Laxifolone A
PubChem CID: 21629610
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| Compound Synonyms | LAXIFOLONE A, (4aR,6aR,6aR,6bR,8aR,10S,12aS,14aS)-10-methoxy-2,2,4a,6a,6b,9,9,12a-octamethyl-4,5,6,6a,7,8,8a,10,11,12,14,14a-dodecahydro-3H-picen-13-one, CHEMBL467199, 524944-98-7 |
|---|---|
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 881.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (4aR,6aR,6aR,6bR,8aR,10S,12aS,14aS)-10-methoxy-2,2,4a,6a,6b,9,9,12a-octamethyl-4,5,6,6a,7,8,8a,10,11,12,14,14a-dodecahydro-3H-picen-13-one |
| Prediction Hob | 0.0 |
| Xlogp | 8.3 |
| Molecular Formula | C31H50O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SKDYQHGGKFXAGK-GSNHWIIESA-N |
| Fcsp3 | 0.9032258064516128 |
| Logs | -7.506 |
| Rotatable Bond Count | 1.0 |
| Logd | 5.772 |
| Compound Name | Laxifolone A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 454.381 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 454.381 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 454.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.816081800000002 |
| Inchi | InChI=1S/C31H50O2/c1-26(2)14-15-28(5)16-17-30(7)20(21(28)19-26)18-22(32)25-29(6)12-11-24(33-9)27(3,4)23(29)10-13-31(25,30)8/h19-20,23-25H,10-18H2,1-9H3/t20-,23+,24+,25-,28-,29+,30-,31-/m1/s1 |
| Smiles | C[C@@]12CC[C@@]3([C@@H](C1=CC(CC2)(C)C)CC(=O)[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)OC)C)C)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Euonymus Laxiflorus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all