Nigakilactone K
PubChem CID: 12313357
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| Compound Synonyms | Nigakilactone K, CHEBI:80875, C17033, Q27151374, (1S,2S,6S,7S,9R,14S,15R,16S,17R)-14,16-dihydroxy-4,15-dimethoxy-2,6,14,17-tetramethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-4,12-diene-3,11-dione |
|---|---|
| Topological Polar Surface Area | 102.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 831.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (1S,2S,6S,7S,9R,14S,15R,16S,17R)-14,16-dihydroxy-4,15-dimethoxy-2,6,14,17-tetramethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-4,12-diene-3,11-dione |
| Prediction Hob | 1.0 |
| Xlogp | 0.9 |
| Molecular Formula | C22H30O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | SNMPZKRDNBYWNT-WFIBXBHZSA-N |
| Fcsp3 | 0.7272727272727273 |
| Logs | -4.094 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.725 |
| Compound Name | Nigakilactone K |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 406.199 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 406.199 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 406.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.8014450000000006 |
| Inchi | InChI=1S/C22H30O7/c1-10-7-12(27-5)18(25)20(2)11(10)8-14-21(3)13(9-15(23)29-14)22(4,26)19(28-6)16(24)17(20)21/h7,9-11,14,16-17,19,24,26H,8H2,1-6H3/t10-,11+,14-,16+,17-,19-,20+,21-,22+/m1/s1 |
| Smiles | C[C@@H]1C=C(C(=O)[C@]2([C@H]1C[C@@H]3[C@@]4([C@@H]2[C@@H]([C@H]([C@@](C4=CC(=O)O3)(C)O)OC)O)C)C)OC |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Picrasma Quassioides (Plant) Rel Props:Source_db:cmaup_ingredients