Calyxin L
PubChem CID: 10722001
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| Compound Synonyms | calyxin L, Epicalyxin-F, (E)-1-((2R,4R)-5-hydroxy-4-((2S)-2-hydroxy-4-(4-hydroxyphenyl)butyl)-2-(4-hydroxyphenyl)-7-methoxy-3,4-dihydro-2H-chromen-8-yl)-3-(4-hydroxyphenyl)prop-2-en-1-one, (E)-1-[(2R,4R)-5-hydroxy-4-[(2S)-2-hydroxy-4-(4-hydroxyphenyl)butyl]-2-(4-hydroxyphenyl)-7-methoxy-3,4-dihydro-2H-chromen-8-yl]-3-(4-hydroxyphenyl)prop-2-en-1-one, CHEMBL448657, 252060-62-1 |
|---|---|
| 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-[(2R,4R)-5-hydroxy-4-[(2S)-2-hydroxy-4-(4-hydroxyphenyl)butyl]-2-(4-hydroxyphenyl)-7-methoxy-3,4-dihydro-2H-chromen-8-yl]-3-(4-hydroxyphenyl)prop-2-en-1-one |
| Prediction Hob | 0.0 |
| Xlogp | 6.0 |
| Molecular Formula | C35H34O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WVMXLWIYDSSCRW-KBYRMXMQSA-N |
| Fcsp3 | 0.2285714285714285 |
| Logs | -4.325 |
| Rotatable Bond Count | 10.0 |
| Logd | 3.872 |
| Compound Name | Calyxin L |
| 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 | -6.972847055813956 |
| Inchi | InChI=1S/C35H34O8/c1-42-32-20-30(41)33-24(18-28(39)14-6-21-2-10-25(36)11-3-21)19-31(23-8-15-27(38)16-9-23)43-35(33)34(32)29(40)17-7-22-4-12-26(37)13-5-22/h2-5,7-13,15-17,20,24,28,31,36-39,41H,6,14,18-19H2,1H3/b17-7+/t24-,28+,31-/m1/s1 |
| Smiles | COC1=C(C2=C([C@@H](C[C@@H](O2)C3=CC=C(C=C3)O)C[C@H](CCC4=CC=C(C=C4)O)O)C(=C1)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 Allhugas (Plant) Rel Props:Reference: - 2. Outgoing r'ship
FOUND_INto/from Alpinia Blepharocalyx (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Alpinia Bracteata (Plant) Rel Props:Reference: - 4. Outgoing r'ship
FOUND_INto/from Alpinia Calcarata (Plant) Rel Props:Reference: - 5. Outgoing r'ship
FOUND_INto/from Alpinia Chinensis (Plant) Rel Props:Reference: - 6. Outgoing r'ship
FOUND_INto/from Alpinia Flabellata (Plant) Rel Props:Reference: - 7. Outgoing r'ship
FOUND_INto/from Alpinia Formosana (Plant) Rel Props:Reference: - 8. Outgoing r'ship
FOUND_INto/from Alpinia Galanga (Plant) Rel Props:Reference: - 9. Outgoing r'ship
FOUND_INto/from Alpinia Hainanensis (Plant) Rel Props:Reference: - 10. Outgoing r'ship
FOUND_INto/from Alpinia Japonica (Plant) Rel Props:Reference: - 11. Outgoing r'ship
FOUND_INto/from Alpinia Malaccensis (Plant) Rel Props:Reference: - 12. Outgoing r'ship
FOUND_INto/from Alpinia Nigra (Plant) Rel Props:Reference: - 13. Outgoing r'ship
FOUND_INto/from Alpinia Nutans (Plant) Rel Props:Reference: - 14. Outgoing r'ship
FOUND_INto/from Alpinia Officinarum (Plant) Rel Props:Reference: - 15. Outgoing r'ship
FOUND_INto/from Alpinia Oxyphylla (Plant) Rel Props:Reference: - 16. Outgoing r'ship
FOUND_INto/from Alpinia Pinnanensis (Plant) Rel Props:Reference: - 17. Outgoing r'ship
FOUND_INto/from Alpinia Zerumbet (Plant) Rel Props:Reference: - 18. Outgoing r'ship
FOUND_INto/from Renealmia Alpinia (Plant) Rel Props:Reference: