158311 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 41 42 8 8 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 6 6 7 7 8 8 9 9 9 10 11 11 12 12 13 14 15 16 16 17 19 20 20 21 22 22 24 24 24 25 25 25 26 26 26 10 11 17 24 18 25 13 31 14 21 26 19 32 23 39 10 13 14 16 12 15 19 20 17 15 27 18 28 18 22 21 29 23 23 30 33 34 35 36 37 38 40 41 42 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 2 1 2 1 2 1 1 1 1 1 2 2 1 1 2 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 41 42 6.358 2.866 2.866 4.5981 6.3465 10.7282 7.2564 10.7205 5.4641 5.4641 7.2641 8.1282 4.5981 6.358 7.2641 4.5981 3.732 3.732 8.1244 8.9962 9.8602 8.9884 9.8564 2 2.866 10.732 7.7998 4.5981 8.9985 8.986 4.0611 7.254 1.69 1.4631 2.31 2.246 2.866 3.486 10.7181 11.352 10.7344 10.112 -0.6126 1.4221 -0.5779 2.4221 2.4567 -0.1121 -2.0987 -2.1121 0.9221 -0.0779 -0.0987 -0.6021 1.4221 1.4567 0.9429 -0.5779 0.9221 -0.0779 -1.6021 -0.1054 -0.6088 -2.1054 -1.6087 0.9221 -1.5779 0.8879 1.255 -1.1979 0.5146 -2.7254 2.7321 -2.7187 1.459 0.6121 0.3851 -1.5779 -2.1979 -1.5779 -2.7321 0.8855 1.5079 0.8903 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 12 13 14 16 17 19 20 21 22 10 11 10 13 14 16 15 19 20 17 15 18 18 22 21 23 23 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 549 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 3 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 00000371E0783C00000000000000000000000000000000000000306080000000000000814000001A00000800000C048098023206800006008802A05200000208002420000088010688C80D273686341A827963A5E0150BB907CAECBCCE21000108000840004200021000108000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(2,4-dihydroxy-5-methoxy-phenyl)-5-hydroxy-6,7-dimethoxy-chromen-4-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(2,4-dihydroxy-5-methoxyphenyl)-5-hydroxy-6,7-dimethoxy-1-benzopyran-4-one IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(2,4-dihydroxy-5-methoxyphenyl)-5-hydroxy-6,7-dimethoxychromen-4-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(2,4-dihydroxy-5-methoxyphenyl)-5-hydroxy-6,7-dimethoxychromen-4-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 6,7-dimethoxy-2-[5-methoxy-2,4-bis(oxidanyl)phenyl]-5-oxidanyl-chromen-4-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(2,4-dihydroxy-5-methoxy-phenyl)-5-hydroxy-6,7-dimethoxy-chromone InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C18H16O8/c1-23-13-4-8(9(19)5-10(13)20)12-6-11(21)16-14(26-12)7-15(24-2)18(25-3)17(16)22/h4-7,19-20,22H,1-3H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 IZWKTABKAJGBFW-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.6 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 360.08451746 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C18H16O8 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 360.3 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1=C(C=C(C(=C1)C2=CC(=O)C3=C(C(=C(C=C3O2)OC)OC)O)O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1=C(C=C(C(=C1)C2=CC(=O)C3=C(C(=C(C=C3O2)OC)OC)O)O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 115 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 360.08451746 26 0 0 0 0 0 0 0 1 -1