11250133 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 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 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 32 32 34 34 35 35 36 36 37 38 38 40 41 41 16 23 18 21 14 51 20 56 24 59 26 60 27 61 33 64 37 65 39 66 40 67 42 68 14 15 17 43 16 44 18 24 25 45 23 27 19 22 26 21 22 46 29 47 48 49 30 28 32 34 28 31 50 35 36 33 52 33 53 37 54 38 55 40 57 41 58 39 39 62 42 42 63 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 2 1 1 13 14 15 17 43 1 1 14 3 16 13 44 2 1 16 1 14 25 45 1 1 20 4 22 21 46 2 1 21 2 20 29 47 1 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 6.7942 9.5801 5.8505 11.3503 5.9693 7.8201 9.9024 10.103 3.4977 2.212 12.2066 13.9425 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 4.8245 9.4632 4.5237 11.3464 12.2182 3.8397 3.5389 3.1969 12.2105 13.0823 13.0784 6.9318 5.8827 5.9393 11.0237 11.0237 9.9737 9.1755 6.4172 5.2399 8.2173 10.4296 5.223 4.7357 11.3479 10.8083 12.2206 5.7573 7.2832 10.4874 3.1403 13.6204 9.8887 3.8962 2 12.7424 14.4807 -2.0968 0.6877 0.3751 2.7465 1.3961 3.7224 -0.1351 -3.3268 -3.5574 -2.0253 -1.8051 -0.8118 -0.2174 -0.391 0.7224 -1.3307 -0.9834 1.2224 2.2224 2.2432 1.2015 2.757 -1.9231 1.2224 -1.5044 2.7224 -0.7867 2.2224 0.6982 -2.7312 -1.5795 -2.4441 -2.5583 -0.7383 -0.3018 1.1949 -2.6177 -0.9119 -1.8516 -0.8051 0.6915 -0.3085 0.4337 -0.4987 -1.9133 1.9342 1.5105 3.236 3.2268 2.5324 0.2674 -3.3114 -1.4694 -2.919 -0.1557 3.3665 -0.6097 1.8148 1.9787 4.0324 -0.3404 -0.437 0.9995 -3.9086 -4.0324 -2.6079 -2.1172 -0.5039 6 6 8 8 6 8 8 8 8 6 5 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 32 34 35 36 37 38 40 41 43 3 18 24 25 23 27 19 26 4 29 30 28 32 34 28 31 35 36 33 33 37 38 40 41 39 39 42 42 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 925 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 10 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E0783C000000000000000000000000000000000000003468C1820000000000915400001A00000800000D14A098023006800006008002204200000208002020000888000688880D372286311A827821A5C0150BB807C0E0FC0EA0000308000840004000061000108000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2R,3S)-2-(3,4-dihydroxyphenyl)-8-[(2R,3R,4R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-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 (2R,3S)-2-(3,4-dihydroxyphenyl)-8-[(2R,3R,4R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-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 (2<I>R</I>,3<I>S</I>)-2-(3,4-dihydroxyphenyl)-8-[(2<I>R</I>,3<I>R</I>,4<I>R</I>)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-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 (2R,3S)-2-(3,4-dihydroxyphenyl)-8-[(2R,3R,4R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-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 (2R,3S)-2-[3,4-bis(oxidanyl)phenyl]-8-[(2R,3R,4R)-2-[3,4-bis(oxidanyl)phenyl]-3,5,7-tris(oxidanyl)-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-2H-chromene-3,5,7-triol IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2R,3S)-2-(3,4-dihydroxyphenyl)-8-[(2R,3R,4R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-chroman-4-yl]chroman-3,5,7-triol InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C30H26O12/c31-13-7-20(37)24-23(8-13)41-29(12-2-4-16(33)19(36)6-12)27(40)26(24)25-21(38)10-17(34)14-9-22(39)28(42-30(14)25)11-1-3-15(32)18(35)5-11/h1-8,10,22,26-29,31-40H,9H2/t22-,26+,27+,28+,29+/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 XFZJEEAOWLFHDH-UKWJTHFESA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.4 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 578.14242626 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C30H26O12 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 578.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1C(C(OC2=C1C(=CC(=C2C3C(C(OC4=CC(=CC(=C34)O)O)C5=CC(=C(C=C5)O)O)O)O)O)C6=CC(=C(C=C6)O)O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1[C@@H]([C@H](OC2=C1C(=CC(=C2[C@@H]3[C@H]([C@H](OC4=CC(=CC(=C34)O)O)C5=CC(=C(C=C5)O)O)O)O)O)C6=CC(=C(C=C6)O)O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 221 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 578.14242626 42 5 5 0 0 0 0 0 1 -1