9897663 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 7 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 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 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 12 13 14 14 15 15 16 17 17 18 19 19 20 20 21 21 21 22 22 22 23 23 24 24 25 25 26 27 27 27 28 28 29 29 30 30 31 31 32 34 34 34 34 35 35 35 36 36 36 37 37 38 38 39 39 40 40 41 42 42 43 44 44 45 45 45 46 46 47 48 49 50 50 51 53 54 55 55 56 56 57 57 58 58 59 59 60 60 61 61 62 63 64 65 65 24 26 30 32 22 78 23 79 26 39 25 80 32 40 27 91 28 92 29 93 31 94 33 100 33 48 51 41 103 43 52 105 53 62 65 63 65 37 38 43 23 24 66 25 67 31 68 26 69 70 28 29 71 30 72 32 73 33 74 76 77 75 35 36 81 82 37 83 84 38 85 86 87 88 89 90 41 42 44 46 47 49 95 55 48 96 47 49 51 52 97 98 50 99 52 53 54 54 101 56 102 57 104 58 106 59 107 60 61 62 108 64 109 63 64 110 111 112 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 2 1 1 2 1 2 1 1 1 1 1 1 1 2 1 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 2 1 1 1 1 22 3 24 23 66 2 1 23 4 25 22 67 2 1 24 1 31 22 68 2 1 25 6 23 26 69 1 1 26 1 25 5 70 2 1 27 8 28 29 71 1 1 28 9 30 27 72 2 1 29 10 32 27 73 2 1 30 2 28 33 74 1 1 32 2 7 29 75 3 1 55 43 102 56 104 57 2 1 57 56 106 58 107 59 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 3.4333 8.6892 1.7013 3.4333 5.1654 5.1654 7.8174 6.0969 7.8328 6.0892 0.8353 10.4251 9.5648 6.0314 3.4333 3.2087 4.2776 3.4333 10.2171 10.2171 2.3426 2.5673 3.4333 2.5673 4.2994 4.2994 6.961 7.829 6.9572 8.693 1.7013 7.8212 9.561 0.6106 0.6106 1.4766 1.4766 2.3426 5.1654 6.9494 4.2994 6.0314 3.2087 6.9414 5.1654 6.0474 4.2994 6.0314 6.0314 5.1654 5.1654 5.1493 4.2994 4.2994 4.0747 4.9407 5.8067 6.6728 7.5388 8.4048 7.5388 9.2708 9.2708 8.4048 10.8007 2.5673 2.8964 2.5673 4.2994 4.2994 6.9634 8.3671 6.4214 9.2288 7.2831 2.0998 1.3028 1.7013 3.9703 5.7023 0 0.3985 0.3985 0 1.0781 1.8751 1.8751 1.0781 2.5547 2.9532 6.0993 7.2971 5.5535 0.2983 6.5684 7.4747 6.045 3.7624 6.5684 10.9632 3.7624 4.0747 2.8964 4.9407 4.2704 5.8067 6.6728 8.4048 7.0018 8.4048 11.2615 11.2615 3.31 12.3518 1.31 0.31 3.31 1.31 10.8551 13.8618 14.8551 11.8618 2.81 13.3451 14.8484 7.81 4.31 20.7923 10.8415 9.31 19.5971 17.9876 19.2923 1.81 1.31 2.81 1.81 2.81 13.3584 13.8551 12.3584 13.3517 3.31 11.8551 13.8484 18.2923 19.2923 17.7923 19.7923 18.2923 4.31 10.3584 4.81 4.81 19.7923 9.3168 6.31 10.8793 5.81 8.81 5.81 9.31 7.31 10.3515 8.81 7.81 19.2923 19.7923 19.2923 19.7923 19.2923 19.7923 18.2923 19.2923 18.2923 17.7923 18.7923 1.19 1 3.43 1.19 3.43 13.9784 14.163 12.6705 13.0397 11.5472 3.785 3.785 0.69 0 1.62 18.4 17.7097 19.8749 19.1847 17.3174 17.3174 20.2673 20.2673 17.7097 18.4 14.4818 15.1671 12.1738 3.12 4.5 9.0007 11.4993 6.12 6.12 13.653 7.5 18.6723 4.62 20.4123 11.4614 18.6723 20.4123 20.4123 17.9823 17.1723 18.3776 19.2071 8 8 5 6 6 5 6 5 5 6 5 3 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 14 14 22 23 24 25 26 27 28 29 30 32 39 39 40 40 41 42 44 45 45 46 48 50 50 51 53 59 59 60 61 62 63 48 51 3 4 31 6 5 8 9 10 33 7 41 42 44 46 47 49 48 47 49 52 50 52 53 54 54 60 61 62 64 63 64 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1480 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 10 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 10 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07E3E000000000000000000000000000001200000003C68D1020000000048815000001E00000800000C14F19807300E830006008802A1D218028208002420000888014E88C81D373686B51EA67963A5E6158FB987DAECBCCE20000108000840004000021000108000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2E,4E)-5-(1,3-benzodioxol-5-yl)-1-(1-piperidyl)penta-2,4-dien-1-one;(2S,3R,4S,5R)-3,4,5-trihydroxy-6-[5-hydroxy-2-[3-hydroxy-4-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-phenyl]-4-oxo-chromen-7-yl]oxy-tetrahydropyran-2-carboxylic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2E,4E)-5-(1,3-benzodioxol-5-yl)-1-(1-piperidinyl)-1-penta-2,4-dienone;(2S,3R,4S,5R)-3,4,5-trihydroxy-6-[[5-hydroxy-2-[3-hydroxy-4-[[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]phenyl]-4-oxo-1-benzopyran-7-yl]oxy]-2-oxanecarboxylic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2<I>E</I>,4<I>E</I>)-5-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylpenta-2,4-dien-1-one;(2<I>S</I>,3<I>R</I>,4<I>S</I>,5<I>R</I>)-3,4,5-trihydroxy-6-[5-hydroxy-2-[3-hydroxy-4-[(2<I>R</I>,3<I>S</I>,4<I>R</I>,5<I>R</I>,6<I>S</I>)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-4-oxochromen-7-yl]oxyoxane-2-carboxylic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2E,4E)-5-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylpenta-2,4-dien-1-one;(2S,3R,4S,5R)-3,4,5-trihydroxy-6-[5-hydroxy-2-[3-hydroxy-4-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-4-oxochromen-7-yl]oxyoxane-2-carboxylic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2E,4E)-5-(1,3-benzodioxol-5-yl)-1-piperidin-1-yl-penta-2,4-dien-1-one;(2S,3R,4S,5R)-6-[2-[4-[(2R,3S,4R,5R,6S)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-3-oxidanyl-phenyl]-5-oxidanyl-4-oxidanylidene-chromen-7-yl]oxy-3,4,5-tris(oxidanyl)oxane-2-carboxylic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2E,4E)-5-(1,3-benzodioxol-5-yl)-1-piperidino-penta-2,4-dien-1-one;(2S,3R,4S,5R)-3,4,5-trihydroxy-6-[5-hydroxy-2-[3-hydroxy-4-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-phenyl]-4-keto-chromen-7-yl]oxy-tetrahydropyran-2-carboxylic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C27H28O17.C17H19NO3/c28-7-16-18(32)19(33)22(36)27(43-16)42-13-2-1-8(3-10(13)29)14-6-12(31)17-11(30)4-9(5-15(17)41-14)40-26-23(37)20(34)21(35)24(44-26)25(38)39;19-17(18-10-4-1-5-11-18)7-3-2-6-14-8-9-15-16(12-14)21-13-20-15/h1-6,16,18-24,26-30,32-37H,7H2,(H,38,39);2-3,6-9,12H,1,4-5,10-11,13H2/b;6-2+,7-3+/t16-,18-,19+,20-,21+,22-,23+,24-,26?,27-;/m0./s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 FKCRUQYODLLGFH-OPYKAOECSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 909.26914289 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C44H47NO20 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 909.8 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CCN(CC1)C(=O)C=CC=CC2=CC3=C(C=C2)OCO3.C1=CC(=C(C=C1C2=CC(=O)C3=C(C=C(C=C3O2)OC4C(C(C(C(O4)C(=O)O)O)O)O)O)O)OC5C(C(C(C(O5)CO)O)O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CCN(CC1)C(=O)/C=C/C=C/C2=CC3=C(C=C2)OCO3.C1=CC(=C(C=C1C2=CC(=O)C3=C(C=C(C=C3O2)OC4[C@@H]([C@H]([C@H]([C@H](O4)C(=O)O)O)O)O)O)O)O[C@@H]5[C@H]([C@@H]([C@H]([C@@H](O5)CO)O)O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 321 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 909.26914289 65 10 9 1 2 2 0 0 2 -1