Licochalcone A
PubChem CID: 5318998
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| Compound Synonyms | licochalcone a, 58749-22-7, Licochalcone-A, (E)-3-[4-hydroxy-2-methoxy-5-(2-methylbut-3-en-2-yl)phenyl]-1-(4-hydroxyphenyl)prop-2-en-1-one, (E)-3-(4-hydroxy-2-methoxy-5-(2-methylbut-3-en-2-yl)phenyl)-1-(4-hydroxyphenyl)prop-2-en-1-one, JTV5467968, LICOCHALCONE A [MI], CHEMBL139702, LICOCHALCONE A [WHO-DD], DTXSID10904181, 3-Dimethylallyl-4,4'-dihydroxy-6-methoxychalcone, 2-Propen-1-one, 3-(5-(1,1-dimethyl-2-propenyl)-4-hydroxy-2-methoxyphenyl)-1-(4-hydroxyphenyl)-, (E)-, (2E)-3-(5-(1,1-dimethyl-2-propenyl)-4-hydroxy-2-methoxyphenyl)-1-(4-hydroxyphenyl)-2-propen-1-one, (2E)-3-[4-hydroxy-2-methoxy-5-(2-methylbut-3-en-2-yl)phenyl]-1-(4-hydroxyphenyl)prop-2-en-1-one, 2-Propen-1-one,3-[5-(1,1-dimethyl-2-propenyl)-4-hydroxy-2-methoxyphenyl]-1-(4-hydroxyphenyl)-, (2E)-, LicochalconeA, 2-PROPEN-1-ONE, 3-(5-(1,1-DIMETHYL-2-PROPENYL)-4-HYDROXY-2-METHOXYPHENYL)-1-(4-HYDROXYPHENYL)-, (2E)-, LICOAGROCHACONE A, Chalcone base + 2O, 1MeO, 1Prenyl or Licochalcone A (Not validated), UNII-JTV5467968, (2E)-3-(4-hydroxy-2-methoxy-5-(2-methylbut-3-en-2-yl)phenyl)-1-(4-hydroxyphenyl)prop-2-en-1-one, MFCD01417903, Licochalcone A (Standard), SCHEMBL114042, HY-N0372R, CHEBI:125689, CHEBI:174541, KAZSKMJFUPEHHW-DHZHZOJOSA-N, DTXCID901332429, GLXC-10036, BCP08941, EX-A1193, HY-N0372, BDBM50068270, HSCI1_000078, LMPK12120424, s7828, AKOS026673964, CCG-208030, CS-5603, FL46247, Licochalcone A, >=96.0% (HPLC), (E)-3-[5-(1,1-dimethylallyl)-4-hydroxy-2-methoxy-phenyl]-1-(4-hydroxyphenyl)prop-2-en-1-one, AC-34241, AS-74730, DA-54910, L0261, AN-706/21186037, Q1644097, BRD-K26011976-001-01-0, BRD-K99667445-001-01-4, (E)-3-[5-(1,1-Dimethyl-allyl)-4-hydroxy-2-methoxy-phenyl]-1-(4-hydroxy-phenyl)-propenone, 3-[5-((E)-1,1-Dimethyl-allyl)-4-hydroxy-2-methoxy-phenyl]-1-(4-hydroxy-phenyl)-propenone, 2-Propen-1-one, 3-[5-(1,1-dimethyl-2-propenyl)-4-hydroxy-2-methoxyphenyl]-1-(4-hydroxyphenyl)- (E)-, 3-(4-hydroxy-2-methoxy-5-(2-methylbut-3-en-2-yl)phenyl)-1-(4-hydroxyphenyl)prop-2-en-1-one, 635-678-2, 87080-27-1, E)-3-[5-(1,1-Dimethyl-2-propenyl)-4-hydroxy-2-methoxyphenyl]-1-(4-hydroxyphenyl)-2-propen-1-one |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 66.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC(CCC1CCCCC1)C1CCCCC1 |
| Np Classifier Class | Chalcones |
| Deep Smiles | C=CCccc/C=C/C=O)cccccc6))O))))))))ccc6O)))OC))))))C)C |
| Heavy Atom Count | 25.0 |
| Classyfire Class | Linear 1,3-diarylpropanoids |
| Scaffold Graph Node Level | OC(CCC1CCCCC1)C1CCCCC1 |
| Classyfire Subclass | Chalcones and dihydrochalcones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 488.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | n.a., P18031, B4URF0, P10481, Q16236, P14679, P12821, O75874, P22309, Q8WTS6, P08183, P33527, Q9UNQ0 |
| Iupac Name | (E)-3-[4-hydroxy-2-methoxy-5-(2-methylbut-3-en-2-yl)phenyl]-1-(4-hydroxyphenyl)prop-2-en-1-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Target Id | NPT178, NPT861, NPT901, NPT668, NPT1594, NPT1422 |
| Xlogp | 4.9 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C21H22O4 |
| Scaffold Graph Node Bond Level | O=C(C=Cc1ccccc1)c1ccccc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KAZSKMJFUPEHHW-DHZHZOJOSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.1904761904761904 |
| Logs | -4.19 |
| Rotatable Bond Count | 6.0 |
| Logd | 3.726 |
| Synonyms | licochalcone a |
| Esol Class | Moderately soluble |
| Functional Groups | C=CC, c/C=C/C(c)=O, cO, cOC |
| Compound Name | Licochalcone A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 338.152 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 338.152 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 338.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Esol | -4.984298600000001 |
| Inchi | InChI=1S/C21H22O4/c1-5-21(2,3)17-12-15(20(25-4)13-19(17)24)8-11-18(23)14-6-9-16(22)10-7-14/h5-13,22,24H,1H2,2-4H3/b11-8+ |
| Smiles | CC(C)(C=C)C1=C(C=C(C(=C1)/C=C/C(=O)C2=CC=C(C=C2)O)OC)O |
| Nring | 2.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Np Classifier Superclass | Flavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Glabra (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Inflata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Kansuensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Uralensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Mitracarpus Scaber (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Pogostemon Cablin (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all