108065 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 8 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 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 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 13 13 14 14 15 15 16 16 17 17 18 19 19 20 20 20 21 21 22 22 23 24 25 25 26 27 28 29 29 30 30 31 31 33 33 34 34 35 35 36 36 37 37 38 38 39 40 43 43 43 16 23 18 21 14 52 20 57 24 60 26 61 27 62 32 65 39 66 40 67 42 43 41 68 14 15 17 44 16 45 18 24 25 46 23 27 19 22 26 21 22 47 29 48 49 50 30 28 33 34 28 31 51 35 36 32 53 32 54 37 55 38 56 40 58 39 59 41 63 41 64 42 42 69 70 71 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 1 1 1 2 2 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 2 1 1 1 1 2 1 1 1 13 14 15 17 44 1 1 14 3 16 13 45 2 1 16 1 14 25 46 1 1 20 4 21 22 47 1 1 21 2 20 29 48 3 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 6.7942 9.5801 5.8505 11.3503 5.9693 7.8201 9.9024 10.103 13.9502 12.2066 13.9425 2.212 7.4782 6.4933 7.8201 6.1513 8.1209 8.6862 8.6862 10.4862 10.4862 9.5801 7.7789 6.9541 5.1665 7.8201 9.1438 6.9541 11.3503 8.436 9.8195 9.4632 4.5237 4.8245 11.3464 12.2182 3.5389 3.8397 13.0823 12.2105 3.1969 13.0784 14.8105 6.9318 5.8827 5.9393 11.0237 11.0237 9.9737 9.1755 6.4172 5.2399 8.2173 10.4296 4.7357 5.223 11.3479 10.8083 12.2206 5.7573 7.2832 10.4874 3.1403 3.6276 9.8887 13.9526 12.7424 2 15.1184 15.3486 14.5025 -2.1586 0.6258 0.3132 2.6846 1.3342 3.6605 -0.197 -3.3887 1.1263 -1.867 -0.8737 -2.0872 -0.2793 -0.4529 0.6605 -1.3926 -1.0453 1.1605 2.1605 2.1813 1.1396 2.6951 -1.985 1.1605 -1.5662 2.6605 -0.8486 2.1605 0.6363 -2.7931 -1.6414 -2.6202 -0.8002 -2.5059 -0.3637 1.133 -0.9738 -2.6796 0.6296 -0.867 -1.9135 -0.3704 -0.377 0.3719 -0.5606 -1.9752 1.8723 1.4486 3.1742 3.1649 2.4705 0.2055 -3.3732 -1.5313 -0.2176 -2.9809 3.3046 -0.6716 1.753 1.9168 3.9705 -0.4023 -0.4989 -3.2622 -3.9705 1.7463 -2.1791 -2.6698 -0.9152 -0.0691 0.1611 6 6 8 8 6 8 8 8 8 5 3 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 13 14 15 15 16 17 17 18 19 20 21 23 24 25 25 26 27 29 29 30 31 33 34 35 36 37 38 39 40 44 3 18 24 25 23 27 19 26 4 29 30 28 33 34 28 31 35 36 32 32 37 38 40 39 41 41 42 42 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 920 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 12 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 9 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 00000371E0783C000000000000000000000000000000000000003468C1820000000000915400001A00000800000D14A098023206800006008002204200000208002020000888000688880D372286311A827823A5C0150BB807C0E0FC0EA0000308000840004000061000108000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (3R)-2-(3,5-dihydroxy-4-methoxy-phenyl)-8-[(2R,3R,4R)-3,5,7-trihydroxy-2-(4-hydroxyphenyl)chroman-4-yl]chromane-3,5,7-triol IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (3R)-2-(3,5-dihydroxy-4-methoxyphenyl)-8-[(2R,3R,4R)-3,5,7-trihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-yl]-3,4-dihydro-2H-1-benzopyran-3,5,7-triol IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (3<I>R</I>)-2-(3,5-dihydroxy-4-methoxyphenyl)-8-[(2<I>R</I>,3<I>R</I>,4<I>R</I>)-3,5,7-trihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2<I>H</I>-chromen-4-yl]-3,4-dihydro-2<I>H</I>-chromene-3,5,7-triol IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (3R)-2-(3,5-dihydroxy-4-methoxyphenyl)-8-[(2R,3R,4R)-3,5,7-trihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-2H-chromene-3,5,7-triol IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (3R)-8-[(2R,3R,4R)-2-(4-hydroxyphenyl)-3,5,7-tris(oxidanyl)-3,4-dihydro-2H-chromen-4-yl]-2-[4-methoxy-3,5-bis(oxidanyl)phenyl]-3,4-dihydro-2H-chromene-3,5,7-triol IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (3R)-2-(3,5-dihydroxy-4-methoxy-phenyl)-8-[(2R,3R,4R)-3,5,7-trihydroxy-2-(4-hydroxyphenyl)chroman-4-yl]chroman-3,5,7-triol InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C31H28O12/c1-41-31-20(37)6-13(7-21(31)38)28-22(39)10-16-17(34)11-19(36)25(30(16)43-28)26-24-18(35)8-15(33)9-23(24)42-29(27(26)40)12-2-4-14(32)5-3-12/h2-9,11,22,26-29,32-40H,10H2,1H3/t22-,26-,27-,28?,29-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 JPFCOVZKLAXXOE-XBNSMERZSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.7 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 592.15807632 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C31H28O12 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 592.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1=C(C=C(C=C1O)C2C(CC3=C(O2)C(=C(C=C3O)O)C4C(C(OC5=CC(=CC(=C45)O)O)C6=CC=C(C=C6)O)O)O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1=C(C=C(C=C1O)C2[C@@H](CC3=C(O2)C(=C(C=C3O)O)[C@@H]4[C@H]([C@H](OC5=CC(=CC(=C45)O)O)C6=CC=C(C=C6)O)O)O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 210 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 592.15807632 43 5 4 1 0 0 0 0 1 -1