Karatavicinol
PubChem CID: 44386968
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| Compound Synonyms | CHEMBL178219, 25374-66-7, Karatavicinol, SCHEMBL15080621, BDBM50143430, 7-((2E,6E)-10,11-Dihydroxy-3,7,11-trimethyl-dodeca-2,6-dienyloxy)-chromen-2-one, 7-[(2E,6E)-10,11-dihydroxy-3,7,11-trimethyldodeca-2,6-dienoxy]chromen-2-one, (-)-7-[[(2E,6E)-10,11-Dihydroxy-3,7,11-trimethyldodeca-2,6-dienyl]oxy]-2H-1-benzopyran-2-one |
|---|---|
| Topological Polar Surface Area | 76.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 631.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P33247 |
| Iupac Name | 7-[(2E,6E)-10,11-dihydroxy-3,7,11-trimethyldodeca-2,6-dienoxy]chromen-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 4.8 |
| Molecular Formula | C24H32O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SOTUFGKJQVSOCT-ZCSZAFQUSA-N |
| Fcsp3 | 0.4583333333333333 |
| Logs | -3.846 |
| Rotatable Bond Count | 10.0 |
| Logd | 3.449 |
| Compound Name | Karatavicinol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 400.225 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 400.225 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 400.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -3.883965413793105 |
| Inchi | InChI=1S/C24H32O5/c1-17(8-12-22(25)24(3,4)27)6-5-7-18(2)14-15-28-20-11-9-19-10-13-23(26)29-21(19)16-20/h6,9-11,13-14,16,22,25,27H,5,7-8,12,15H2,1-4H3/b17-6+,18-14+ |
| Smiles | C/C(=C\CC/C(=C/COC1=CC2=C(C=C1)C=CC(=O)O2)/C)/CCC(C(C)(C)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Hansenia Weberbaueriana (Plant) Rel Props:Source_db:cmaup_ingredients