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1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 2 1 1 2 1 1 1 1 1 2 1 2 1 1 1 2 1 2 1 1 1 1 1 2 1 2 1 1 2 1 1 1 1 1 1 2 1 2 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 12 13 14 20 52 1 1 13 12 15 19 53 1 1 14 12 18 17 54 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 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 9.5006 5.1601 5.8346 6.9268 7.7522 4.2999 3.4629 9.5006 2.5333 10.3667 13.8308 6.8921 6.9036 7.7522 7.7754 8.6356 8.624 7.7407 6.0434 6.0203 8.6346 9.5073 6.8346 6.055 5.1486 5.1717 8.6346 6.8346 7.7407 5.1948 4.3115 4.2884 9.5006 5.137 4.3231 10.3667 10.3667 3.4166 4.2652 11.2327 11.2327 3.4051 11.2327 11.2327 12.0987 12.0987 12.0987 12.9648 12.9648 12.0987 12.9648 6.3588 7.6348 8.4834 7.3824 8.1794 9.1573 9.2035 10.0478 9.8111 5.1645 6.2989 5.202 3.771 5.6703 5.5267 6.9339 2.8833 4.2581 11.4448 11.8433 7.2189 3.7666 3.47 10.6958 12.0987 2 12.0987 13.5017 9.8297 12.7187 12.0987 11.4787 12.6548 13.5017 13.2748 14.3677 0.3522 -1.2124 0.8276 -4.1922 3.3868 -1.7224 -4.2322 3.3522 1.2574 -1.1478 -1.1478 -1.1924 -2.1923 -0.6824 -2.6823 -2.1723 -1.1724 0.3175 -2.7023 -0.7024 0.8522 -2.6622 0.8314 -3.7022 -0.2125 -2.2123 1.8522 1.873 2.3869 -4.2122 -2.7223 -0.7225 2.3522 0.7875 -3.7223 0.8522 1.8522 -0.2325 1.2774 2.3522 0.3522 0.7674 3.3522 -0.6478 0.8522 3.8522 -1.1478 0.3522 -0.6478 4.8522 3.3522 -1.5086 -1.7588 -0.2489 -3.1618 -3.1526 -0.8562 -3.2027 -2.966 -2.1218 -1.5924 2.1851 -4.8322 -2.4186 1.1036 0.2894 -4.8121 -0.5487 1.8974 1.7696 2.4599 3.703 -2.0386 -4.8522 3.6622 1.4722 0.9412 -1.7678 0.6622 -0.8378 4.8522 5.4722 4.8522 2.8153 3.0422 3.8891 -0.8378 8 8 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 12 13 14 18 18 19 19 21 23 24 25 25 26 27 27 28 30 31 32 33 34 36 38 39 41 41 44 45 47 48 21 36 20 53 54 21 23 24 26 27 28 30 32 34 31 29 33 29 35 35 38 37 39 37 42 42 44 45 47 48 49 49 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1380 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 11 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 8 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F07C3C000000000000000000000000000000000000003060C1820000000000815400001A00000800000D048098003206800006008802A05200000208002420000888010608C80C273686351A827960A5E01508B98788ECFCCEA0000208000800004000041000100000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 8-[(1S,5R,6S)-6-(2,4-dihydroxybenzoyl)-5-(2,4-dihydroxyphenyl)-3-methyl-cyclohex-2-en-1-yl]-2-(2,4-dihydroxyphenyl)-5,7-dihydroxy-3-(3-methylbut-2-enyl)chromen-4-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(2,4-dihydroxyphenyl)-8-[(1S,5R,6S)-5-(2,4-dihydroxyphenyl)-6-[(2,4-dihydroxyphenyl)-oxomethyl]-3-methyl-1-cyclohex-2-enyl]-5,7-dihydroxy-3-(3-methylbut-2-enyl)-1-benzopyran-4-one IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 8-[(1<I>S</I>,5<I>R</I>,6<I>S</I>)-6-(2,4-dihydroxybenzoyl)-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-2-(2,4-dihydroxyphenyl)-5,7-dihydroxy-3-(3-methylbut-2-enyl)chromen-4-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 8-[(1S,5R,6S)-6-(2,4-dihydroxybenzoyl)-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-2-(2,4-dihydroxyphenyl)-5,7-dihydroxy-3-(3-methylbut-2-enyl)chromen-4-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[2,4-bis(oxidanyl)phenyl]-8-[(1S,5R,6S)-5-[2,4-bis(oxidanyl)phenyl]-6-[2,4-bis(oxidanyl)phenyl]carbonyl-3-methyl-cyclohex-2-en-1-yl]-3-(3-methylbut-2-enyl)-5,7-bis(oxidanyl)chromen-4-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 8-[(1S,5R,6S)-6-(2,4-dihydroxybenzoyl)-5-(2,4-dihydroxyphenyl)-3-methyl-cyclohex-2-en-1-yl]-2-(2,4-dihydroxyphenyl)-5,7-dihydroxy-3-(3-methylbut-2-enyl)chromone InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C40H36O11/c1-18(2)4-8-26-38(50)36-33(48)17-32(47)35(40(36)51-39(26)25-11-7-22(43)16-31(25)46)28-13-19(3)12-27(23-9-5-20(41)14-29(23)44)34(28)37(49)24-10-6-21(42)15-30(24)45/h4-7,9-11,13-17,27-28,34,41-48H,8,12H2,1-3H3/t27-,28-,34-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 APPXYONGBIXGRO-AIQWNVMPSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 7.3 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 692.22576196 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C40H36O11 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 692.7 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=CC(C(C(C1)C2=C(C=C(C=C2)O)O)C(=O)C3=C(C=C(C=C3)O)O)C4=C(C=C(C5=C4OC(=C(C5=O)CC=C(C)C)C6=C(C=C(C=C6)O)O)O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=C[C@@H]([C@H]([C@@H](C1)C2=C(C=C(C=C2)O)O)C(=O)C3=C(C=C(C=C3)O)O)C4=C(C=C(C5=C4OC(=C(C5=O)CC=C(C)C)C6=C(C=C(C=C6)O)O)O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 205 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 692.22576196 51 3 3 0 0 0 0 0 1 -1