5353588 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 8 8 8 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 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 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 14 14 15 15 16 16 16 17 17 18 18 19 19 20 20 20 21 22 22 23 23 24 25 25 26 26 27 27 27 28 28 29 29 30 30 31 32 33 34 35 35 36 37 37 38 38 39 39 40 41 41 43 43 43 16 24 21 25 21 26 17 59 18 60 24 28 19 61 20 62 22 63 23 64 31 35 32 68 34 42 43 40 72 17 26 44 18 45 19 46 24 47 21 22 48 49 23 50 25 51 52 27 53 54 55 56 57 58 29 30 31 65 32 66 33 33 34 36 36 37 67 38 39 40 69 41 70 42 42 71 73 74 75 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 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 1 1 1 1 2 1 1 2 1 1 2 1 1 1 2 1 2 1 1 1 1 1 16 1 17 26 44 3 1 17 4 16 18 45 3 1 18 5 17 19 46 3 1 19 7 18 24 47 3 1 20 8 21 22 48 3 1 21 2 3 20 49 3 1 22 9 20 23 50 3 1 23 10 22 25 51 3 1 24 1 6 19 52 3 1 25 2 23 27 53 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 72 73 74 75 6.8671 4.269 6.001 7.7331 9.4651 7.7331 9.4651 6.001 4.269 2.5369 5.9589 4.1934 3.355 5.1102 6.8384 6.8671 7.7331 8.5991 8.5991 5.135 5.135 4.269 3.403 7.7331 3.403 6.001 2.5369 6.8671 6.863 5.963 5.955 5.067 5.0871 4.223 5.0948 4.2268 5.0986 5.9666 4.2345 5.9704 4.2384 5.1063 4.2461 6.3301 8.27 9.136 8.5991 5.135 5.135 3.732 3.403 7.1962 3.403 5.789 5.3905 2.8469 2 2.2269 8.27 10.0021 9.4651 6.538 3.732 2 7.3976 5.9582 3.6911 4.1838 6.5023 3.6964 3.7026 6.8408 4.5582 3.7104 3.934 -1.8743 -4.3743 -4.3743 -4.3743 -3.3743 -0.3743 -1.3743 -6.3743 -7.3743 -6.3743 2.6777 -0.347 1.1877 7.181 6.1743 -2.8743 -3.3743 -2.8743 -1.8743 -5.8743 -4.8743 -6.3743 -5.8743 -1.3743 -4.8743 -3.3743 -4.3743 0.1257 1.1673 -0.3916 1.6777 0.1396 1.181 1.6844 3.181 2.6843 4.181 4.6776 4.6843 5.6776 5.6843 6.181 7.6843 -2.5643 -3.6843 -2.5643 -1.2543 -6.4943 -4.2543 -6.6843 -6.4943 -1.0643 -4.2543 -2.7917 -3.482 -3.8374 -4.0643 -4.9112 -4.6843 -3.0643 -0.7543 -6.0643 -7.6843 -6.0643 1.4814 -1.0116 2.9964 -0.9669 4.3656 4.3764 5.9964 6.7943 8.22 7.9964 7.1486 8 8 3 3 3 3 3 3 3 3 3 3 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 11 11 16 17 18 19 20 21 22 23 24 25 28 28 29 30 31 32 33 34 35 37 37 38 39 40 41 31 35 26 4 5 7 8 3 9 10 6 27 29 30 31 32 33 33 34 36 36 38 39 40 41 42 42 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 995 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 15 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 8 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371F0783C00000000000000000000000000000000000000346881020000000000814000001A00000800000C14B09803320E800006008802A05200000208002420000888010688C81D373686351AA27963A5E0150FB907C8ECBCCE20000108000840004000021000108000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 5-hydroxy-2-(3-hydroxy-4-methoxy-phenyl)-7-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl)oxymethyl]tetrahydropyran-2-yl]oxy-chromen-4-one IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-[[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyl-2-oxanyl)oxymethyl]-2-oxanyl]oxy]-1-benzopyran-4-one IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxychromen-4-one IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxychromen-4-one IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(4-methoxy-3-oxidanyl-phenyl)-7-[6-[[6-methyl-3,4,5-tris(oxidanyl)oxan-2-yl]oxymethyl]-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-5-oxidanyl-chromen-4-one IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 5-hydroxy-2-(3-hydroxy-4-methoxy-phenyl)-7-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl)oxymethyl]tetrahydropyran-2-yl]oxy-chromone InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C28H32O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-8,10,19,21-30,32-37H,9H2,1-2H3 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 GZSOSUNBTXMUFQ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 -0.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 608.17412031 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C28H32O15 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 608.5 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=CC(=C4C(=C3)OC(=CC4=O)C5=CC(=C(C=C5)OC)O)O)O)O)O)O)O)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=CC(=C4C(=C3)OC(=CC4=O)C5=CC(=C(C=C5)OC)O)O)O)O)O)O)O)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 234 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 608.17412031 43 10 0 10 0 0 0 0 1 -1