Kolanone
PubChem CID: 11953940
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| Compound Synonyms | Kolanone, CHEBI:6144, C09948, (2R,6E)-2-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-hydroxy-6-[hydroxy(phenyl)methylidene]-2,4-bis(3-methylbut-2-enyl)cyclohex-4-ene-1,3-dione |
|---|---|
| Topological Polar Surface Area | 74.6 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 37.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1040.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (2R,6E)-2-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-hydroxy-6-[hydroxy(phenyl)methylidene]-2,4-bis(3-methylbut-2-enyl)cyclohex-4-ene-1,3-dione |
| Prediction Hob | 0.0 |
| Xlogp | 9.2 |
| Molecular Formula | C33H42O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CXUWMKJZOJXGIU-VFJUAXEESA-N |
| Fcsp3 | 0.3939393939393939 |
| Logs | -3.915 |
| Rotatable Bond Count | 10.0 |
| Logd | 2.865 |
| Compound Name | Kolanone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 502.308 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 502.308 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 502.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -8.237909 |
| Inchi | InChI=1S/C33H42O4/c1-22(2)12-11-13-25(7)19-21-33(20-18-24(5)6)31(36)27(17-16-23(3)4)30(35)28(32(33)37)29(34)26-14-9-8-10-15-26/h8-10,12,14-16,18-19,34-35H,11,13,17,20-21H2,1-7H3/b25-19+,29-28+/t33-/m1/s1 |
| Smiles | CC(=CCC/C(=C/C[C@@]1(C(=O)C(=C(/C(=C(/C2=CC=CC=C2)\O)/C1=O)O)CC=C(C)C)CC=C(C)C)/C)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Garcinia Kola (Plant) Rel Props:Source_db:cmaup_ingredients