Kuhistanol C
PubChem CID: 10500728
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| Compound Synonyms | KUHISTANOL C, CHEMBL498432 |
|---|---|
| Topological Polar Surface Area | 107.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 571.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | 4-hydroxy-3-[(E)-6-hydroxy-6-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-3-methylhex-2-enyl]benzoic acid |
| Prediction Hob | 1.0 |
| Xlogp | 3.2 |
| Molecular Formula | C22H32O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | UEDBFLUWLOXTGA-BJKODPKRSA-N |
| Fcsp3 | 0.5909090909090909 |
| Logs | -3.624 |
| Rotatable Bond Count | 8.0 |
| Logd | 1.634 |
| Compound Name | Kuhistanol C |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 392.22 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 392.22 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 392.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.9515218285714293 |
| Inchi | InChI=1S/C22H32O6/c1-14(5-7-15-13-16(20(25)26)8-9-17(15)23)6-10-18(24)22(4)12-11-19(28-22)21(2,3)27/h5,8-9,13,18-19,23-24,27H,6-7,10-12H2,1-4H3,(H,25,26)/b14-5+/t18?,19-,22+/m1/s1 |
| Smiles | C/C(=C\CC1=C(C=CC(=C1)C(=O)O)O)/CCC([C@@]2(CC[C@@H](O2)C(C)(C)O)C)O |
| 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