Xanthokeismins C
PubChem CID: 24970764
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| Compound Synonyms | XANTHOKEISMINS C, Xanthokeismin C, (E)-1-[(2S,3S)-2-(2,5-dihydroxy-6-methylhept-6-en-2-yl)-3,4-dihydroxy-2,3-dihydro-1-benzofuran-5-yl]-3-(4-hydroxyphenyl)prop-2-en-1-one, (E)-1-((2S,3S)-2-(2,5-dihydroxy-6-methylhept-6-en-2-yl)-3,4-dihydroxy-2,3-dihydro-1-benzofuran-5-yl)-3-(4-hydroxyphenyl)prop-2-en-1-one, CHEMBL481120 |
|---|---|
| Topological Polar Surface Area | 127.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 698.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (E)-1-[(2S,3S)-2-(2,5-dihydroxy-6-methylhept-6-en-2-yl)-3,4-dihydroxy-2,3-dihydro-1-benzofuran-5-yl]-3-(4-hydroxyphenyl)prop-2-en-1-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.9 |
| Molecular Formula | C25H28O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | QVZYQQARMOXBPW-IRTNKAGMSA-N |
| Fcsp3 | 0.32 |
| Logs | -3.731 |
| Rotatable Bond Count | 8.0 |
| Logd | 2.187 |
| Compound Name | Xanthokeismins C |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 440.184 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 440.184 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 440.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.802750400000001 |
| Inchi | InChI=1S/C25H28O7/c1-14(2)18(27)12-13-25(3,31)24-23(30)21-20(32-24)11-9-17(22(21)29)19(28)10-6-15-4-7-16(26)8-5-15/h4-11,18,23-24,26-27,29-31H,1,12-13H2,2-3H3/b10-6+/t18?,23-,24-,25?/m0/s1 |
| Smiles | CC(=C)C(CCC(C)([C@@H]1[C@H](C2=C(O1)C=CC(=C2O)C(=O)/C=C/C3=CC=C(C=C3)O)O)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Angelica Keiskei (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all