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56 79 56 80 59 81 59 82 85 86 87 1 1 1 1 1 1 1 1 2 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 2 2 1 1 2 2 2 1 1 1 2 1 1 2 1 1 1 2 1 1 1 2 1 1 2 1 1 1 1 2 1 1 1 2 1 1 2 1 1 1 2 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 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 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 4.1463 3.8382 4.1073 0.6161 4.1463 2.0898 3.8382 0.6161 4.1073 0.3081 0.5771 8.4764 8.1683 8.4374 3.2802 5.0123 2.9722 3.2802 4.1463 4.7042 2.9722 5.8783 3.8382 2.3863 3.2412 5.5702 4.9733 2.3863 5.0123 1.4802 2.0782 3.2412 4.1073 5.8393 1.4802 4.7042 2.0782 1.1722 5.8783 6.7443 1.1722 4.9733 2.3473 5.5702 6.4363 2.3473 5.8393 6.7053 1.4412 1.4412 6.7443 7.6104 6.4363 7.3023 7.6104 7.3023 6.7053 7.5714 7.5714 0.62 2.3935 2.3935 5.5492 5.2412 2.0854 0.6364 5.3414 6.7443 5.5102 2.3545 5.0333 6.4363 2.3545 5.3024 6.7053 0.9055 6.7443 8.1473 6.4363 7.8392 6.7053 8.1083 1.5565 0.6185 1.24 0.6224 0 0.3105 0.039 9.0133 8.7053 8.9743 0.6546 7.4482 14.2417 2.6788 3.6546 10.4828 10.4482 0.6305 17.2417 7.424 14.2176 4.1546 10.9482 17.7417 2.1546 2.1546 8.9482 1.1546 2.6546 8.9482 7.9482 2.6546 9.4482 2.6893 15.7417 9.4482 15.7417 0.62 1.1546 2.1754 9.4828 14.7417 16.2417 16.2417 1.1338 7.9482 7.4135 8.969 3.6546 2.1546 7.9274 14.7417 16.2764 10.4482 8.9482 14.207 17.2417 15.7417 14.7209 15.7625 4.1546 2.6546 10.9482 9.4482 3.6546 10.4482 17.7417 16.2417 17.2417 3.6788 3.3092 0 0.8446 7.6382 6.7935 9.281 3.9646 1.5346 14.4317 16.8963 10.7582 8.3282 13.5871 17.5517 15.1217 16.0746 4.7746 2.3446 11.5682 9.1382 18.3617 15.9317 10.7989 0.0105 3.6764 4.2988 3.6812 6.804 14.5255 3.8446 10.6382 17.4317 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 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 2 2 3 3 15 15 15 16 16 17 17 17 18 20 20 21 22 22 24 25 25 25 26 26 27 27 28 30 31 32 34 34 37 38 39 40 43 44 45 46 47 48 49 51 52 53 54 57 58 18 29 21 36 32 42 18 19 24 19 29 21 23 31 28 23 36 37 39 40 30 32 33 43 44 45 33 42 35 35 38 46 47 48 41 41 51 52 50 53 54 49 57 58 50 55 55 56 56 59 59 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1220 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 14 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 7 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F07C3C000000000000000000000000000000000000003060C1830000000000815400001A00000800000C04A098023206800006008802A05200000208002420000888010688C80D273686351A80716325E0150BB987CAECFCCE21000108000840004200021000108000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5,7-dihydroxy-3-(4-hydroxyphenyl)chromen-4-one;7-hydroxy-3-(4-hydroxyphenyl)chromen-4-one;7-hydroxy-3-(4-hydroxyphenyl)-6-methoxy-chromen-4-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5,7-dihydroxy-3-(4-hydroxyphenyl)-1-benzopyran-4-one;7-hydroxy-3-(4-hydroxyphenyl)-1-benzopyran-4-one;7-hydroxy-3-(4-hydroxyphenyl)-6-methoxy-1-benzopyran-4-one IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5,7-dihydroxy-3-(4-hydroxyphenyl)chromen-4-one;7-hydroxy-3-(4-hydroxyphenyl)chromen-4-one;7-hydroxy-3-(4-hydroxyphenyl)-6-methoxychromen-4-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5,7-dihydroxy-3-(4-hydroxyphenyl)chromen-4-one;7-hydroxy-3-(4-hydroxyphenyl)chromen-4-one;7-hydroxy-3-(4-hydroxyphenyl)-6-methoxychromen-4-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-(4-hydroxyphenyl)-5,7-bis(oxidanyl)chromen-4-one;3-(4-hydroxyphenyl)-6-methoxy-7-oxidanyl-chromen-4-one;3-(4-hydroxyphenyl)-7-oxidanyl-chromen-4-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5,7-dihydroxy-3-(4-hydroxyphenyl)chromone;7-hydroxy-3-(4-hydroxyphenyl)chromone;7-hydroxy-3-(4-hydroxyphenyl)-6-methoxy-chromone InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C16H12O5.C15H10O5.C15H10O4/c1-20-15-6-11-14(7-13(15)18)21-8-12(16(11)19)9-2-4-10(17)5-3-9;16-9-3-1-8(2-4-9)11-7-20-13-6-10(17)5-12(18)14(13)15(11)19;16-10-3-1-9(2-4-10)13-8-19-14-7-11(17)5-6-12(14)15(13)18/h2-8,17-18H,1H3;1-7,16-18H;1-8,16-17H InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 XCQOGAANCNLODU-UHFFFAOYSA-N Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 808.17920569 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C46H32O14 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 808.7 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1=C(C=C2C(=C1)C(=O)C(=CO2)C3=CC=C(C=C3)O)O.C1=CC(=CC=C1C2=COC3=CC(=CC(=C3C2=O)O)O)O.C1=CC(=CC=C1C2=COC3=C(C2=O)C=CC(=C3)O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1=C(C=C2C(=C1)C(=O)C(=CO2)C3=CC=C(C=C3)O)O.C1=CC(=CC=C1C2=COC3=CC(=CC(=C3C2=O)O)O)O.C1=CC(=CC=C1C2=COC3=C(C2=O)C=CC(=C3)O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 230 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 808.17920569 60 0 0 0 0 0 0 0 3 -1