Pawhuskin A
PubChem CID: 10366422
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| Compound Synonyms | Pawhuskin A, 4-[(E)-2-[2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,5-dihydroxyphenyl]ethenyl]-3-(3-methylbut-2-enyl)benzene-1,2-diol, 4-((E)-2-(2-((2E)-3,7-dimethylocta-2,6-dienyl)-3,5-dihydroxyphenyl)ethenyl)-3-(3-methylbut-2-enyl)benzene-1,2-diol, CHEMBL513748, SCHEMBL18730144, DTXSID001032044, Q19598444, 656235-31-3 |
|---|---|
| Topological Polar Surface Area | 80.9 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 711.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P35372, P41143, P41145 |
| Iupac Name | 4-[(E)-2-[2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,5-dihydroxyphenyl]ethenyl]-3-(3-methylbut-2-enyl)benzene-1,2-diol |
| Prediction Hob | 1.0 |
| Xlogp | 8.5 |
| Molecular Formula | C29H36O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LZRXMBPDNILKDO-ZVBRSKEYSA-N |
| Fcsp3 | 0.3103448275862069 |
| Logs | -2.885 |
| Rotatable Bond Count | 9.0 |
| Logd | 4.499 |
| Compound Name | Pawhuskin A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 448.261 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 448.261 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 448.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -7.63882950909091 |
| Inchi | InChI=1S/C29H36O4/c1-19(2)7-6-8-21(5)10-15-25-23(17-24(30)18-28(25)32)12-11-22-13-16-27(31)29(33)26(22)14-9-20(3)4/h7,9-13,16-18,30-33H,6,8,14-15H2,1-5H3/b12-11+,21-10+ |
| Smiles | CC(=CCC/C(=C/CC1=C(C=C(C=C1O)O)/C=C/C2=C(C(=C(C=C2)O)O)CC=C(C)C)/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