Chlorajapolide C, (rel)-
PubChem CID: 50993899
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| Compound Synonyms | Chlorajapolide C, (rel)-, CHEBI:70173, Chlorajapolide C, CHEMBL1669180, Q27138514 |
|---|---|
| Topological Polar Surface Area | 46.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 18.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 528.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (7S,9S,10R,12S)-13-(hydroxymethyl)-4,9-dimethyl-6-oxatetracyclo[7.4.0.03,7.010,12]trideca-1(13),3-dien-5-one |
| Prediction Hob | 1.0 |
| Xlogp | 0.6 |
| Molecular Formula | C15H18O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | MTQDWDRXGBDENC-RNKJKDHYSA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | -3.121 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.803 |
| Compound Name | Chlorajapolide C, (rel)- |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 246.126 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 246.126 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 246.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.6853971999999995 |
| Inchi | InChI=1S/C15H18O3/c1-7-8-3-12-10(6-16)9-4-11(9)15(12,2)5-13(8)18-14(7)17/h9,11,13,16H,3-6H2,1-2H3/t9-,11-,13+,15+/m1/s1 |
| Smiles | CC1=C2CC3=C([C@H]4C[C@H]4[C@@]3(C[C@@H]2OC1=O)C)CO |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Chloranthus Serratus (Plant) Rel Props:Source_db:cmaup_ingredients