7-O-Methylpseudomajucin
PubChem CID: 11781435
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| Compound Synonyms | 7-O-Methylpseudomajucin, CHEMBL510940 |
|---|---|
| Topological Polar Surface Area | 65.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 521.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (1S,2S,5S,7R,12R,13S,14S)-12-hydroxy-5-methoxy-2,13,14-trimethyl-4,10-dioxatetracyclo[5.3.3.12,5.01,7]tetradecan-9-one |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 1.2 |
| Is Pains | False |
| Molecular Formula | C16H24O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | IWHIXZPOKSTUOA-IQFMALQCSA-N |
| Fcsp3 | 0.9375 |
| Rotatable Bond Count | 1.0 |
| Compound Name | 7-O-Methylpseudomajucin |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 296.162 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 296.162 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 296.36 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.3485506000000003 |
| Inchi | InChI=1S/C16H24O5/c1-9-11(17)5-16-13(3)8-20-15(19-4,10(13)2)7-14(9,16)6-12(18)21-16/h9-11,17H,5-8H2,1-4H3/t9-,10+,11-,13-,14+,15+,16-/m1/s1 |
| Smiles | C[C@@H]1[C@@H](C[C@@]23[C@@]1(CC(=O)O2)C[C@]4([C@H]([C@]3(CO4)C)C)OC)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Illicium Minwanense (Plant) Rel Props:Source_db:cmaup_ingredients