193876 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 8 8 8 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 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 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 11 11 12 12 12 13 13 14 14 15 15 16 17 17 18 18 19 19 20 21 21 21 22 22 23 23 25 25 26 26 26 28 28 29 29 30 30 31 31 32 32 33 33 34 34 36 36 36 37 37 37 15 16 16 18 12 45 13 47 14 48 20 21 17 53 23 57 27 58 24 35 67 13 14 38 15 39 16 40 17 41 42 43 44 19 25 20 26 22 23 28 46 24 27 24 49 27 50 29 51 52 30 31 32 54 33 55 34 56 36 37 35 59 35 60 61 62 63 64 65 66 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 2 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 12 3 13 14 38 1 1 13 4 12 15 39 1 1 14 5 16 12 40 2 1 15 1 13 17 41 1 1 16 1 2 14 42 1 1 21 6 23 28 46 1 1 23 8 24 21 49 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 5.135 6.8671 5.135 3.403 6.8671 8.623 2.5369 7.7666 5.1208 6.0308 12.0987 5.135 4.269 6.001 4.269 6.001 3.403 6.8671 7.7671 7.7551 8.6269 6.891 7.7628 6.8948 5.967 8.637 5.979 9.4948 8.6447 9.4987 10.3589 9.5145 10.3666 11.2269 11.2307 9.5222 10.3767 4.5981 4.269 6.001 4.269 6.538 3.8015 3.0044 4.5981 8.6293 3.403 6.8671 7.227 5.4277 9.2484 8.8445 2 8.1102 8.963 10.3565 7.2309 4.5792 10.369 11.7626 8.9023 9.527 10.1422 10.6908 10.9112 10.0626 12.1011 -1.6796 -1.6796 -4.6796 -3.6796 -3.6796 1.3829 -2.1796 3.8863 1.3996 2.893 4.3696 -3.6796 -3.1796 -3.1796 -2.1796 -2.1796 -1.6796 -0.6796 -0.1553 0.8863 2.3829 1.3896 2.8863 2.3896 -0.1553 -0.6486 0.8863 2.8796 -1.6486 3.8796 2.3763 -2.1419 4.3762 2.8729 3.8729 -3.1418 -1.6352 -3.9896 -3.7996 -3.7996 -1.5596 -2.4896 -1.2046 -1.2046 -4.9896 3.0029 -4.2996 -4.2996 3.1983 -0.4611 -0.7515 -0.0644 -1.8696 -1.9627 4.1916 1.7563 4.1983 1.0979 4.9962 2.5608 -3.1466 -3.7618 -3.137 -2.1697 -1.3211 -1.1007 4.9896 5 6 6 5 5 8 8 8 8 5 8 6 8 8 8 8 8 8 8 12 13 14 15 16 18 18 19 20 21 22 23 25 28 28 30 31 33 34 3 4 5 17 2 19 25 20 22 28 27 8 27 30 31 33 34 35 35 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 808 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 7 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 00000371E0783C00000000000000000000000000000000000000346881000000000000914000001A00000800000C14B09803320E800006008802A05200020208002420000888014608C81D373686351AA27960A5E0150FB907C8ECFCCE20000208000800004000041000100000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2R,3R)-3,5-dihydroxy-2-(4-hydroxyphenyl)-8-(3-methylbut-2-enyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-chroman-4-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2R,3R)-3,5-dihydroxy-2-(4-hydroxyphenyl)-8-(3-methylbut-2-enyl)-7-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]-3,4-dihydro-2H-1-benzopyran-4-one IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2<I>R</I>,3<I>R</I>)-3,5-dihydroxy-2-(4-hydroxyphenyl)-8-(3-methylbut-2-enyl)-7-[(2<I>S</I>,3<I>R</I>,4<I>S</I>,5<I>S</I>,6<I>R</I>)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2R,3R)-3,5-dihydroxy-2-(4-hydroxyphenyl)-8-(3-methylbut-2-enyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2R,3R)-7-[(2S,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-2-(4-hydroxyphenyl)-8-(3-methylbut-2-enyl)-3,5-bis(oxidanyl)-2,3-dihydrochromen-4-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2R,3R)-3,5-dihydroxy-2-(4-hydroxyphenyl)-8-(3-methylbut-2-enyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-chroman-4-one InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C26H30O11/c1-11(2)3-8-14-16(35-26-23(34)21(32)19(30)17(10-27)36-26)9-15(29)18-20(31)22(33)24(37-25(14)18)12-4-6-13(28)7-5-12/h3-7,9,17,19,21-24,26-30,32-34H,8,10H2,1-2H3/t17-,19-,21+,22+,23-,24-,26-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 GRDZTDZJQRPNCN-YIANMRPHSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 518.17881177 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C26H30O11 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 518.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(=CCC1=C(C=C(C2=C1OC(C(C2=O)O)C3=CC=C(C=C3)O)O)OC4C(C(C(C(O4)CO)O)O)O)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(=CCC1=C(C=C(C2=C1O[C@@H]([C@H](C2=O)O)C3=CC=C(C=C3)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 186 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 518.17881177 37 7 7 0 0 0 0 0 1 -1