Similin A
PubChem CID: 139586351
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| Compound Synonyms | Similin A, CHEBI:220666, (2R)-4-[(2R)-butan-2-yl]-2-ethyl-5-(hydroxymethyl)-2-methylcyclopent-4-ene-1,3-dione |
|---|---|
| Topological Polar Surface Area | 54.4 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 16.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 354.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (2R)-4-[(2R)-butan-2-yl]-2-ethyl-5-(hydroxymethyl)-2-methylcyclopent-4-ene-1,3-dione |
| Prediction Hob | 1.0 |
| Xlogp | 2.6 |
| Molecular Formula | C13H20O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | KLBYHSGDRHDUSA-OQPBUACISA-N |
| Fcsp3 | 0.6923076923076923 |
| Logs | -2.581 |
| Rotatable Bond Count | 4.0 |
| Logd | 1.356 |
| Compound Name | Similin A |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 224.141 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 224.141 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 224.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.60466 |
| Inchi | InChI=1S/C13H20O3/c1-5-8(3)10-9(7-14)11(15)13(4,6-2)12(10)16/h8,14H,5-7H2,1-4H3/t8-,13+/m1/s1 |
| Smiles | CC[C@@H](C)C1=C(C(=O)[C@](C1=O)(C)CC)CO |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cephalotaxus Harringtonia (Plant) Rel Props:Source_db:cmaup_ingredients