70146916 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 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 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 9 9 10 10 11 11 12 13 13 14 14 15 15 15 16 16 17 17 18 18 19 20 20 21 21 22 22 23 23 24 25 25 26 27 28 28 29 30 30 31 31 32 32 33 33 33 34 34 35 35 36 36 36 37 40 40 41 42 43 43 44 44 46 46 47 47 48 48 49 49 17 19 15 58 16 59 19 21 18 60 20 61 24 29 27 37 42 39 77 41 78 38 45 79 50 80 16 17 51 18 52 20 53 19 54 55 56 57 22 23 24 62 26 63 25 26 27 64 28 29 30 65 31 32 34 66 35 67 37 38 41 39 68 39 69 38 40 42 43 46 47 44 70 45 71 45 72 48 73 49 74 50 75 50 76 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 2 1 1 2 1 1 1 2 1 1 1 2 2 1 1 1 1 1 2 2 2 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 15 2 16 17 51 1 1 16 3 15 18 52 1 1 17 1 15 20 53 1 1 18 5 19 16 54 2 1 19 1 4 18 55 3 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 13.5473 11.8153 13.5473 15.2794 15.2794 10.9493 17.0354 14.4431 3.5301 16.1905 1.7817 3.5301 0 7.8602 12.6813 13.5473 12.6813 14.4134 14.4134 11.8153 15.2794 16.1795 14.3793 16.1674 15.3033 14.3914 15.3072 16.1751 17.0392 16.179 15.3149 17.0469 2.6641 15.3187 17.0508 4.3961 2.6641 3.5301 16.1867 5.2622 1.7702 4.3961 1.7702 0.8641 0.8641 6.1282 5.2622 6.9942 6.1282 6.9942 12.6813 13.0104 12.6813 14.4134 14.9503 12.2138 11.4168 11.8153 13.0104 15.2794 10.4123 16.7188 13.84 13.8593 17.5773 14.7768 17.5827 14.783 17.5889 4.9331 1.7773 0.3284 6.1282 4.7252 7.5312 6.1282 16.7287 1.2484 0.0024 8.3972 3.31 1.31 0.31 3.31 1.31 2.81 6.3725 7.8825 4.3592 11.8758 7.3938 7.3592 4.335 7.8592 1.81 1.31 2.81 1.81 2.81 3.31 4.31 4.8343 4.8343 5.8758 6.3792 5.8758 7.3792 7.8758 7.3725 8.8758 9.3792 9.3725 5.8592 10.3792 10.3725 5.8592 4.8592 6.3592 10.8758 6.3592 6.3938 4.8592 4.3245 5.88 4.8384 5.8592 7.3592 6.3592 7.8592 7.3592 1.19 1 3.43 1.19 2.5 3.785 3.785 0.69 0 0.69 3.12 4.5284 4.5284 6.1941 7.6804 9.0712 9.0604 10.6912 10.6804 4.5492 3.7046 6.1921 5.2392 7.6692 6.0492 8.4792 12.1837 7.71 3.715 7.5492 8 8 8 8 6 5 5 6 3 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 7 7 9 9 15 16 17 18 19 21 21 22 23 24 25 25 27 28 30 30 31 32 33 33 33 34 35 36 36 37 40 40 41 43 44 46 47 48 49 24 29 37 42 2 3 20 5 4 22 23 24 26 25 26 27 28 29 31 32 34 35 37 38 41 39 39 38 42 43 46 47 44 45 45 48 49 50 50 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1050 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 14 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 8 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07C3C000000000000000000000000000000000000003460C1820000000000815400001A00000800000C14B09803300E800006008802A05200000208002420000888010608C81D373686351AA27960A5E0150FB987C8ECFCCE20000008000800004000001000100000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5,7-dihydroxy-3-(4-hydroxyphenyl)chromen-4-one;3-(4-hydroxyphenyl)-7-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)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-3-(4-hydroxyphenyl)-1-benzopyran-4-one;3-(4-hydroxyphenyl)-7-[[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-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-3-(4-hydroxyphenyl)chromen-4-one;3-(4-hydroxyphenyl)-7-[(3<I>R</I>,4<I>S</I>,5<I>S</I>,6<I>R</I>)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5,7-dihydroxy-3-(4-hydroxyphenyl)chromen-4-one;3-(4-hydroxyphenyl)-7-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 7-[(3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-3-(4-hydroxyphenyl)chromen-4-one;3-(4-hydroxyphenyl)-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-3-(4-hydroxyphenyl)chromone;3-(4-hydroxyphenyl)-7-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-chromone InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C21H20O9.C15H10O5/c22-8-16-18(25)19(26)20(27)21(30-16)29-12-5-6-13-15(7-12)28-9-14(17(13)24)10-1-3-11(23)4-2-10;16-9-3-1-8(2-4-9)11-7-20-13-6-10(17)5-12(18)14(13)15(11)19/h1-7,9,16,18-23,25-27H,8H2;1-7,16-18H/t16-,18-,19+,20-,21?;/m1./s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 YCTZLLKNUKGDDT-IVSDOGBSSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 686.16355563 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C36H30O14 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 686.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC(=CC=C1C2=COC3=CC(=CC(=C3C2=O)O)O)O.C1=CC(=CC=C1C2=COC3=C(C2=O)C=CC(=C3)OC4C(C(C(C(O4)CO)O)O)O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC(=CC=C1C2=COC3=CC(=CC(=C3C2=O)O)O)O.C1=CC(=CC=C1C2=COC3=C(C2=O)C=CC(=C3)OC4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 233 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 686.16355563 50 5 4 1 0 0 0 0 2 -1