70683923 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 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 2 2 3 3 4 5 5 6 6 7 7 7 8 8 8 9 9 9 11 12 13 14 14 14 15 15 15 16 17 17 17 18 20 20 21 21 22 23 23 24 24 25 25 26 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 13 18 10 42 16 32 19 22 59 26 60 10 11 14 10 12 15 11 12 13 33 34 16 20 35 36 21 37 38 19 18 19 22 23 24 39 25 40 27 26 41 28 29 30 31 27 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 2 2 1 2 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 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 6.0682 10.3984 7.8003 6.0682 4.3198 2.5381 9.5323 8.6663 7.8003 9.5323 8.6663 7.8003 6.9343 10.3984 8.6663 6.9343 5.2022 5.2022 6.0682 11.2644 7.8003 4.3083 4.3083 12.1304 7.8003 3.4022 3.4022 12.9965 12.1304 6.9343 8.6663 7.8003 8.6663 7.2634 10.7969 9.9998 8.8784 9.2769 11.2644 7.2634 4.3154 10.3984 2.8665 12.6865 13.5334 13.3065 12.7504 12.1304 11.5104 6.6243 6.3973 7.2443 8.3563 9.2033 8.9763 8.4203 7.8003 7.1803 3.7865 2 0.5746 -0.9254 2.5746 3.5746 3.6092 0.5505 0.5746 -0.9254 0.5746 -0.4254 1.0746 -0.4254 1.0746 1.0746 -1.9254 2.0746 2.0746 1.0746 2.5746 0.5746 -2.4254 2.6093 0.5399 1.0746 -3.4254 1.0538 2.0954 0.5746 2.0746 -3.9254 -3.9254 3.5746 1.6946 -0.7354 1.5496 1.5496 -2.508 -1.8177 -0.0454 -2.1154 -0.08 -1.5454 2.4075 0.0377 0.2646 1.1115 2.0746 2.6946 2.0746 -3.3885 -4.2354 -4.4623 -4.4623 -4.2354 -3.3885 3.5746 4.1946 3.5746 3.9254 0.8584 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 7 7 8 8 9 9 13 16 17 17 17 18 22 23 26 13 18 10 11 10 12 11 12 16 19 18 19 22 23 27 26 27 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 743 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 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 00000371E0783800000000000000000000000000000000000000306080000000000000814000001A00000800000C048098023206800006008802A05200020208002420000088014608C80C273686351E827960A5E01508B907C8ECECCE20000208000800004000041000100000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5,7-dihydroxy-2-[4-hydroxy-3,5-bis(3-methylbut-2-enyl)phenyl]-3-methoxy-chromen-4-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5,7-dihydroxy-2-[4-hydroxy-3,5-bis(3-methylbut-2-enyl)phenyl]-3-methoxy-1-benzopyran-4-one IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5,7-dihydroxy-2-[4-hydroxy-3,5-bis(3-methylbut-2-enyl)phenyl]-3-methoxychromen-4-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5,7-dihydroxy-2-[4-hydroxy-3,5-bis(3-methylbut-2-enyl)phenyl]-3-methoxychromen-4-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[3,5-bis(3-methylbut-2-enyl)-4-oxidanyl-phenyl]-3-methoxy-5,7-bis(oxidanyl)chromen-4-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5,7-dihydroxy-2-[4-hydroxy-3,5-bis(3-methylbut-2-enyl)phenyl]-3-methoxy-chromone InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C26H28O6/c1-14(2)6-8-16-10-18(11-17(23(16)29)9-7-15(3)4)25-26(31-5)24(30)22-20(28)12-19(27)13-21(22)32-25/h6-7,10-13,27-29H,8-9H2,1-5H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 OABSCYOEXNPPTI-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 6.7 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 436.18858861 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C26H28O6 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 436.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(=CCC1=CC(=CC(=C1O)CC=C(C)C)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(=CCC1=CC(=CC(=C1O)CC=C(C)C)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 96.2 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 436.18858861 32 0 0 0 0 0 0 0 1 -1