Aculeatins A
PubChem CID: 10409797
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| Compound Synonyms | Aculeatins A, Aculeatin A, (+)-Aculeatine D, CHEMBL428425, (2R,4R,6R)-2-Hydroxy-4-tridecyl-5,7-dioxadispiro[5.1.58.26]pentadeca-9,12-dien-11-one |
|---|---|
| Topological Polar Surface Area | 55.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 580.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Uniprot Id | n.a. |
| Iupac Name | (2R,4R,6R)-2-hydroxy-4-tridecyl-5,7-dioxadispiro[5.1.58.26]pentadeca-9,12-dien-11-one |
| Prediction Hob | 0.0 |
| Xlogp | 7.3 |
| Molecular Formula | C26H42O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UAFRNLHPKTXIOW-DGWZTRNLSA-N |
| Fcsp3 | 0.8076923076923077 |
| Logs | -6.469 |
| Rotatable Bond Count | 12.0 |
| Logd | 4.267 |
| Compound Name | Aculeatins A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 418.308 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 418.308 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 418.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.223531600000001 |
| Inchi | InChI=1S/C26H42O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-24-20-23(28)21-26(29-24)19-18-25(30-26)16-14-22(27)15-17-25/h14-17,23-24,28H,2-13,18-21H2,1H3/t23-,24-,26-/m1/s1 |
| Smiles | CCCCCCCCCCCCC[C@@H]1C[C@H](C[C@@]2(O1)CCC3(O2)C=CC(=O)C=C3)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Amomum Aculeatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all