5318869 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 12 12 13 14 14 15 16 17 17 18 18 19 19 20 20 22 22 22 23 23 23 8 9 10 22 15 23 13 30 11 21 37 8 11 13 14 10 12 11 17 18 16 15 24 16 25 19 26 20 27 21 28 21 29 31 32 33 34 35 36 1 1 1 1 1 1 1 1 2 1 1 1 1 2 2 2 1 1 2 1 1 1 1 2 1 1 1 2 1 2 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 6.3981 8.1301 2.868 4.6497 6.3981 10.7282 5.532 5.532 7.2641 7.2641 6.3981 8.1301 4.6381 4.6381 3.732 3.732 8.1301 8.9962 8.9962 9.8622 9.8622 8.1301 2 4.6453 3.1963 7.5932 8.9962 8.9962 10.3991 4.1164 8.7501 8.1301 7.5101 2.3079 1.4619 1.6921 10.7282 -0.6154 1.3846 -0.6395 2.4192 2.3846 -2.1154 0.8846 -0.1154 -0.1154 0.8846 1.3846 -0.6154 1.4193 -0.6501 -0.1362 0.9054 -1.6154 -0.1154 -2.1154 -0.6154 -1.6154 2.3846 -0.1429 -1.27 1.2175 -1.9254 0.5046 -2.7354 -0.3054 2.7354 2.3846 3.0046 2.3846 0.3952 0.165 -0.681 -2.7354 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 12 12 13 14 15 17 18 19 20 8 9 8 11 13 14 10 11 17 18 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 2021.10.14 480 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 00000371C0783800000000000000000000000000000000000000306080000000000000814000001A00000800000C048098023206800006008802A05200020208002420000888014608C80C273686351E827960A5E01508B907C8ECACCE20000008000800004000001000100000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-hydroxy-2-(4-hydroxyphenyl)-3,7-dimethoxy-chromen-4-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-hydroxy-2-(4-hydroxyphenyl)-3,7-dimethoxy-1-benzopyran-4-one IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-hydroxy-2-(4-hydroxyphenyl)-3,7-dimethoxychromen-4-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-hydroxy-2-(4-hydroxyphenyl)-3,7-dimethoxychromen-4-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(4-hydroxyphenyl)-3,7-dimethoxy-5-oxidanyl-chromen-4-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-hydroxy-2-(4-hydroxyphenyl)-3,7-dimethoxy-chromone InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C17H14O6/c1-21-11-7-12(19)14-13(8-11)23-16(17(22-2)15(14)20)9-3-5-10(18)6-4-9/h3-8,18-19H,1-2H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 BJBUTJQYZDYRMJ-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.5 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(=C(C2=O)OC)C3=CC=C(C=C3)O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1=CC(=C2C(=C1)OC(=C(C2=O)OC)C3=CC=C(C=C3)O)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