Laxiflorin P
PubChem CID: 60154784
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| Compound Synonyms | Laxiflorin P, 2-((1S,2R,5R,7R,9S,10R,12R)-9-hydroxy-11,11-dimethyl-8,15-dioxo-13-oxatetracyclo(10.2.2.01,10.02,7)hexadecan-5-yl)prop-2-enal, 2-[(1S,2R,5R,7R,9S,10R,12R)-9-hydroxy-11,11-dimethyl-8,15-dioxo-13-oxatetracyclo[10.2.2.01,10.02,7]hexadecan-5-yl]prop-2-enal, CHEMBL2088263 |
|---|---|
| Topological Polar Surface Area | 80.7 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 665.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | 2-[(1S,2R,5R,7R,9S,10R,12R)-9-hydroxy-11,11-dimethyl-8,15-dioxo-13-oxatetracyclo[10.2.2.01,10.02,7]hexadecan-5-yl]prop-2-enal |
| Prediction Hob | 1.0 |
| Xlogp | 1.2 |
| Molecular Formula | C20H26O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | VAXMIGRMYUFPSH-SWWOWSJHSA-N |
| Fcsp3 | 0.75 |
| Logs | -2.588 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.019 |
| Compound Name | Laxiflorin P |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 346.178 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 346.178 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 346.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.6370226000000003 |
| Inchi | InChI=1S/C20H26O5/c1-10(8-21)11-4-5-13-12(6-11)16(23)17(24)18-19(2,3)15-7-14(22)20(13,18)9-25-15/h8,11-13,15,17-18,24H,1,4-7,9H2,2-3H3/t11-,12-,13-,15-,17-,18-,20-/m1/s1 |
| Smiles | CC1([C@H]2CC(=O)[C@@]3([C@@H]1[C@@H](C(=O)[C@H]4[C@H]3CC[C@H](C4)C(=C)C=O)O)CO2)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Isodon Eriocalyx (Plant) Rel Props:Source_db:cmaup_ingredients