639665 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 43 44 45 46 47 48 8 8 8 8 8 6 6 6 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 1 1 1 1 1 1 2 2 3 3 4 5 5 6 6 6 7 7 7 8 9 9 10 11 12 13 13 14 15 15 16 16 17 17 17 18 18 18 19 19 20 20 21 21 21 22 22 23 23 24 24 25 25 11 21 8 38 10 39 14 26 48 7 8 10 13 27 28 9 11 14 12 12 29 15 30 16 17 18 19 31 32 33 34 35 36 37 20 40 22 23 41 42 43 24 44 25 45 26 46 26 47 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 2 1 2 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 2 1 1 1 16 14 31 19 40 20 2 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 43 44 45 46 47 48 7.1962 3.732 5.4641 4.5981 9.7942 4.5981 3.732 4.5981 5.4641 5.4641 6.3301 6.3301 3.732 5.4641 2.866 6.3301 2.866 2 6.3301 7.1962 8.0622 8.0622 7.1962 8.9282 8.0622 8.9282 3.52 3.1215 6.8671 4.269 6.8671 2.246 2.866 3.486 2.31 1.4631 1.69 3.1951 6.001 5.7932 7.7522 8.5991 8.3722 8.0622 6.6592 9.4651 8.0622 9.7942 -0.31 -0.31 -3.31 1.19 4.19 -1.81 -2.31 -0.81 -0.31 -2.31 -0.81 -1.81 -3.31 0.69 -3.81 1.19 -4.81 -3.31 2.19 2.69 -0.81 2.19 3.69 2.69 4.19 3.69 -1.7274 -2.4177 -2.12 -3.62 0.88 -4.81 -5.43 -4.81 -2.7731 -3 -3.8469 -0.62 -3.62 2.5 -1.3469 -1.12 -0.2731 1.57 4 2.38 4.81 4.81 8 8 8 8 8 8 8 8 8 8 8 8 6 6 8 9 10 11 20 20 22 23 24 25 8 10 9 11 12 12 22 23 24 25 26 26 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 515 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 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 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E0783800000000000000000000000000000000000000306000000000000000014000001A00000800000C048098023206800006008802A05200000208002420000888010608C80C273686351A80716025E01508B98788ECECCE20000208000800004000041000100000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (E)-1-[2,4-dihydroxy-6-methoxy-3-(3-methylbut-2-enyl)phenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (E)-1-[2,4-dihydroxy-6-methoxy-3-(3-methylbut-2-enyl)phenyl]-3-(4-hydroxyphenyl)-2-propen-1-one IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (<I>E</I>)-1-[2,4-dihydroxy-6-methoxy-3-(3-methylbut-2-enyl)phenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (E)-1-[2,4-dihydroxy-6-methoxy-3-(3-methylbut-2-enyl)phenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (E)-3-(4-hydroxyphenyl)-1-[6-methoxy-3-(3-methylbut-2-enyl)-2,4-bis(oxidanyl)phenyl]prop-2-en-1-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (E)-1-[2,4-dihydroxy-6-methoxy-3-(3-methylbut-2-enyl)phenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C21H22O5/c1-13(2)4-10-16-18(24)12-19(26-3)20(21(16)25)17(23)11-7-14-5-8-15(22)9-6-14/h4-9,11-12,22,24-25H,10H2,1-3H3/b11-7+ InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 ORXQGKIUCDPEAJ-YRNVUSSQSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 5.1 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 354.14672380 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C21H22O5 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 354.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(=CCC1=C(C(=C(C=C1O)OC)C(=O)C=CC2=CC=C(C=C2)O)O)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(=CCC1=C(C(=C(C=C1O)OC)C(=O)/C=C/C2=CC=C(C=C2)O)O)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 87 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 354.14672380 26 0 0 0 1 1 0 0 1 -1