Kuhistanol A
PubChem CID: 10090954
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| Compound Synonyms | KUHISTANOL A, CHEMBL497265 |
|---|---|
| Topological Polar Surface Area | 98.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 535.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-[(2E,6E)-10,11-dihydroxy-3,7,11-trimethyldodeca-2,6-dienyl]-4-hydroxybenzoic acid |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 4.4 |
| Is Pains | False |
| Molecular Formula | C22H32O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YYGRLLZNBMWBAX-ANSQBLEFSA-N |
| Fcsp3 | 0.5 |
| Rotatable Bond Count | 10.0 |
| Compound Name | Kuhistanol A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 376.225 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 376.225 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 376.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -4.482201044444445 |
| Inchi | InChI=1S/C22H32O5/c1-15(6-5-7-16(2)9-13-20(24)22(3,4)27)8-10-17-14-18(21(25)26)11-12-19(17)23/h7-8,11-12,14,20,23-24,27H,5-6,9-10,13H2,1-4H3,(H,25,26)/b15-8+,16-7+ |
| Smiles | C/C(=C\CC/C(=C/CC1=C(C=CC(=C1)C(=O)O)O)/C)/CCC(C(C)(C)O)O |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ferula Kuhistanica (Plant) Rel Props:Source_db:cmaup_ingredients