Laxiflorin B
PubChem CID: 101920251
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| Compound Synonyms | Laxiflorin B, HY-156393, CS-0900723 |
|---|---|
| Topological Polar Surface Area | 80.7 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 732.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (1S,5S,5'R,6S,9R)-5'-(hydroxymethyl)-4',4'-dimethyl-10-methylidenespiro[3-oxatricyclo[7.2.1.01,6]dodecane-5,6'-cyclohex-2-ene]-1',2,11-trione |
| Prediction Hob | 1.0 |
| Xlogp | 2.2 |
| Molecular Formula | C20H24O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ZJDNVMACHSNZNN-QUUXKOAQSA-N |
| Fcsp3 | 0.65 |
| Logs | -3.93 |
| Rotatable Bond Count | 1.0 |
| Logd | 1.424 |
| Compound Name | Laxiflorin B |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 344.162 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 344.162 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 344.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.3016234000000004 |
| Inchi | InChI=1S/C20H24O5/c1-11-12-4-5-13-19(8-12,16(11)23)17(24)25-10-20(13)14(9-21)18(2,3)7-6-15(20)22/h6-7,12-14,21H,1,4-5,8-10H2,2-3H3/t12-,13-,14-,19+,20+/m1/s1 |
| Smiles | CC1(C=CC(=O)[C@@]2([C@@H]1CO)COC(=O)[C@]34[C@H]2CC[C@H](C3)C(=C)C4=O)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