Epicalyxin K
PubChem CID: 10348279
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| Compound Synonyms | Epicalyxin K, CHEMBL455334 |
|---|---|
| Topological Polar Surface Area | 126.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 43.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 890.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Uniprot Id | n.a. |
| Iupac Name | 7-hydroxy-2-(4-hydroxyphenyl)-8-[(2S,4R,6S)-2-(4-hydroxyphenyl)-6-[2-(4-hydroxyphenyl)ethyl]oxan-4-yl]-5-methoxy-2,3-dihydrochromen-4-one |
| Prediction Hob | 0.0 |
| Xlogp | 5.8 |
| Molecular Formula | C35H34O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JHPJOKVLYIDVMB-DXOCUVQASA-N |
| Fcsp3 | 0.2857142857142857 |
| Logs | -4.672 |
| Rotatable Bond Count | 7.0 |
| Logd | 4.009 |
| Compound Name | Epicalyxin K |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 582.225 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 582.225 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 582.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.032247055813956 |
| Inchi | InChI=1S/C35H34O8/c1-41-32-19-28(39)33(35-34(32)29(40)18-31(43-35)22-7-13-26(38)14-8-22)23-16-27(15-4-20-2-9-24(36)10-3-20)42-30(17-23)21-5-11-25(37)12-6-21/h2-3,5-14,19,23,27,30-31,36-39H,4,15-18H2,1H3/t23-,27+,30+,31?/m1/s1 |
| Smiles | COC1=C2C(=O)CC(OC2=C(C(=C1)O)[C@@H]3C[C@@H](O[C@@H](C3)C4=CC=C(C=C4)O)CCC5=CC=C(C=C5)O)C6=CC=C(C=C6)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Alpinia Blepharocalyx (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all