Liquiritin
PubChem CID: 503737
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| Compound Synonyms | Liquiritin, 551-15-5, Liquiritoside, Likviritin, 7-Hydroxyflavanone 4'-O-glucoside, CHEBI:80845, UNII-T0O79T74CD, T0O79T74CD, 4',7-Dihydroxyflavanone 4'-(beta-D-glucopyranoside), Liquiritigenin-4'-beta-glucoside, DTXSID40203619, 4',7-Dihydroxyflavanone 4'-(beta-D-glucoside), liquiritigenin-4'-beta-D-glucoside, 4'-O-beta-D-glucopyranosyl-7-hydroxyflavan-4-one, 4H-1-Benzopyran-4-one,2-[4-(b-D-glucopyranosyloxy)phenyl]-2,3-dihydro-7-hydroxy-, (2S)-, 7-hydroxyflavanone 4'-O-beta-D-glucoside, liquiritigenin 4'-O-beta-D-glucopyranoside, (S)-2-(4-(beta-D-Glucopyranosyloxy)phenyl)-2,3-dihydro-7-hydroxy-4H-1-benzopyran-4-one, (2S)-7-hydroxy-2-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxyphenyl]chroman-4-one, Likviriton, 4H-1-Benzopyran-4-one, 2-(4-(beta-D-glucopyranosyloxy)phenyl)-2,3-dihydro-7-hydroxy-, (S)-, 4-((2S)-7-hydroxy-4-oxo-3,4-dihydro-2H-1-benzopyran-2-yl)phenyl beta-D-glucopyranoside, 4-[(2S)-7-hydroxy-4-oxo-3,4-dihydro-2H-1-benzopyran-2-yl]phenyl beta-D-glucopyranoside, MFCD00210526, (2S)-7-hydroxy-2-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-2,3-dihydrochromen-4-one, MLS000575018, Liquiritigenin-4'-O-glucoside, CHEMBL511995, SCHEMBL26113334, DTXCID20126110, GLXC-13392, HMS2214B11, HY-N0376, BDBM50479044, s3930, AKOS015897117, CCG-268869, ML08128, 1ST40205, 4H-1-benzopyran-4-one, 2-(4-(beta-D-glucopyranosyloxy)phenyl)-2,3-dihydro-7-hydroxy-, (2S)-, AC-34230, AS-74201, SMR000232362, CS-0008920, L0269, C16989, LIQUIRITIGENIN 4'-beta-D-GLUCOPYRANOSIDE, LIQUIRITIGENIN 4'-.BETA.-D-GLUCOPYRANOSIDE, Q3242316, 4',7-Dihydroxyflavanone-4'-(b-D-glucopyranoside), Likviritin, Liquiritoside, (2S)-7-hydroxy-2-(4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-3,4-dihydro-2H-1-benzopyran-4-one, (S)-7-hydroxy-2-(4-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yloxy)phenyl)chroman-4-one, (S)-7-Hydroxy-2-[4-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-hydroxymethyl-tetrahydro-pyran-2-yloxy)-phenyl]-chroman-4-one, 4H-1-BENZOPYRAN-4-ONE, 2-(4-(.BETA.-D-GLUCOPYRANOSYLOXY)PHENYL)-2,3-DIHYDRO-7-HYDROXY-, (2S)-, 4H-1-Benzopyran-4-one, 2-[4-(?-D-glucopyranosyloxy)phenyl]-2,3-dihydro-7-hydroxy-, (2S)- |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 146.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC(C2CCC(CC3CCCCC3)CC2)CC2CCCCC12 |
| Np Classifier Class | Flavanones |
| Deep Smiles | OC[C@H]O[C@@H]Occcccc6))[C@@H]CC=O)ccO6)cccc6))O)))))))))))))[C@@H][C@H][C@@H]6O))O))O |
| Heavy Atom Count | 30.0 |
| Classyfire Class | Flavonoids |
| Scaffold Graph Node Level | OC1CC(C2CCC(OC3CCCCO3)CC2)OC2CCCCC12 |
| Classyfire Subclass | Flavonoid glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 593.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Uniprot Id | P80457, B4URF0, P02791, P00811, P07550, P04637, Q9UIF8, Q96QE3, Q9UNA4, P07237, O75496, P18031, Q9NR56 |
| Iupac Name | (2S)-7-hydroxy-2-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-2,3-dihydrochromen-4-one |
| Prediction Hob | 1.0 |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Target Id | NPT1356 |
| Xlogp | 0.4 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C21H22O9 |
| Scaffold Graph Node Bond Level | O=C1CC(c2ccc(OC3CCCCO3)cc2)Oc2ccccc21 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DEMKZLAVQYISIA-ZRWXNEIDSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.3809523809523809 |
| Logs | -4.42 |
| Rotatable Bond Count | 4.0 |
| Logd | 0.82 |
| Synonyms | liquiritin, liquiritoside |
| Esol Class | Soluble |
| Functional Groups | CO, cC(C)=O, cO, cOC, cO[C@@H](C)OC |
| Compound Name | Liquiritin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 418.126 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 418.126 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 418.4 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -2.7117676000000004 |
| Inchi | InChI=1S/C21H22O9/c22-9-17-18(25)19(26)20(27)21(30-17)28-12-4-1-10(2-5-12)15-8-14(24)13-6-3-11(23)7-16(13)29-15/h1-7,15,17-23,25-27H,8-9H2/t15-,17+,18+,19-,20+,21+/m0/s1 |
| Smiles | C1[C@H](OC2=C(C1=O)C=CC(=C2)O)C3=CC=C(C=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O |
| Nring | 4.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Flavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Arctium Lappa (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/17518050 - 2. Outgoing r'ship
FOUND_INto/from Ginkgo Biloba (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Glabra (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Inflata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Uralensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Lonicera Japonica (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/17518050 - 7. Outgoing r'ship
FOUND_INto/from Mitracarpus Scaber (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Portulaca Oleracea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Pyrrosia Lingua (Plant) Rel Props:Reference:ISBN:9788185042145 - 10. Outgoing r'ship
FOUND_INto/from Sigesbeckia Glabrescens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Sigesbeckia Pubescens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all