Similin B
PubChem CID: 139584438
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| Compound Synonyms | Similin B, CHEBI:202074, (2S,6Z)-6-(aminomethylidene)-5-[(2R)-butan-2-yl]-2-ethyl-4-methoxy-2-methylcyclohex-4-ene-1,3-dione |
|---|---|
| Topological Polar Surface Area | 69.4 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 19.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 462.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (2S,6Z)-6-(aminomethylidene)-5-[(2R)-butan-2-yl]-2-ethyl-4-methoxy-2-methylcyclohex-4-ene-1,3-dione |
| Prediction Hob | 1.0 |
| Xlogp | 3.0 |
| Molecular Formula | C15H23NO3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | UYAKMJUNAXPYTG-OUEHEYQUSA-N |
| Fcsp3 | 0.6 |
| Logs | -2.891 |
| Rotatable Bond Count | 4.0 |
| Logd | 1.364 |
| Compound Name | Similin B |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 265.168 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 265.168 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 265.35 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.1300885999999997 |
| Inchi | InChI=1S/C15H23NO3/c1-6-9(3)11-10(8-16)13(17)15(4,7-2)14(18)12(11)19-5/h8-9H,6-7,16H2,1-5H3/b10-8-/t9-,15+/m1/s1 |
| Smiles | CC[C@@H](C)C\1=C(C(=O)[C@@](C(=O)/C1=C\N)(C)CC)OC |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cephalotaxus Harringtonia (Plant) Rel Props:Source_db:cmaup_ingredients