Licobichalcone
PubChem CID: 11827914
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| Compound Synonyms | Licobichalcone, [(1S,2S)-1-(3,4-dihydroxy-2-methoxyphenyl)-6,7-dihydroxy-3-(4-hydroxybenzoyl)-8-methoxy-1,2-dihydronaphthalen-2-yl]-(4-hydroxyphenyl)methanone |
|---|---|
| Topological Polar Surface Area | 174.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 42.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 984.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Uniprot Id | P18031 |
| Iupac Name | [(1S,2S)-1-(3,4-dihydroxy-2-methoxyphenyl)-6,7-dihydroxy-3-(4-hydroxybenzoyl)-8-methoxy-1,2-dihydronaphthalen-2-yl]-(4-hydroxyphenyl)methanone |
| Prediction Hob | 0.0 |
| Target Id | NPT178 |
| Xlogp | 4.4 |
| Molecular Formula | C32H26O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WJSPTHUPUYBNNI-IZZNHLLZSA-N |
| Fcsp3 | 0.125 |
| Logs | -5.346 |
| Rotatable Bond Count | 7.0 |
| Logd | 2.509 |
| Compound Name | Licobichalcone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 570.153 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 570.153 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 570.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.097667142857144 |
| Inchi | InChI=1S/C32H26O10/c1-41-31-20(11-12-22(35)29(31)39)25-24-17(14-23(36)30(40)32(24)42-2)13-21(27(37)15-3-7-18(33)8-4-15)26(25)28(38)16-5-9-19(34)10-6-16/h3-14,25-26,33-36,39-40H,1-2H3/t25-,26+/m0/s1 |
| Smiles | COC1=C(C=CC(=C1O)O)[C@@H]2[C@@H](C(=CC3=CC(=C(C(=C23)OC)O)O)C(=O)C4=CC=C(C=C4)O)C(=O)C5=CC=C(C=C5)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Uralensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Mitracarpus Scaber (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all