Xanthokeismins A
PubChem CID: 24970763
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| Compound Synonyms | XANTHOKEISMINS A, (E)-1-(2,4-dihydroxy-3-((2E,5E)-7-hydroxy-3,7-dimethylocta-2,5-dienyl)phenyl)-3-(4-hydroxyphenyl)prop-2-en-1-one, (E)-1-[2,4-dihydroxy-3-[(2E,5E)-7-hydroxy-3,7-dimethylocta-2,5-dienyl]phenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one, CHEMBL503569 |
|---|---|
| Topological Polar Surface Area | 98.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 640.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (E)-1-[2,4-dihydroxy-3-[(2E,5E)-7-hydroxy-3,7-dimethylocta-2,5-dienyl]phenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one |
| Prediction Hob | 1.0 |
| Xlogp | 5.4 |
| Molecular Formula | C25H28O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QJCKCZSARZRFFO-OILXWVNISA-N |
| Fcsp3 | 0.24 |
| Logs | -3.75 |
| Rotatable Bond Count | 8.0 |
| Logd | 3.091 |
| Compound Name | Xanthokeismins A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 408.194 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 408.194 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 408.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 3.0 |
| Esol | -5.5300628000000005 |
| Inchi | InChI=1S/C25H28O5/c1-17(5-4-16-25(2,3)30)6-12-20-23(28)15-13-21(24(20)29)22(27)14-9-18-7-10-19(26)11-8-18/h4,6-11,13-16,26,28-30H,5,12H2,1-3H3/b14-9+,16-4+,17-6+ |
| Smiles | C/C(=C\CC1=C(C=CC(=C1O)C(=O)/C=C/C2=CC=C(C=C2)O)O)/C/C=C/C(C)(C)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 3.0 |
- 1. Outgoing r'ship
FOUND_INto/from Angelica Keiskei (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all