxylic acid |
| Prediction Hob | 1.0 |
| Xlogp | 4.5 |
| Molecular Formula | C20H22O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | MWPXGKCYXBBIKZ-XHBKTUGNSA-N |
| Fcsp3 | 0.4 |
| Logs | -4.411 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.47 |
| Compound Name | Pseudopteranoic acid |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 342.147 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 342.147 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 342.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.7289242 |
| Inchi | InChI=1S/C20H22O5/c1-10(2)12-5-6-13-8-16(25-20(13)23)18(11(3)4)17-9-14(19(21)22)15(7-12)24-17/h8-9,12,16,18H,1,3,5-7H2,2,4H3,(H,21,22)/t12-,16-,18-/m1/s1 |
| Smiles | CC(=C)[C@@H]1CCC2=C[C@H]([C@H](C3=CC(=C(C1)O3)C(=O)O)C(=C)C)OC2=O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Citrus Glauca (Plant) Rel Props:Source_db:cmaup_ingredients