5281678 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 8 8 8 8 8 8 8 8 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 2 2 3 3 4 4 5 5 6 7 7 8 8 9 9 9 10 11 11 12 13 15 15 16 16 17 19 19 20 20 21 22 22 24 24 24 10 11 17 24 13 29 14 30 18 31 12 21 35 23 36 10 12 13 16 14 15 14 17 19 20 18 25 18 21 26 22 27 23 23 28 32 33 34 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 2 1 1 2 2 1 2 1 1 1 1 2 1 2 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 6.3981 2.868 4.6497 8.1301 2.868 6.3981 8.9962 10.7282 5.532 5.532 7.2641 6.3981 4.6381 7.2641 8.1301 4.6381 3.732 3.732 8.1301 8.9962 8.9962 9.8622 9.8622 2 4.6453 7.5932 8.9962 10.3991 4.1164 8.1301 2.8703 1.6921 1.4619 2.3079 9.5331 11.2651 -0.2704 1.7538 2.7642 1.7296 -0.2945 2.7296 -2.7704 -1.7704 1.2296 0.2296 0.2296 1.7296 1.7643 1.2296 -0.2704 -0.3051 1.2504 0.2088 -1.2704 0.2296 -1.7704 -0.2704 -1.2704 1.2571 -0.925 -1.5804 0.8496 0.0396 3.0804 2.3496 -0.9145 1.7952 0.9492 0.719 -3.0804 -1.4604 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 9 9 9 10 11 12 13 15 15 16 17 19 20 21 22 10 11 10 12 13 16 14 14 17 19 20 18 18 21 22 23 23 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 532 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 8 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C0783C00000000000000000000000000000000000000306080000000000000814000001A00000800000C048098023206800006008802A05200020208002420000888014688C80D273686351A827963A5E0150BB907CAECBCCE21000108000840004200021000108000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-6-methoxy-chromen-4-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-6-methoxy-1-benzopyran-4-one IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-6-methoxychromen-4-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-6-methoxychromen-4-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[3,4-bis(oxidanyl)phenyl]-6-methoxy-3,5,7-tris(oxidanyl)chromen-4-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-6-methoxy-chromone InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C16H12O8/c1-23-16-9(19)5-10-11(13(16)21)12(20)14(22)15(24-10)6-2-3-7(17)8(18)4-6/h2-5,17-19,21-22H,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 JMIFIYIEXODVTO-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.1 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 332.05321734 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C16H12O8 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 332.26 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1=C(C2=C(C=C1O)OC(=C(C2=O)O)C3=CC(=C(C=C3)O)O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1=C(C2=C(C=C1O)OC(=C(C2=O)O)C3=CC(=C(C=C3)O)O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 137 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 332.05321734 24 0 0 0 0 0 0 0 1 -1