calyxin E
PubChem CID: 44559999
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| Compound Synonyms | calyxin E, CHEMBL452916, DTXSID601100047, 205313-08-2, 2,3-Dihydro-7-hydroxy-8-[(3S)-3-hydroxy-5-(4-hydroxyphenyl)-1-[(1E)-2-(4-hydroxyphenyl)ethenyl]pentyl]-2-(4-hydroxyphenyl)-5-methoxy-4H-1-benzopyran-4-one |
|---|---|
| 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 | 1.0 |
| Uniprot Id | n.a. |
| Iupac Name | 7-hydroxy-8-[(E,5S)-5-hydroxy-1,7-bis(4-hydroxyphenyl)hept-1-en-3-yl]-2-(4-hydroxyphenyl)-5-methoxy-2,3-dihydrochromen-4-one |
| Prediction Hob | 0.0 |
| Xlogp | 5.9 |
| Molecular Formula | C35H34O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LQWWCAPEPBPSDD-FYELDJPQSA-N |
| Fcsp3 | 0.2285714285714285 |
| Logs | -3.975 |
| Rotatable Bond Count | 10.0 |
| Logd | 4.024 |
| Compound Name | calyxin E |
| 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 | -6.897247055813956 |
| Inchi | InChI=1S/C35H34O8/c1-42-32-20-29(40)33(35-34(32)30(41)19-31(43-35)23-9-16-27(38)17-10-23)24(8-2-21-3-11-25(36)12-4-21)18-28(39)15-7-22-5-13-26(37)14-6-22/h2-6,8-14,16-17,20,24,28,31,36-40H,7,15,18-19H2,1H3/b8-2+/t24?,28-,31?/m0/s1 |
| Smiles | COC1=C2C(=O)CC(OC2=C(C(=C1)O)C(C[C@H](CCC3=CC=C(C=C3)O)O)/C=C/C4=CC=C(C=C4)O)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