Kuhistanol D
PubChem CID: 10338460
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| Compound Synonyms | KUHISTANOL D, (2R,3R)-2-((3E)-4,8-dimethylnona-3,7-dienyl)-3-hydroxy-2-methyl-3,4-dihydrochromene-6-carboxylic acid, (2R,3R)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-3-hydroxy-2-methyl-3,4-dihydrochromene-6-carboxylic acid, CHEMBL526664, 266352-39-0 |
|---|---|
| Topological Polar Surface Area | 66.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 546.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (2R,3R)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-3-hydroxy-2-methyl-3,4-dihydrochromene-6-carboxylic acid |
| Prediction Hob | 1.0 |
| Xlogp | 5.3 |
| Molecular Formula | C22H30O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KSXMPLFGEDQAEG-BCVDLSEWSA-N |
| Fcsp3 | 0.5 |
| Logs | -3.695 |
| Rotatable Bond Count | 7.0 |
| Logd | 3.897 |
| Compound Name | Kuhistanol D |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 358.214 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 358.214 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 358.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -5.085132830769233 |
| Inchi | InChI=1S/C22H30O4/c1-15(2)7-5-8-16(3)9-6-12-22(4)20(23)14-18-13-17(21(24)25)10-11-19(18)26-22/h7,9-11,13,20,23H,5-6,8,12,14H2,1-4H3,(H,24,25)/b16-9+/t20-,22-/m1/s1 |
| Smiles | CC(=CCC/C(=C/CC[C@@]1([C@@H](CC2=C(O1)C=CC(=C2)C(=O)O)O)C)/C)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ferula Kuhistanica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all