68842907 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 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 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 5 5 6 7 7 8 8 9 9 10 10 11 11 11 12 12 12 13 13 13 14 15 15 15 17 19 19 20 20 21 21 22 23 23 24 25 26 28 28 29 29 31 31 32 32 33 33 34 34 35 35 36 36 37 37 38 38 41 41 41 14 24 17 26 25 41 16 22 56 18 27 57 30 58 39 62 40 63 14 16 21 16 19 24 17 18 22 23 18 20 26 28 31 32 33 34 25 42 29 27 43 44 27 45 30 46 30 47 35 48 36 49 37 50 38 51 39 52 39 53 40 54 40 55 59 60 61 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 2 2 1 1 2 2 2 1 2 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 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 4.1463 3.8382 0.6161 4.1463 2.0898 3.8382 0.6161 0.3081 8.4764 8.1683 3.2802 5.0123 2.9722 3.2802 4.7042 4.1463 2.9722 3.8382 5.8783 5.5702 2.3863 2.0782 2.3863 5.0123 1.4802 4.7042 1.4802 2.0782 1.1722 1.1722 5.8783 6.7443 6.4363 5.5702 6.7443 7.6104 7.3023 6.4363 7.6104 7.3023 0.62 2.3935 2.3935 5.5492 5.2412 2.0854 0.6364 5.3414 6.7443 6.4363 5.0333 6.7443 8.1473 7.8392 6.4363 1.5565 0.6185 0.3105 1.24 0.6224 0 9.0133 8.7053 0.6546 7.4477 2.6788 3.6546 10.4823 10.4477 0.6305 7.4236 4.1546 10.9477 2.1546 2.1546 8.9477 1.1546 8.9477 2.6546 7.9477 9.4477 2.6546 9.4477 2.6893 9.4824 0.62 1.1546 2.1754 7.9477 1.1338 7.4131 8.9686 7.9269 3.6546 2.1546 8.9477 10.4477 4.1546 2.6546 9.4477 10.9477 3.6546 10.4477 3.6788 3.3092 0 0.8446 7.6377 6.7931 9.2806 3.9646 1.5346 8.3277 10.7577 4.7746 2.3446 9.1377 11.5677 10.7985 0.0105 6.8036 3.6764 4.2988 3.6812 3.8446 10.6377 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 11 11 11 12 12 13 13 13 14 15 15 17 19 19 20 20 21 22 23 25 28 29 31 32 33 34 35 36 37 38 14 24 17 26 14 16 21 16 24 17 18 22 23 18 26 28 31 32 33 34 25 29 27 27 30 30 35 36 37 38 39 39 40 40 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 835 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 10 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E0783C000000000000000000000000000000000000003060C1820000000000815400001A00000800000C04A098023206800006008802A05200000208002420000888010688C80D273686351A80716325E0150BB987CAECFCCE21000108000840004200021000108000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5,7-dihydroxy-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 2021.05.07 5,7-dihydroxy-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 2021.05.07 5,7-dihydroxy-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 2021.05.07 5,7-dihydroxy-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 2021.05.07 3-(4-hydroxyphenyl)-5,7-bis(oxidanyl)chromen-4-one;3-(4-hydroxyphenyl)-6-methoxy-7-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;7-hydroxy-3-(4-hydroxyphenyl)-6-methoxy-chromone InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C16H12O5.C15H10O5/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/h2-8,17-18H,1H3;1-7,16-18H InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 KNFTVJIZSAVTAN-UHFFFAOYSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 554.12129689 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C31H22O10 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 554.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 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 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 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 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 163 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 554.12129689 41 0 0 0 0 0 0 0 2 -1