73210 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 8 8 8 8 8 8 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 2 2 3 3 4 4 5 5 6 7 7 7 8 9 10 11 13 13 14 15 16 16 17 17 18 18 19 19 20 20 21 21 21 22 23 23 23 24 24 24 8 13 9 21 11 23 12 24 10 28 14 8 10 14 9 11 12 12 15 16 15 25 17 18 19 26 20 27 22 29 22 30 31 32 33 34 35 36 37 38 39 40 1 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 1 2 2 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 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 6.358 4.5981 2.866 2.866 4.5981 6.3465 5.4641 5.4641 4.5981 4.5981 3.732 3.732 7.2641 6.358 7.2641 8.1282 8.9962 8.1244 9.8602 8.9884 3.732 9.8564 2 2 7.7998 8.9985 7.5862 4.0611 10.3984 8.986 3.422 3.1951 4.042 10.3921 2.31 1.4631 1.69 1.69 1.4631 2.31 -0.9259 -1.8913 -0.8913 1.1087 2.1087 2.1433 0.6087 -0.3913 -0.8913 1.1087 -0.3913 0.6087 -0.4121 1.1434 0.6296 -0.9154 -0.4188 -1.9154 -0.9221 -2.4187 -2.3913 -1.9221 -0.3913 0.6087 0.9416 0.2012 -2.2233 2.4187 -0.6142 -3.0387 -1.8543 -2.7013 -2.9282 -2.2342 0.1457 -0.0813 -0.9282 1.1457 0.2987 0.0718 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 7 7 7 8 9 10 11 13 14 16 16 17 18 19 20 8 13 8 10 14 9 11 12 12 15 15 17 18 19 20 22 22 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 484 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 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 00000371E0783800000000000000000000000000000000000000306080000000000000814000001A00000800000C048098023206800006008802A05200000208002420000888010488C80D273686351A827963A5E0150BB907CAECBCCE21000108000840004200021000108000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-hydroxy-6,7,8-trimethoxy-2-phenyl-chromen-4-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-hydroxy-6,7,8-trimethoxy-2-phenyl-1-benzopyran-4-one IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-hydroxy-6,7,8-trimethoxy-2-phenylchromen-4-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-hydroxy-6,7,8-trimethoxy-2-phenylchromen-4-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 6,7,8-trimethoxy-5-oxidanyl-2-phenyl-chromen-4-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-hydroxy-6,7,8-trimethoxy-2-phenyl-chromone InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C18H16O6/c1-21-16-14(20)13-11(19)9-12(10-7-5-4-6-8-10)24-15(13)17(22-2)18(16)23-3/h4-9,20H,1-3H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 VOLPCZWHFBZDQT-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.3 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 328.09468823 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C18H16O6 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 328.3 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1=C(C(=C2C(=C1O)C(=O)C=C(O2)C3=CC=CC=C3)OC)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1=C(C(=C2C(=C1O)C(=O)C=C(O2)C3=CC=CC=C3)OC)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 74.2 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 328.09468823 24 0 0 0 0 0 0 0 1 -1