Ligupersin A
PubChem CID: 11876038
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| Compound Synonyms | ligupersin A, CHEBI:70613, 7-[[(1R,4aS,6R,8aS)-6-hydroxy-2,5,5,8a-tetramethyl-4-oxo-4a,6,7,8-tetrahydro-1H-naphthalen-1-yl]methoxy]chromen-2-one, 134847-58-8, 7-(((1R,4aS,6R,8aS)-6-hydroxy-2,5,5,8a-tetramethyl-4-oxo-4a,6,7,8-tetrahydro-1H-naphthalen-1-yl)methoxy)chromen-2-one, CHEMBL1077718, SCHEMBL12362722, AKOS030502810, Q27138945, 7-(((1R,4aS,6R,8aS)-6-Hydroxy-2,5,5,8a-tetramethyl-4-oxo-1,4,4a,5,6,7,8,8a-octahydronaphthalen-1-yl)methoxy)-2H-chromen-2-one |
|---|---|
| Topological Polar Surface Area | 72.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 750.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | 7-[[(1R,4aS,6R,8aS)-6-hydroxy-2,5,5,8a-tetramethyl-4-oxo-4a,6,7,8-tetrahydro-1H-naphthalen-1-yl]methoxy]chromen-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.6 |
| Molecular Formula | C24H28O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | HIQLOIOGTRDMIW-QSOCRCLWSA-N |
| Fcsp3 | 0.5 |
| Logs | -4.247 |
| Rotatable Bond Count | 3.0 |
| Logd | 1.936 |
| Compound Name | Ligupersin A |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 396.194 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 396.194 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 396.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.5901670137931045 |
| Inchi | InChI=1S/C24H28O5/c1-14-11-18(25)22-23(2,3)20(26)9-10-24(22,4)17(14)13-28-16-7-5-15-6-8-21(27)29-19(15)12-16/h5-8,11-12,17,20,22,26H,9-10,13H2,1-4H3/t17-,20-,22-,24+/m1/s1 |
| Smiles | CC1=CC(=O)[C@H]2[C@]([C@@H]1COC3=CC4=C(C=C3)C=CC(=O)O4)(CC[C@H](C2(C)C)O)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ferula Assa-Foetida (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all