Lychnopholide
PubChem CID: 49767028
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Lychnopholide, 77448-64-7, (-)-Lychnopholide, NSC 669145, [(2Z,4R,8R,9S,11R)-2,11-dimethyl-7-methylidene-6,12-dioxo-5,14-dioxatricyclo[9.2.1.04,8]tetradeca-1(13),2-dien-9-yl] (Z)-2-methylbut-2-enoate, 2-Butenoic acid, 2-methyl-, 2,3,3a,4,5,6,7,11a-octahydro-6,10-dimethyl-3-methylene-2,7-dioxo-6,9-epoxycyclodeca(b)furan-4-yl ester, (3aR-(3aR*,4S*(Z),6R*,10Z,11aR*))-, NSC669145, ((2Z,4R,8R,9S,11R)-2,11-dimethyl-7-methylidene-6,12-dioxo-5,14-dioxatricyclo(9.2.1.04,8)tetradeca-1(13),2-dien-9-yl) (Z)-2-methylbut-2-enoate, 2-Butenoic acid, 2-methyl-, 2,3,3a,4,5,6,7,11a-octahydro-6,10-dimethyl-3-methylene-2,7-dioxo-6,9-epoxycyclodeca[b]furan-4-yl ester, [3aR-[3aR*,4S*(Z),6R*,10Z,11aR*]]-, CHEMBL4476580, DTXSID401317753, NSC788213, AKOS040752796, NSC-788213, (dimethyl-methylene-dioxo-[?]yl) (Z)-2-methylbut-2-enoate |
|---|---|
| Topological Polar Surface Area | 78.9 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 799.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | [(2Z,4R,8R,9S,11R)-2,11-dimethyl-7-methylidene-6,12-dioxo-5,14-dioxatricyclo[9.2.1.04,8]tetradeca-1(13),2-dien-9-yl] (Z)-2-methylbut-2-enoate |
| Prediction Hob | 1.0 |
| Xlogp | 2.4 |
| Molecular Formula | C20H22O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | QATUWZPYBIHFFR-UVXIKMMUSA-N |
| Fcsp3 | 0.45 |
| Logs | -3.556 |
| Rotatable Bond Count | 3.0 |
| Logd | 1.712 |
| Compound Name | Lychnopholide |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 358.142 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 358.142 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 358.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -3.394918000000001 |
| Inchi | InChI=1S/C20H22O6/c1-6-10(2)18(22)25-15-9-20(5)16(21)8-13(26-20)11(3)7-14-17(15)12(4)19(23)24-14/h6-8,14-15,17H,4,9H2,1-3,5H3/b10-6-,11-7-/t14-,15+,17+,20-/m1/s1 |
| Smiles | C/C=C(/C)\C(=O)O[C@H]1C[C@@]2(C(=O)C=C(O2)/C(=C\[C@@H]3[C@@H]1C(=C)C(=O)O3)/C)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Melaleuca Cuticularis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Oricia Gabonensis (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Vachellia Pennatula (Plant) Rel Props:Source_db:cmaup_ingredients