Dipteryxic Acid
PubChem CID: 10893432
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| Compound Synonyms | dipteryxic acid, (4R,4aR,6aS,7R,10aR,11aS,11bR)-10a-hydroxy-4,7,11b-trimethyl-9-oxo-1,2,3,4a,5,6,6a,7,11,11a-decahydronaphtho[2,1-f][1]benzofuran-4-carboxylic acid, Dipteryxate, (4R,4aR,6aS,7R,10aR,11aS,11bR)-10a-hydroxy-4,7,11b-trimethyl-9-oxo-1,2,3,4a,5,6,6a,7,11,11a-decahydronaphtho(2,1-f)(1)benzofuran-4-carboxylic acid, CHEMBL468658 |
|---|---|
| Topological Polar Surface Area | 83.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 669.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Uniprot Id | P47199, n.a. |
| Iupac Name | (4R,4aR,6aS,7R,10aR,11aS,11bR)-10a-hydroxy-4,7,11b-trimethyl-9-oxo-1,2,3,4a,5,6,6a,7,11,11a-decahydronaphtho[2,1-f][1]benzofuran-4-carboxylic acid |
| Prediction Hob | 1.0 |
| Xlogp | 3.1 |
| Molecular Formula | C20H28O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | YWQJKAJFLCNHPB-LXTJJRHQSA-N |
| Fcsp3 | 0.8 |
| Logs | -3.268 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.884 |
| Compound Name | Dipteryxic Acid |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 348.194 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 348.194 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 348.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.781972200000001 |
| Inchi | InChI=1S/C20H28O5/c1-11-12-5-6-15-18(2,7-4-8-19(15,3)17(22)23)14(12)10-20(24)13(11)9-16(21)25-20/h9,11-12,14-15,24H,4-8,10H2,1-3H3,(H,22,23)/t11-,12+,14+,15-,18-,19-,20-/m1/s1 |
| Smiles | C[C@@H]1[C@@H]2CC[C@@H]3[C@@]([C@H]2C[C@@]4(C1=CC(=O)O4)O)(CCC[C@@]3(C)C(=O)O)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Dipteryx Odorata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all