5320945 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 8 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 8 8 8 9 10 10 11 11 12 14 15 15 16 17 18 18 19 19 20 21 21 23 23 23 24 24 24 9 10 12 30 16 23 14 31 13 20 24 22 35 9 13 14 15 11 12 18 19 13 17 16 25 17 26 20 27 21 28 22 22 29 32 33 34 36 37 38 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 2 1 2 2 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 38 6.3981 8.1301 2.868 4.6497 6.3981 8.9962 10.7282 5.532 5.532 7.2641 8.1301 7.2641 6.3981 4.6381 4.6381 3.732 3.732 8.1301 8.9962 8.9962 9.8622 9.8622 2 8.1301 4.6453 3.1963 7.5932 8.9962 10.3991 8.1301 4.1164 2.3079 1.4619 1.6921 11.2651 7.8201 7.5932 8.4401 -0.1754 1.8246 -0.1995 2.8592 2.8246 -2.6754 -1.6754 1.3246 0.3246 0.3246 -0.1754 1.3246 1.8246 1.8593 -0.2101 0.3038 1.3454 -1.1754 0.3246 -1.6754 -0.1754 -1.1754 0.2971 -3.1754 -0.83 1.6575 -1.4854 0.9446 0.1346 2.4446 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 8 8 8 9 10 11 11 12 14 15 16 18 19 20 21 9 10 9 13 14 15 12 18 19 13 17 16 17 20 21 22 22 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 517 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 7 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 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 00000371C0783800000000000000000000000000000000000000306080000000000000814000001A00000800000C048098023206800006008802A05200020208002420000888014688C80D273686351A827963A5E0150BB907C8ECBCCE20000108000840004000021000108000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3,5-dihydroxy-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 3,5-dihydroxy-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 3,5-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-methoxychromen-4-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3,5-dihydroxy-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)-3,5-bis(oxidanyl)chromen-4-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3,5-dihydroxy-2-(4-hydroxy-3-methoxy-phenyl)-7-methoxy-chromone InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C17H14O7/c1-22-9-6-11(19)14-13(7-9)24-17(16(21)15(14)20)8-3-4-10(18)12(5-8)23-2/h3-7,18-19,21H,1-2H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 MYMGKIQXYXSRIJ-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.2 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 330.07395278 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C17H14O7 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 330.29 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1=CC(=C2C(=C1)OC(=C(C2=O)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(=C(C2=O)O)C3=CC(=C(C=C3)O)OC)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 105 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 330.07395278 24 0 0 0 0 0 0 0 1 -1