114776 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 8 8 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 10 10 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 20 21 21 22 22 24 25 25 26 27 27 28 28 29 29 30 31 31 14 16 12 40 13 41 15 42 18 44 19 45 20 46 23 25 24 30 51 32 52 13 14 33 15 34 17 35 16 36 18 37 19 20 38 39 21 22 23 24 23 43 26 26 27 47 28 29 30 48 31 49 32 32 50 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 2 1 1 1 1 2 1 1 2 1 1 1 2 1 2 1 1 12 2 14 13 33 2 1 13 3 15 12 34 2 1 14 1 17 12 35 2 1 15 4 13 16 36 1 1 16 1 15 18 37 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 5.135 6.8671 5.135 3.403 2.5369 7.7331 6.001 9.4931 9.4815 12.1196 13.8555 6.001 5.135 6.001 4.269 4.269 6.8671 3.403 7.7331 6.8671 8.5991 7.7331 8.5991 9.4931 10.3991 10.3991 11.2632 11.2594 12.1312 12.1235 12.9953 12.9914 6.538 5.672 6.001 4.269 4.269 3.0044 3.8015 6.8671 4.5981 3.403 7.7331 2 8.27 6.001 10.9349 10.7212 12.1336 13.5334 12.6553 14.3936 0.5148 2.5148 3.5148 2.5148 1.0148 2.0148 -0.9852 -1.0199 2.0494 -3.5127 -2.5194 2.0148 2.5148 1.0148 2.0148 1.0148 0.5148 0.5148 1.0148 -0.4852 0.5148 -0.9852 -0.4852 1.0494 -0.506 0.5356 -1.0094 -2.0094 -0.5127 -2.5127 -1.0161 -2.016 1.7048 2.8248 0.1648 2.6348 0.3948 0.0398 0.0398 3.1348 3.8248 3.1348 -1.6052 0.7048 2.3248 -1.6052 0.8477 -2.3173 0.1073 -0.7081 -3.8248 -2.2115 8 8 5 6 5 5 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 12 13 14 15 16 17 17 19 20 21 21 22 24 25 27 27 28 29 30 31 23 25 2 3 35 4 18 19 20 21 22 23 24 23 26 26 28 29 30 31 32 32 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 729 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 11 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 8 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E0783C00000000000000000000000000000000000000346081000000000000814000001A00000800000C14A098023006800006008802A05200000208002420000888010688C80D373686351A827961A5E0150BB907C8ECFCCE20000308000840004000061000108000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]chromen-4-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]-1-benzopyran-4-one IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-[(2<I>S</I>,3<I>R</I>,4<I>R</I>,5<I>S</I>,6<I>R</I>)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[3,4-bis(oxidanyl)phenyl]-6-[(2S,3R,4R,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]-5,7-bis(oxidanyl)chromen-4-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]chromone InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C21H20O11/c22-6-14-17(27)19(29)20(30)21(32-14)16-11(26)5-13-15(18(16)28)10(25)4-12(31-13)7-1-2-8(23)9(24)3-7/h1-5,14,17,19-24,26-30H,6H2/t14-,17-,19+,20-,21+/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 ODBRNZZJSYPIDI-VJXVFPJBSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 -0.2 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 448.10056145 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C21H20O11 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 448.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC(=C(C=C1C2=CC(=O)C3=C(O2)C=C(C(=C3O)C4C(C(C(C(O4)CO)O)O)O)O)O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC(=C(C=C1C2=CC(=O)C3=C(O2)C=C(C(=C3O)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 197 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 448.10056145 32 5 5 0 0 0 0 0 1 -1