Xanthokeismins B
PubChem CID: 24970765
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| Compound Synonyms | XANTHOKEISMINS B, Xanthokeismin B, (E)-1-[(2S,3S)-2-[(E)-2,6-dihydroxy-6-methylhept-4-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-((E)-2,6-dihydroxy-6-methylhept-4-en-2-yl)-3,4-dihydroxy-2,3-dihydro-1-benzofuran-5-yl)-3-(4-hydroxyphenyl)prop-2-en-1-one, CHEMBL482098 |
|---|---|
| Topological Polar Surface Area | 127.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 709.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (E)-1-[(2S,3S)-2-[(E)-2,6-dihydroxy-6-methylhept-4-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 | 3.3 |
| Molecular Formula | C25H28O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | SWONFSQDRVSFHS-VIUSQTLFSA-N |
| Fcsp3 | 0.32 |
| Logs | -3.639 |
| Rotatable Bond Count | 7.0 |
| Logd | 2.115 |
| Compound Name | Xanthokeismins B |
| 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 | 3.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -4.459250400000001 |
| Inchi | InChI=1S/C25H28O7/c1-24(2,30)13-4-14-25(3,31)23-22(29)20-19(32-23)12-10-17(21(20)28)18(27)11-7-15-5-8-16(26)9-6-15/h4-13,22-23,26,28-31H,14H2,1-3H3/b11-7+,13-4+/t22-,23-,25?/m0/s1 |
| Smiles | CC(C)(/C=C/CC(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 | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Angelica Keiskei (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all