Ixerin F
PubChem CID: 21636023
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| Compound Synonyms | Ixerin F, (3S,3aS,5R,6aR,8S,9aR,9bS)-5-hydroxy-3-methyl-6,9-dimethylidene-8-((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy-3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno(4,5-b)furan-2-one, (3S,3aS,5R,6aR,8S,9aR,9bS)-5-hydroxy-3-methyl-6,9-dimethylidene-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno[4,5-b]furan-2-one, CHEMBL3622759, 93236-46-5, NS00094059 |
|---|---|
| Topological Polar Surface Area | 146.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 723.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Uniprot Id | n.a. |
| Iupac Name | (3S,3aS,5R,6aR,8S,9aR,9bS)-5-hydroxy-3-methyl-6,9-dimethylidene-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno[4,5-b]furan-2-one |
| Prediction Hob | 0.0 |
| Xlogp | -1.3 |
| Molecular Formula | C21H30O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GHVUDSYPMZZROW-NOYJVBPASA-N |
| Fcsp3 | 0.7619047619047619 |
| Logs | -1.724 |
| Rotatable Bond Count | 3.0 |
| Logd | 0.122 |
| Compound Name | Ixerin F |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 426.189 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 426.189 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 426.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.4859644000000007 |
| Inchi | InChI=1S/C21H30O9/c1-7-10-5-13(28-21-18(26)17(25)16(24)14(6-22)29-21)9(3)15(10)19-11(4-12(7)23)8(2)20(27)30-19/h8,10-19,21-26H,1,3-6H2,2H3/t8-,10-,11-,12+,13-,14+,15-,16+,17-,18+,19-,21+/m0/s1 |
| Smiles | C[C@H]1[C@@H]2C[C@H](C(=C)[C@@H]3C[C@@H](C(=C)[C@@H]3[C@H]2OC1=O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aconitum Nemorum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Rhamnus Wightii (Plant) Rel Props:Source_db:npass_chem_all