Longikaurin B
PubChem CID: 10046926
Connections displayed (default: 10).
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| Compound Synonyms | Longikaurin B, CHEMBL400142 |
|---|---|
| Topological Polar Surface Area | 113.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 809.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | [(1R,2S,5S,8R,9R,10S,11R,12R,18R)-9,10,18-trihydroxy-12-methyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-12-yl]methyl acetate |
| Prediction Hob | 0.0 |
| Xlogp | 0.6 |
| Molecular Formula | C22H30O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | JMCGQPHJXFUMBU-YEJWVSDBSA-N |
| Fcsp3 | 0.8181818181818182 |
| Logs | -3.853 |
| Rotatable Bond Count | 3.0 |
| Logd | 1.186 |
| Compound Name | Longikaurin B |
| Prediction Hob Swissadme | 0.0 |
| 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 | -2.5338450000000017 |
| Inchi | InChI=1S/C22H30O7/c1-11-13-5-6-14-20-8-4-7-19(3,9-28-12(2)23)15(20)18(26)22(27,29-10-20)21(14,16(11)24)17(13)25/h13-15,17-18,25-27H,1,4-10H2,2-3H3/t13-,14-,15+,17+,18-,19-,20+,21-,22-/m0/s1 |
| Smiles | CC(=O)OC[C@@]1(CCC[C@]23[C@@H]1[C@@H]([C@@]([C@]45[C@H]2CC[C@H]([C@H]4O)C(=C)C5=O)(OC3)O)O)C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Isodon Japonicus (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Isodon Xerophilus (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Rabdosia Longituba (Plant) Rel Props:Source_db:cmaup_ingredients