70182839 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 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 8 8 8 8 8 8 8 8 8 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 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 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 9 10 10 11 11 12 13 13 14 14 15 15 16 16 17 17 18 18 19 20 20 21 21 21 22 22 23 23 24 24 25 25 25 26 27 27 28 28 29 30 30 31 31 32 32 32 33 33 34 35 36 36 37 37 38 39 40 40 41 41 42 42 43 43 45 46 46 48 48 48 49 50 50 51 52 53 53 54 55 55 56 57 58 58 59 59 60 60 61 61 62 21 29 26 30 26 31 22 78 23 79 29 33 24 80 25 81 27 82 28 83 34 38 35 39 89 44 90 45 91 47 92 49 50 52 101 51 56 102 22 30 63 23 64 24 65 29 66 26 27 67 68 28 69 31 70 71 72 73 32 74 75 76 77 34 35 37 36 38 39 41 42 40 43 44 84 45 85 46 86 44 87 47 47 88 49 51 52 55 53 54 54 57 58 59 93 56 94 57 95 60 96 61 97 62 98 62 99 100 1 1 1 1 1 1 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 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 2 1 2 1 1 1 1 1 2 1 2 1 2 1 1 1 1 2 2 1 2 1 1 2 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 21 1 22 30 63 1 1 22 4 23 21 64 2 1 23 5 22 24 65 1 1 24 7 29 23 66 2 1 25 8 26 27 67 1 1 26 2 25 3 68 2 1 27 9 25 28 69 1 1 28 10 31 27 70 2 1 29 1 6 24 71 1 1 31 3 32 28 74 2 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 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 4.9343 4.0682 2.3362 5.8003 7.5324 5.8003 7.5324 4.0682 2.3362 0.6042 4.0682 4.0682 2.3199 0.5381 6.6663 8.3984 4.5013 2.7529 4.5013 0.9711 4.9343 5.8003 6.6663 6.6663 3.2022 3.2022 2.3362 1.4702 5.8003 4.0682 1.4702 0.6042 4.9343 4.9343 4.0682 3.2022 5.8003 3.2022 2.3083 2.3083 5.8003 6.6663 1.4022 1.4022 6.6663 7.5324 7.5324 3.6352 3.6352 5.3673 4.5013 2.7413 6.2333 5.3673 2.7413 1.8352 1.8352 7.0993 6.2333 7.9654 7.0993 7.9654 4.3973 6.3372 7.2033 7.2033 3.2022 3.2022 1.7993 0.9332 6.3372 3.8562 3.4577 1.4702 0.9142 0.0672 0.2942 6.3372 8.0693 7.5324 4.6052 1.7993 0.0672 2.3154 5.2634 6.6663 0.8665 8.0693 1.7865 0 6.1294 8.9353 5.9042 2.7485 1.2995 7.0993 5.6964 8.5023 7.0993 8.5023 2.2196 0.433 5.81 3.31 3.31 3.31 4.31 7.31 6.31 1.31 0.31 1.31 9.31 6.31 6.2754 9.3342 11.81 10.81 16.2522 19.2868 19.2522 16.2281 4.81 4.31 4.81 5.81 1.81 2.81 1.31 1.81 6.31 4.31 2.81 3.31 7.81 8.81 7.31 7.81 9.31 8.81 7.2753 9.3447 10.31 8.81 7.7892 8.8308 10.81 9.31 10.31 17.7522 16.7522 16.7522 18.2522 18.2869 16.2522 17.7522 16.2176 16.7314 17.7731 16.7522 15.2522 16.2522 14.7522 15.2522 5.12 4 5.12 5.5 1.19 3.43 1 2.12 6.62 4.8926 4.2023 3.43 3.8469 3.62 2.7731 3 4.62 6.93 1.62 0 1.62 9.9646 10.62 8.19 7.4771 9 5.9592 9.0262 12.12 10.5 18.0622 15.5976 18.0851 17.3722 14.9422 16.5622 14.1322 14.9422 19.603 16.536 8 8 8 8 5 6 5 6 6 5 6 5 5 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 11 11 17 17 21 22 23 24 25 26 27 28 29 31 33 33 35 36 36 37 37 38 39 40 41 42 43 45 46 48 48 48 49 50 51 52 53 53 55 56 58 59 60 61 34 38 49 50 30 4 5 7 8 2 9 10 6 32 34 35 36 38 39 41 42 40 43 44 45 46 44 47 47 49 51 52 55 54 54 57 58 59 56 57 60 61 62 62 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1410 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 20 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 12 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07C3E000000000000000000000000000000000000003468C1820000000000815400001A00000800000C14B09803320E800006008802A05200020208002420000888014688C81D373686351EA27961A5E0150FB907C8ECBCCE20000108000840004000021000108000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5,7-dihydroxy-2-phenyl-chromen-4-one;2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl]oxy-chromen-4-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5,7-dihydroxy-2-phenyl-1-benzopyran-4-one;2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-2-oxanyl]oxymethyl]-2-oxanyl]oxy]-1-benzopyran-4-one IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5,7-dihydroxy-2-phenylchromen-4-one;2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2<I>S</I>,3<I>R</I>,4<I>S</I>,5<I>S</I>,6<I>R</I>)-3,4,5-trihydroxy-6-[[(2<I>R</I>,3<I>R</I>,4<I>R</I>,5<I>R</I>,6<I>S</I>)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5,7-dihydroxy-2-phenylchromen-4-one;2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5,7-bis(oxidanyl)-2-phenyl-chromen-4-one;2-[3,4-bis(oxidanyl)phenyl]-3-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5R,6S)-6-methyl-3,4,5-tris(oxidanyl)oxan-2-yl]oxymethyl]-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-5,7-bis(oxidanyl)chromen-4-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5,7-dihydroxy-2-phenyl-chromone;2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl]oxy-chromone InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C27H30O16.C15H10O4/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9;16-10-6-11(17)15-12(18)8-13(19-14(15)7-10)9-4-2-1-3-5-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3;1-8,16-17H/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-;/m0./s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 QYXWIXOSVIEDIK-ZAAWVBGYSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 864.21129366 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C42H40O20 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 864.8 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O.C1=CC=C(C=C1)C2=CC(=O)C3=C(C=C(C=C3O2)O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O.C1=CC=C(C=C1)C2=CC(=O)C3=C(C=C(C=C3O2)O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 332 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 864.21129366 62 10 10 0 0 0 0 0 2 -1