epicalyxin F
PubChem CID: 44559998
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| Compound Synonyms | epicalyxin F, CHEMBL451268 |
|---|---|
| Topological Polar Surface Area | 137.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 43.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 886.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Uniprot Id | n.a. |
| Iupac Name | (E)-1-[2,4-dihydroxy-3-[(2R,4R,6S)-2-(4-hydroxyphenyl)-6-[2-(4-hydroxyphenyl)ethyl]oxan-4-yl]-6-methoxyphenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one |
| Prediction Hob | 0.0 |
| Xlogp | 6.7 |
| Molecular Formula | C35H34O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LPRJKEYEZOKENY-KBYRMXMQSA-N |
| Fcsp3 | 0.2285714285714285 |
| Logs | -3.491 |
| Rotatable Bond Count | 9.0 |
| Logd | 3.9 |
| Compound Name | epicalyxin F |
| 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 | 3.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -7.517647055813956 |
| Inchi | InChI=1S/C35H34O8/c1-42-32-20-30(40)33(35(41)34(32)29(39)17-7-22-4-12-26(37)13-5-22)24-18-28(16-6-21-2-10-25(36)11-3-21)43-31(19-24)23-8-14-27(38)15-9-23/h2-5,7-15,17,20,24,28,31,36-38,40-41H,6,16,18-19H2,1H3/b17-7+/t24-,28+,31-/m1/s1 |
| Smiles | COC1=C(C(=C(C(=C1)O)[C@@H]2C[C@@H](O[C@H](C2)C3=CC=C(C=C3)O)CCC4=CC=C(C=C4)O)O)C(=O)/C=C/C5=CC=C(C=C5)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Alpinia Blepharocalyx (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all