coetsin B
PubChem CID: 70698245
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| Compound Synonyms | coetsin B, CHEBI:70383, Q27138722 |
|---|---|
| Topological Polar Surface Area | 133.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 940.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [(1S,1'R,2'S,5R,6S,6'S,7R,9S)-6'-acetyloxy-2'-formyl-7-hydroxy-1'-methyl-10-methylidene-2,11-dioxospiro[3-oxatricyclo[7.2.1.01,6]dodecane-5,3'-cyclohexane]-1'-yl]methyl acetate |
| Prediction Hob | 0.0 |
| Xlogp | 0.8 |
| Molecular Formula | C24H30O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BAQMGVVHZMKNPB-AULQEXAJSA-N |
| Fcsp3 | 0.7083333333333334 |
| Logs | -3.427 |
| Rotatable Bond Count | 6.0 |
| Logd | 0.351 |
| Compound Name | coetsin B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 462.189 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 462.189 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 462.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.8217690000000015 |
| Inchi | InChI=1S/C24H30O9/c1-12-15-7-16(28)19-23(11-32-21(30)24(19,8-15)20(12)29)6-5-18(33-14(3)27)22(4,17(23)9-25)10-31-13(2)26/h9,15-19,28H,1,5-8,10-11H2,2-4H3/t15-,16-,17-,18+,19+,22+,23+,24+/m1/s1 |
| Smiles | CC(=O)OC[C@@]1([C@H](CC[C@@]2([C@@H]1C=O)COC(=O)[C@]34[C@H]2[C@@H](C[C@H](C3)C(=C)C4=O)O)OC(=O)C)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Isodon Eriocalyx (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Momordica Cochinchinensis (Plant) Rel Props:Source_db:cmaup_ingredients