5464381 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 8 8 8 8 8 8 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 2 2 3 3 4 4 5 6 6 7 7 7 8 9 9 10 10 11 12 13 14 14 15 16 17 17 18 18 19 20 20 22 22 22 23 23 23 8 9 15 22 13 30 19 23 11 21 34 8 11 13 14 10 12 17 18 12 24 16 15 25 16 27 19 26 20 28 21 21 29 31 32 33 35 36 37 1 1 1 1 1 1 1 1 2 1 1 1 1 2 2 1 2 2 1 1 1 1 1 1 2 1 1 1 2 1 2 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 6.3981 2.868 4.6497 8.9962 6.3981 10.7282 5.532 5.532 7.2641 8.1301 6.3981 7.2641 4.6381 4.6381 3.732 3.732 8.1301 8.9962 8.9962 9.8622 9.8622 2 8.1301 7.801 4.6453 7.5932 3.1963 8.9962 10.3991 4.1164 2.3079 1.4619 1.6921 11.2651 7.8201 7.5932 8.4401 -0.1754 -0.1995 2.8592 -2.6754 2.8246 -1.6754 1.3246 0.3246 0.3246 -0.1754 1.8246 1.3246 1.8593 -0.2101 0.3038 1.3454 -1.1754 0.3246 -1.6754 -0.1754 -1.1754 0.2971 -3.1754 1.6346 -0.83 -1.4854 1.6575 0.9446 0.1346 3.1754 0.8352 0.605 -0.241 -1.3654 -2.6385 -3.4854 -3.7123 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 10 11 13 14 15 17 18 19 20 8 9 8 11 13 14 12 17 18 12 16 15 16 19 20 21 21 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 476 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 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C0783800000000000000000000000000000000000000306080000000000000814000001A00000800000C048098023206800006008802A05200000208002420000888010688C80D273686351A827963A5E0150BB907C8ECBCCE20000108000840004000021000108000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-hydroxy-2-(4-hydroxy-3-methoxy-phenyl)-7-methoxy-chromen-4-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-1-benzopyran-4-one IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-methoxychromen-4-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-methoxychromen-4-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 7-methoxy-2-(3-methoxy-4-oxidanyl-phenyl)-5-oxidanyl-chromen-4-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-hydroxy-2-(4-hydroxy-3-methoxy-phenyl)-7-methoxy-chromone InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C17H14O6/c1-21-10-6-12(19)17-13(20)8-14(23-16(17)7-10)9-3-4-11(18)15(5-9)22-2/h3-8,18-19H,1-2H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 ROCUOVBWAWAQFD-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 314.07903816 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C17H14O6 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 314.29 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1=CC(=C2C(=C1)OC(=CC2=O)C3=CC(=C(C=C3)O)OC)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1=CC(=C2C(=C1)OC(=CC2=O)C3=CC(=C(C=C3)O)OC)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 85.2 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 314.07903816 23 0 0 0 0 0 0 0 1 -1