5321393 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 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 5 5 5 6 6 6 8 8 8 9 9 9 10 10 10 11 12 13 13 14 14 15 15 16 16 16 17 17 17 18 18 18 20 20 21 21 22 22 23 25 25 26 27 27 28 28 29 29 29 30 30 30 31 31 31 32 32 32 33 33 33 34 34 34 7 48 19 63 23 70 24 7 9 11 7 10 12 11 12 13 14 35 36 15 37 38 39 40 22 41 20 42 21 43 18 19 23 19 24 25 27 44 45 29 30 31 32 24 46 26 26 47 49 28 50 33 34 51 52 53 54 55 56 57 58 59 60 61 62 64 65 66 67 68 69 1 1 1 1 1 1 2 2 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13 8 41 22 46 24 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 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 6.3301 8.9282 10.6603 6.3301 7.1962 5.4641 6.3301 6.3301 8.0622 4.5981 7.1962 5.4641 6.3301 8.9282 3.732 9.7942 8.0622 10.6603 8.9282 9.7942 2.866 7.1962 9.7942 7.1962 8.0622 8.9282 11.5263 12.3923 10.6603 9.7942 2 2.866 13.2583 12.3923 7.6636 8.4607 4.1996 4.9966 7.7331 4.9272 5.7932 8.9282 3.732 10.2617 11.0588 7.7331 7.5252 5.7932 8.9282 11.5263 10.9703 11.1972 10.3503 9.1742 9.7942 10.4142 2.31 1.4631 1.69 2.246 2.866 3.486 9.4651 13.5683 13.7953 12.9483 11.7723 12.3923 13.0123 10.6603 -3.905 0.595 3.595 2.095 -2.405 -2.405 -2.905 -0.905 -2.905 -2.905 -1.405 -1.405 0.095 -2.405 -2.405 2.095 2.095 1.595 1.595 -2.905 -2.905 0.595 3.095 1.595 3.095 3.595 2.095 1.595 -2.405 -3.905 -2.405 -3.905 2.095 0.595 -3.38 -3.38 -3.38 -3.38 -1.095 -1.095 0.405 -1.785 -1.785 1.12 1.12 0.285 3.405 -4.215 4.215 2.715 -2.9419 -2.095 -1.8681 -3.905 -4.525 -3.905 -1.8681 -2.095 -2.9419 -3.905 -4.525 -3.905 0.285 1.5581 2.405 2.6319 0.595 -0.025 0.595 4.215 8 8 8 8 8 8 8 8 8 8 8 8 5 5 6 6 8 8 16 16 17 17 23 25 7 11 7 12 11 12 19 23 19 25 26 26 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 748 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 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 9 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F0783800000000000000000000000000000000000000306000000000000000014000001A00000800000C048098003206800002008802A05200000200002420000888010608C808273682151280714025E01508998788ECE4CE20000208000800004000041000100000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (E)-1-[2,4-dihydroxy-3-(3-methylbut-2-enyl)phenyl]-3-[4-hydroxy-3,5-bis(3-methylbut-2-enyl)phenyl]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-3-(3-methylbut-2-enyl)phenyl]-3-[4-hydroxy-3,5-bis(3-methylbut-2-enyl)phenyl]-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-3-(3-methylbut-2-enyl)phenyl]-3-[4-hydroxy-3,5-bis(3-methylbut-2-enyl)phenyl]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-3-(3-methylbut-2-enyl)phenyl]-3-[4-hydroxy-3,5-bis(3-methylbut-2-enyl)phenyl]prop-2-en-1-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (E)-3-[3,5-bis(3-methylbut-2-enyl)-4-oxidanyl-phenyl]-1-[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-3-(3-methylbut-2-enyl)phenyl]-3-[4-hydroxy-3,5-bis(3-methylbut-2-enyl)phenyl]prop-2-en-1-one InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C30H36O4/c1-19(2)7-11-23-17-22(18-24(29(23)33)12-8-20(3)4)10-15-27(31)26-14-16-28(32)25(30(26)34)13-9-21(5)6/h7-10,14-18,32-34H,11-13H2,1-6H3/b15-10+ InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 YAPAFDNQABLIIN-XNTDXEJSSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 9 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 460.26135963 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C30H36O4 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 460.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(=CCC1=CC(=CC(=C1O)CC=C(C)C)C=CC(=O)C2=C(C(=C(C=C2)O)CC=C(C)C)O)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(=CCC1=CC(=CC(=C1O)CC=C(C)C)/C=C/C(=O)C2=C(C(=C(C=C2)O)CC=C(C)C)O)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 77.8 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 460.26135963 34 0 0 0 1 1 0 0 1 -1