Laevigatlactone E
PubChem CID: 46211202
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| Compound Synonyms | LAEVIGATLACTONE E, CHEMBL1095269 |
|---|---|
| Topological Polar Surface Area | 66.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 574.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (1E,5R,6E,9S,10E,12R)-5,9-dihydroxy-5,9-dimethyl-12-propan-2-yl-13-oxabicyclo[10.2.2]hexadeca-1,6,10-trien-14-one |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 3.1 |
| Is Pains | False |
| Molecular Formula | C20H30O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | MEAFWONLYRQXGA-BJPQEFDXSA-N |
| Fcsp3 | 0.65 |
| Rotatable Bond Count | 1.0 |
| Compound Name | Laevigatlactone E |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 334.214 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 334.214 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 334.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 3.0 |
| Esol | -3.7880272000000006 |
| Inchi | InChI=1S/C20H30O4/c1-15(2)20-12-8-16(17(21)24-20)7-5-9-18(3,22)10-6-11-19(4,23)13-14-20/h6-7,10,13-15,22-23H,5,8-9,11-12H2,1-4H3/b10-6+,14-13+,16-7+/t18-,19+,20+/m1/s1 |
| Smiles | CC(C)[C@]\12CC/C(=C\CC[C@@](/C=C/C[C@](/C=C1)(C)O)(C)O)/C(=O)O2 |
| Defined Bond Stereocenter Count | 3.0 |
- 1. Outgoing r'ship
FOUND_INto/from Croton Laevigatus (Plant) Rel Props:Source_db:cmaup_ingredients