Pawhuskin C
PubChem CID: 11394888
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| Compound Synonyms | Pawhuskin C, 5-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-2-[(2E)-3,7-dimethylocta-2,6-dienyl]benzene-1,3-diol, 5-((E)-2-(3,4-dihydroxyphenyl)ethenyl)-2-((2E)-3,7-dimethylocta-2,6-dienyl)benzene-1,3-diol, CHEMBL476923, SCHEMBL18748568, 656235-33-5 |
|---|---|
| Topological Polar Surface Area | 80.9 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 549.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P35372, P41143, P41145 |
| Iupac Name | 5-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-2-[(2E)-3,7-dimethylocta-2,6-dienyl]benzene-1,3-diol |
| Prediction Hob | 1.0 |
| Xlogp | 6.6 |
| Molecular Formula | C24H28O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YCBBOXBZWZTLGR-MZYNZGBKSA-N |
| Fcsp3 | 0.25 |
| Logs | -3.036 |
| Rotatable Bond Count | 7.0 |
| Logd | 4.268 |
| Compound Name | Pawhuskin C |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 380.199 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 380.199 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 380.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -6.180643657142857 |
| Inchi | InChI=1S/C24H28O4/c1-16(2)5-4-6-17(3)7-11-20-22(26)14-19(15-23(20)27)9-8-18-10-12-21(25)24(28)13-18/h5,7-10,12-15,25-28H,4,6,11H2,1-3H3/b9-8+,17-7+ |
| Smiles | CC(=CCC/C(=C/CC1=C(C=C(C=C1O)/C=C/C2=CC(=C(C=C2)O)O)O)/C)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Dalea Purpurea (Plant) Rel Props:Source_db:cmaup_ingredients