Isoliquiritin
PubChem CID: 5318591
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| Compound Synonyms | Isoliquiritin, 5041-81-6, Isoliquiritoside, 7014-39-3, UNII-2Y348H1V4W, CHEBI:80839, 2Y348H1V4W, Neoisoliquiritigenin, (E)-1-(2,4-dihydroxyphenyl)-3-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-en-1-one, 4-beta-D-glucopyranosyloxy-2',4'-dihydroxy-trans-chalcone, 2-Propen-1-one, 1-(2,4-dihydroxyphenyl)-3-(4-(beta-D-glucopyranosyloxy)phenyl)-, (2E)-, 4-[(1E)-3-(2,4-dihydroxyphenyl)-3-oxoprop-1-en-1-yl]phenyl beta-D-glucopyranoside, Isoliquiritin?, 4-((1E)-3-(2,4-dihydroxyphenyl)-3-oxoprop-1-en-1-yl)phenyl beta-D-glucopyranoside, 2-PROPEN-1-ONE, 1-(2,4-DIHYDROXYPHENYL)-3-(4-(.BETA.-D-GLUCOPYRANOSYLOXY)PHENYL)-, (2E)-, 2-Propen-1-one, 1-(2,4-dihydroxyphenyl)-3-[4-(.beta.-D-glucopyranosyloxy)phenyl]-, (2E)-, MFCD00272145, SCHEMBL676338, CHEMBL599763, MEGxp0_001945, SCHEMBL25189174, YNWXJFQOCHMPCK-LXGDFETPSA-N, DTXSID901317746, HY-N0765, BDBM50362885, LMPK12120021, s9293, AKOS015897131, CCG-268868, FN42767, FN74246, AC-34973, AS-56442, DA-64547, CS-0009792, I1144, C16978, Q27151336, (E)-1-(2,4-dihydroxyphenyl)-3-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxyphenyl]prop-2-en-1-one |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 157.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC(CCC1CCC(CC2CCCCC2)CC1)C1CCCCC1 |
| Np Classifier Class | Chalcones |
| Deep Smiles | OC[C@H]O[C@@H]Occcccc6))/C=C/C=O)cccccc6O)))O)))))))))))))[C@@H][C@H][C@@H]6O))O))O |
| Heavy Atom Count | 30.0 |
| Classyfire Class | Flavonoids |
| Scaffold Graph Node Level | OC(CCC1CCC(OC2CCCCO2)CC1)C1CCCCC1 |
| Classyfire Subclass | Flavonoid glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 589.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Uniprot Id | P15121, P18031, P27487 |
| Iupac Name | (E)-1-(2,4-dihydroxyphenyl)-3-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-en-1-one |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Target Id | NPT41, NPT1592 |
| Xlogp | 1.7 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C21H22O9 |
| Scaffold Graph Node Bond Level | O=C(C=Cc1ccc(OC2CCCCO2)cc1)c1ccccc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YNWXJFQOCHMPCK-LXGDFETPSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.2857142857142857 |
| Logs | -4.13 |
| Rotatable Bond Count | 6.0 |
| Logd | 0.774 |
| Synonyms | isoliquiritin, liquiritin, iso |
| Esol Class | Soluble |
| Functional Groups | CO, c/C=C/C(c)=O, cO, cO[C@@H](C)OC |
| Compound Name | Isoliquiritin |
| 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 | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Esol | -3.0144676 |
| Inchi | InChI=1S/C21H22O9/c22-10-17-18(26)19(27)20(28)21(30-17)29-13-5-1-11(2-6-13)3-8-15(24)14-7-4-12(23)9-16(14)25/h1-9,17-23,25-28H,10H2/b8-3+/t17-,18-,19+,20-,21-/m1/s1 |
| Smiles | C1=CC(=CC=C1/C=C/C(=O)C2=C(C=C(C=C2)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O |
| Nring | 3.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | False |
| Np Classifier Superclass | Flavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Aralia Subcapitata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Cicer Arietinum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Dalbergia Sericea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Aspera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Glabra (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Inflata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Kansuensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Uralensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Yunnanensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Mitracarpus Scaber (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Onobrychis Viciifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 12. Outgoing r'ship
FOUND_INto/from Portulaca Oleracea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 13. Outgoing r'ship
FOUND_INto/from Robinia Pseudoacacia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 14. Outgoing r'ship
FOUND_INto/from Sigesbeckia Glabrescens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 15. Outgoing r'ship
FOUND_INto/from Sigesbeckia Pubescens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 16. Outgoing r'ship
FOUND_INto/from Sophora Tomentosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all