Kuhistaferone
PubChem CID: 637004
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| Compound Synonyms | Kuhistaferone, [(2R,3R,3aS,4R,6aR)-2-hydroxy-4-methyl-4-(3-oxobutyl)-6a-propan-2-yl-3,3a,5,6-tetrahydro-2H-cyclopenta[b]furan-3-yl] 4-hydroxybenzoate, ((2R,3R,3aS,4R,6aR)-2-hydroxy-4-methyl-4-(3-oxobutyl)-6a-propan-2-yl-3,3a,5,6-tetrahydro-2H-cyclopenta(b)furan-3-yl) 4-hydroxybenzoate, CHEMBL522976, 460060-59-7 |
|---|---|
| Topological Polar Surface Area | 93.1 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 596.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(2R,3R,3aS,4R,6aR)-2-hydroxy-4-methyl-4-(3-oxobutyl)-6a-propan-2-yl-3,3a,5,6-tetrahydro-2H-cyclopenta[b]furan-3-yl] 4-hydroxybenzoate |
| Prediction Hob | 1.0 |
| Xlogp | 3.2 |
| Molecular Formula | C22H30O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | NXAOPHXQGPBAHR-FTSHXLFYSA-N |
| Fcsp3 | 0.6363636363636364 |
| Logs | -3.917 |
| Rotatable Bond Count | 7.0 |
| Logd | 2.895 |
| Compound Name | Kuhistaferone |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 390.204 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 390.204 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 390.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.986122628571429 |
| Inchi | InChI=1S/C22H30O6/c1-13(2)22-12-11-21(4,10-9-14(3)23)18(22)17(20(26)28-22)27-19(25)15-5-7-16(24)8-6-15/h5-8,13,17-18,20,24,26H,9-12H2,1-4H3/t17-,18-,20-,21+,22-/m1/s1 |
| Smiles | CC(C)[C@]12CC[C@]([C@H]1[C@H]([C@@H](O2)O)OC(=O)C3=CC=C(C=C3)O)(C)CCC(=O)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ferula Kuhistanica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all