ailanquassin A
PubChem CID: 15432541
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| Compound Synonyms | ailanquassin A, CHEMBL476295, QFFKFFIFIWKYEB-MWVFVGDUSA-, InChI=1/C19H24O7/c1-8-4-12(20)26-15(8)17(3)6-11-18-7-24-19(23,16(17)18)14(22)9(2)10(18)5-13(21)25-11/h4,9-11,14-16,22-23H,5-7H2,1-3H3/t9-,10+,11-,14-,15+,16-,17-,18-,19+/m1/s1 |
|---|---|
| Topological Polar Surface Area | 102.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 746.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (1S,2R,3S,5R,9S,10R,11R,12R)-11,12-dihydroxy-3,10-dimethyl-3-[(2S)-3-methyl-5-oxo-2H-furan-2-yl]-6,13-dioxatetracyclo[7.5.0.01,5.02,12]tetradecan-7-one |
| Prediction Hob | 1.0 |
| Xlogp | 0.1 |
| Molecular Formula | C19H24O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | QFFKFFIFIWKYEB-MWVFVGDUSA-N |
| Fcsp3 | 0.7894736842105263 |
| Logs | -6.292 |
| Rotatable Bond Count | 1.0 |
| Logd | 5.252 |
| Compound Name | ailanquassin A |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 364.152 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 364.152 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 364.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.1088428000000006 |
| Inchi | InChI=1S/C19H24O7/c1-8-4-12(20)26-15(8)17(3)6-11-18-7-24-19(23,16(17)18)14(22)9(2)10(18)5-13(21)25-11/h4,9-11,14-16,22-23H,5-7H2,1-3H3/t9-,10+,11-,14-,15+,16-,17-,18-,19+/m1/s1 |
| Smiles | C[C@@H]1[C@@H]2CC(=O)O[C@H]3[C@@]24CO[C@@]([C@@H]1O)([C@@H]4[C@@](C3)(C)[C@@H]5C(=CC(=O)O5)C)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Eurycoma Harmandiana (Plant) Rel Props:Source_db:cmaup_ingredients