Lucenin-2
PubChem CID: 442615
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| Compound Synonyms | Lucenin-2, 29428-58-8, Luteolin 6,8-di-C-glucoside, Lucenin II, 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6,8-bis[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one, CHEBI:6553, DTXSID00331881, 2-(3,4-dihydroxyphenyl)-6,8-bis(beta-D-glucopyranosyl)-5,7-dihydroxy-4H-chromen-4-one, 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6,8-bis((2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)chromen-4-one, E64F9FNT3A, 6,8-Di-C-beta-glucosylluteolin, DTXCID50282975, HY-N10409, AKOS040735125, DA-65095, FL157201, CS-0527744, Q27107237, 2-(3,4-Dihydroxyphenyl)-6,8-di-beta-D-glucopyranosyl-5,7-dihydroxy-4H-1-benzopyran-4-one, 2-(3,4-BIS(OXIDANYL)PHENYL)-6,8-BIS((2R,3S,4S,5S,6S)-6-(HYDROXYMETHYL)-3,4,5-TRIS(OXIDANYL)OXAN-2-YL)-5,7-BIS(OXIDANYL)CHROMEN-4-ONE, 4H-1-Benzopyran-4-one, 2-(3,4-dihydroxyphenyl)-6,8-di-beta-D-glucopyranosyl-5,7-dihydroxy- |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 288.0 |
| Hydrogen Bond Donor Count | 12.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC(C2CCCCC2)CC2C1CC(C1CCCCC1)CC2C1CCCCC1 |
| Np Classifier Class | Flavones |
| Deep Smiles | OC[C@H]O[C@H][C@@H][C@@H][C@@H]6O))O))O))ccO)c[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))ccc6occc6=O)))cccccc6)O))O)))))))))O |
| Heavy Atom Count | 43.0 |
| Classyfire Class | Flavonoids |
| Scaffold Graph Node Level | OC1CC(C2CCCCC2)OC2C1CC(C1CCCCO1)CC2C1CCCCO1 |
| Classyfire Subclass | Flavonoid glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1030.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6,8-bis[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | -2.6 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C27H30O16 |
| Scaffold Graph Node Bond Level | O=c1cc(-c2ccccc2)oc2c(C3CCCCO3)cc(C3CCCCO3)cc12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZLPSOQFIIQIIAX-VQVVXJKKSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.4444444444444444 |
| Logs | -1.476 |
| Rotatable Bond Count | 5.0 |
| Logd | -0.61 |
| Synonyms | lucenin 2, lucenin-2, luteolin-6,8-c-diglucoside |
| Esol Class | Very soluble |
| Functional Groups | CO, COC, c=O, cO, coc |
| Compound Name | Lucenin-2 |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 610.153 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 610.153 |
| Hydrogen Bond Acceptor Count | 16.0 |
| Molecular Weight | 610.5 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Esol | -1.4285790372093052 |
| Inchi | InChI=1S/C27H30O16/c28-5-12-17(33)21(37)23(39)26(42-12)15-19(35)14-10(32)4-11(7-1-2-8(30)9(31)3-7)41-25(14)16(20(15)36)27-24(40)22(38)18(34)13(6-29)43-27/h1-4,12-13,17-18,21-24,26-31,33-40H,5-6H2/t12-,13-,17-,18-,21+,22+,23-,24-,26+,27+/m1/s1 |
| Smiles | C1=CC(=C(C=C1C2=CC(=O)C3=C(C(=C(C(=C3O2)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)O |
| Nring | 5.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Flavonoids |
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