Kuhistanol B
PubChem CID: 10523586
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| Compound Synonyms | KUHISTANOL B, CHEMBL495853 |
|---|---|
| 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)-6,7-dihydroxy-3,7,11-trimethyldodeca-2,10-dienyl]-4-hydroxybenzoic acid |
| Prediction Hob | 1.0 |
| Xlogp | 4.5 |
| Molecular Formula | C22H32O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JXAFVRIAOQJYNY-FRKPEAEDSA-N |
| Fcsp3 | 0.5 |
| Logs | -3.621 |
| Rotatable Bond Count | 10.0 |
| Logd | 2.618 |
| Compound Name | Kuhistanol B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 376.225 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 376.225 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 376.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.538901044444445 |
| Inchi | InChI=1S/C22H32O5/c1-15(2)6-5-13-22(4,27)20(24)12-8-16(3)7-9-17-14-18(21(25)26)10-11-19(17)23/h6-7,10-11,14,20,23-24,27H,5,8-9,12-13H2,1-4H3,(H,25,26)/b16-7+ |
| Smiles | CC(=CCCC(C)(C(CC/C(=C/CC1=C(C=CC(=C1)C(=O)O)O)/C)O)O)C |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ferula Kuhistanica (Plant) Rel Props:Source_db:cmaup_ingredients