Litseahumulanes A
PubChem CID: 11118053
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| Compound Synonyms | LITSEAHUMULANES A, CHEMBL505858, (4R,5E,8R)-8-hydroxy-4,7,7-trimethyl-11-methylidenecycloundec-5-en-1-one |
|---|---|
| Topological Polar Surface Area | 37.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 17.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 326.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (4R,5E,8R)-8-hydroxy-4,7,7-trimethyl-11-methylidenecycloundec-5-en-1-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.3 |
| Molecular Formula | C15H24O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SSWUIXHLQYARRL-YCNBAEJOSA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | -3.718 |
| Rotatable Bond Count | 0.0 |
| Logd | 3.025 |
| Compound Name | Litseahumulanes A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 236.178 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 236.178 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 236.35 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.378101 |
| Inchi | InChI=1S/C15H24O2/c1-11-5-7-13(16)12(2)6-8-14(17)15(3,4)10-9-11/h9-11,14,17H,2,5-8H2,1,3-4H3/b10-9+/t11-,14-/m1/s1 |
| Smiles | C[C@@H]\1CCC(=O)C(=C)CC[C@H](C(/C=C1)(C)C)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Litsea Verticillata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all