Glucoliquiritin
PubChem CID: 46869260
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| Compound Synonyms | Glucoliquiritin, 93446-18-5, (2S)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-2,3-dihydrochromen-4-one, 4H-1-Benzopyran-4-one, 7-(beta-D-glucopyranosyloxy)-2-[4-(beta-D-glucopyranosyloxy)phenyl]-2,3-dihydro-, (2S)-, CHEBI:191500, DTXSID201305124, Liquiritigenin 7,4a(2)-diglucoside, AKOS040761789, FS-8149, CS-0149115, (2S)-7-{[(2S,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)OXAN-2-YL]OXY}-2-(4-{[(2S,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)OXAN-2-YL]OXY}PHENYL)-2,3-DIHYDRO-1-BENZOPYRAN-4-ONE |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 225.0 |
| Hydrogen Bond Donor Count | 8.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC(C2CCC(CC3CCCCC3)CC2)CC2CC(CC3CCCCC3)CCC12 |
| Np Classifier Class | Flavanones |
| Deep Smiles | OC[C@H]O[C@@H]Occcccc6))[C@@H]CC=O)ccO6)cccc6))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O))))))))))))))))))[C@H][C@H][C@@H]6O))O))O |
| Heavy Atom Count | 41.0 |
| Classyfire Class | Flavonoids |
| Scaffold Graph Node Level | OC1CC(C2CCC(OC3CCCCO3)CC2)OC2CC(OC3CCCCO3)CCC12 |
| Classyfire Subclass | Flavonoid glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 869.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | (2S)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-2,3-dihydrochromen-4-one |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | -1.4 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C27H32O14 |
| Scaffold Graph Node Bond Level | O=C1CC(c2ccc(OC3CCCCO3)cc2)Oc2cc(OC3CCCCO3)ccc21 |
| Inchi Key | UCUBMAVPVJYHIR-OVGRPOLTSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 7.0 |
| Synonyms | glucoliquiritin |
| Esol Class | Soluble |
| Functional Groups | CO, cC(C)=O, cOC, cO[C@@H](C)OC |
| Compound Name | Glucoliquiritin |
| Exact Mass | 580.179 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 580.179 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 580.5 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C27H32O14/c28-9-18-20(31)22(33)24(35)26(40-18)37-12-3-1-11(2-4-12)16-8-15(30)14-6-5-13(7-17(14)39-16)38-27-25(36)23(34)21(32)19(10-29)41-27/h1-7,16,18-29,31-36H,8-10H2/t16-,18+,19+,20+,21+,22-,23-,24+,25+,26+,27+/m0/s1 |
| Smiles | C1[C@H](OC2=C(C1=O)C=CC(=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C4=CC=C(C=C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O |
| 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 Glycyrrhiza Glabra (Plant) Rel Props:Reference:ISBN:9788172363178