Showing NP-Card for 5-hydroxy-4',7-dimethoxyflavone-(6-C-6'')-5''-hydroxy-3''',4''',7''-trime+ (NP0024759)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-06-19 17:03:35 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-06-29 23:49:17 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0024759 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | 5-hydroxy-4',7-dimethoxyflavone-(6-C-6'')-5''-hydroxy-3''',4''',7''-trime+ | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | JEOL Database![]() | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | 5-hydroxy-4',7-dimethoxyflavone-(6-C-6'')-5''-hydroxy-3''',4''',7''-trime+ is found in Miconia cabucu (Melastomataceae). It was first documented in 2007 (Rodrigues, J., et al.). Based on a literature review very few articles have been published on 5,5''-Dihydroxy-7,7''-dimethoxy-3''',4',4'''-trimethoxy-6,6''-biflavone. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0024759 (5-hydroxy-4',7-dimethoxyflavone-(6-C-6'')-5''-hydroxy-3''',4''',7''-trime+)Mrv1652306192119033D 74 79 0 0 0 0 999 V2000 8.5394 5.6917 -8.0843 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5912 4.7487 -7.0212 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4121 4.4583 -6.3935 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1628 4.9933 -6.7026 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0296 4.6063 -5.9741 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1280 3.6830 -4.9229 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9434 3.2570 -4.1538 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0298 4.1381 -3.7229 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8777 3.6488 -2.9535 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0094 4.4145 -2.5486 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8068 2.2052 -2.6922 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7525 1.6366 -1.9682 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2728 2.4107 -1.4716 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7158 0.2471 -1.7331 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3872 -0.3508 -0.9546 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5931 -0.7302 -1.5789 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7216 -0.5783 -2.9395 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7050 0.4075 -3.2546 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6309 -1.3249 -0.8545 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4917 -1.5159 0.5174 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5508 -2.0955 1.1713 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4480 -2.3090 2.5361 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6432 -2.9256 3.1429 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9162 -2.4629 2.7954 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0533 -3.0375 3.3623 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9404 -4.0789 4.2886 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1474 -4.5419 4.7479 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.1845 -4.8886 6.1285 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6739 -4.5920 4.6154 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6268 -5.6646 5.4662 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3773 -6.3165 5.6510 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5358 -3.9987 4.0460 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3804 -1.9729 3.2735 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2238 -1.3547 2.6105 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2200 -1.0439 3.2427 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3191 -1.1293 1.1618 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2680 -0.5518 0.4342 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9028 -0.1685 1.0494 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7591 -0.5620 -2.2475 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6583 -1.9091 -1.9938 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7235 -2.7460 -2.4206 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8047 0.0219 -2.9726 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8255 1.4002 -3.1893 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8873 1.8945 -3.9072 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3865 3.1440 -4.6276 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5160 3.5321 -5.3548 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9117 5.3277 -8.9044 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5553 5.8144 -8.4721 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1984 6.6695 -7.7286 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0308 5.7101 -7.5064 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0664 5.0293 -6.2517 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0858 5.2050 -3.8951 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0836 3.3517 -1.6827 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6036 1.3041 -2.6331 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5601 0.7018 -4.2984 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7126 -0.0096 -3.1585 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5356 -1.6502 -1.3592 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0361 -1.6464 2.0864 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0382 -2.6668 3.0883 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9348 -5.9450 6.2630 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2134 -4.7504 6.4755 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5421 -4.2468 6.7418 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6685 -5.6645 6.1717 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5485 -7.1923 6.2843 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9676 -6.6699 4.6989 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5448 -4.3733 4.2819 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3108 -2.1181 4.3436 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8311 -0.3648 2.0093 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6690 -2.4547 -1.9513 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8069 -2.7509 -3.5123 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4949 -3.7672 -2.1008 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6156 -0.5707 -3.3825 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5039 2.4210 -3.8231 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4860 3.1068 -5.1081 H 0 0 0 0 0 0 0 0 0 0 0 0 6 5 2 0 0 0 0 42 39 1 0 0 0 0 5 4 1 0 0 0 0 4 3 2 0 0 0 0 14 12 1 0 0 0 0 3 46 1 0 0 0 0 15 37 2 0 0 0 0 46 45 2 0 0 0 0 45 6 1 0 0 0 0 7 6 1 0 0 0 0 37 36 1 0 0 0 0 43 44 1 0 0 0 0 23 24 2 0 0 0 0 11 9 1 0 0 0 0 24 25 1 0 0 0 0 9 8 1 0 0 0 0 25 26 2 0 0 0 0 8 7 2 0 0 0 0 26 29 1 0 0 0 0 7 44 1 0 0 0 0 29 32 2 0 0 0 0 32 23 1 0 0 0 0 22 23 1 0 0 0 0 20 36 2 0 0 0 0 3 2 1 0 0 0 0 12 11 2 0 0 0 0 2 1 1 0 0 0 0 20 19 1 0 0 0 0 9 10 2 0 0 0 0 39 14 2 0 0 0 0 12 13 1 0 0 0 0 19 16 2 0 0 0 0 39 40 1 0 0 0 0 16 15 1 0 0 0 0 40 41 1 0 0 0 0 14 15 1 0 0 0 0 34 35 2 0 0 0 0 20 21 1 0 0 0 0 37 38 1 0 0 0 0 36 34 1 0 0 0 0 16 17 1 0 0 0 0 34 33 1 0 0 0 0 26 27 1 0 0 0 0 33 22 2 0 0 0 0 29 30 1 0 0 0 0 22 21 1 0 0 0 0 30 31 1 0 0 0 0 43 11 1 0 0 0 0 27 28 1 0 0 0 0 43 42 2 0 0 0 0 17 18 1 0 0 0 0 42 72 1 0 0 0 0 19 57 1 0 0 0 0 8 52 1 0 0 0 0 33 67 1 0 0 0 0 5 51 1 0 0 0 0 4 50 1 0 0 0 0 46 74 1 0 0 0 0 45 73 1 0 0 0 0 24 58 1 0 0 0 0 25 59 1 0 0 0 0 32 66 1 0 0 0 0 1 47 1 0 0 0 0 1 48 1 0 0 0 0 1 49 1 0 0 0 0 13 53 1 0 0 0 0 41 69 1 0 0 0 0 41 70 1 0 0 0 0 41 71 1 0 0 0 0 38 68 1 0 0 0 0 31 63 1 0 0 0 0 31 64 1 0 0 0 0 31 65 1 0 0 0 0 28 60 1 0 0 0 0 28 61 1 0 0 0 0 28 62 1 0 0 0 0 18 54 1 0 0 0 0 18 55 1 0 0 0 0 18 56 1 0 0 0 0 M END 3D MOL for NP0024759 (5-hydroxy-4',7-dimethoxyflavone-(6-C-6'')-5''-hydroxy-3''',4''',7''-trime+)RDKit 3D 74 79 0 0 0 0 0 0 0 0999 V2000 8.5394 5.6917 -8.0843 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5912 4.7487 -7.0212 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4121 4.4583 -6.3935 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1628 4.9933 -6.7026 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0296 4.6063 -5.9741 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1280 3.6830 -4.9229 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9434 3.2570 -4.1538 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0298 4.1381 -3.7229 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8777 3.6488 -2.9535 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0094 4.4145 -2.5486 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8068 2.2052 -2.6922 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7525 1.6366 -1.9682 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2728 2.4107 -1.4716 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7158 0.2471 -1.7331 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3872 -0.3508 -0.9546 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5931 -0.7302 -1.5789 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7216 -0.5783 -2.9395 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7050 0.4075 -3.2546 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6309 -1.3249 -0.8545 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4917 -1.5159 0.5174 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5508 -2.0955 1.1713 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4480 -2.3090 2.5361 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6432 -2.9256 3.1429 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9162 -2.4629 2.7954 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0533 -3.0375 3.3623 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9404 -4.0789 4.2886 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1474 -4.5419 4.7479 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.1845 -4.8886 6.1285 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6739 -4.5920 4.6154 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6268 -5.6646 5.4662 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3773 -6.3165 5.6510 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5358 -3.9987 4.0460 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3804 -1.9729 3.2735 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2238 -1.3547 2.6105 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2200 -1.0439 3.2427 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3191 -1.1293 1.1618 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2680 -0.5518 0.4342 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9028 -0.1685 1.0494 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7591 -0.5620 -2.2475 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6583 -1.9091 -1.9938 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7235 -2.7460 -2.4206 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8047 0.0219 -2.9726 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8255 1.4002 -3.1893 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8873 1.8945 -3.9072 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3865 3.1440 -4.6276 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5160 3.5321 -5.3548 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9117 5.3277 -8.9044 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5553 5.8144 -8.4721 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1984 6.6695 -7.7286 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0308 5.7101 -7.5064 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0664 5.0293 -6.2517 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0858 5.2050 -3.8951 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0836 3.3517 -1.6827 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6036 1.3041 -2.6331 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5601 0.7018 -4.2984 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7126 -0.0096 -3.1585 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5356 -1.6502 -1.3592 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0361 -1.6464 2.0864 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0382 -2.6668 3.0883 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9348 -5.9450 6.2630 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2134 -4.7504 6.4755 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5421 -4.2468 6.7418 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6685 -5.6645 6.1717 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5485 -7.1923 6.2843 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9676 -6.6699 4.6989 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5448 -4.3733 4.2819 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3108 -2.1181 4.3436 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8311 -0.3648 2.0093 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6690 -2.4547 -1.9513 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8069 -2.7509 -3.5123 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4949 -3.7672 -2.1008 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6156 -0.5707 -3.3825 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5039 2.4210 -3.8231 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4860 3.1068 -5.1081 H 0 0 0 0 0 0 0 0 0 0 0 0 6 5 2 0 42 39 1 0 5 4 1 0 4 3 2 0 14 12 1 0 3 46 1 0 15 37 2 0 46 45 2 0 45 6 1 0 7 6 1 0 37 36 1 0 43 44 1 0 23 24 2 0 11 9 1 0 24 25 1 0 9 8 1 0 25 26 2 0 8 7 2 0 26 29 1 0 7 44 1 0 29 32 2 0 32 23 1 0 22 23 1 0 20 36 2 0 3 2 1 0 12 11 2 0 2 1 1 0 20 19 1 0 9 10 2 0 39 14 2 0 12 13 1 0 19 16 2 0 39 40 1 0 16 15 1 0 40 41 1 0 14 15 1 0 34 35 2 0 20 21 1 0 37 38 1 0 36 34 1 0 16 17 1 0 34 33 1 0 26 27 1 0 33 22 2 0 29 30 1 0 22 21 1 0 30 31 1 0 43 11 1 0 27 28 1 0 43 42 2 0 17 18 1 0 42 72 1 0 19 57 1 0 8 52 1 0 33 67 1 0 5 51 1 0 4 50 1 0 46 74 1 0 45 73 1 0 24 58 1 0 25 59 1 0 32 66 1 0 1 47 1 0 1 48 1 0 1 49 1 0 13 53 1 0 41 69 1 0 41 70 1 0 41 71 1 0 38 68 1 0 31 63 1 0 31 64 1 0 31 65 1 0 28 60 1 0 28 61 1 0 28 62 1 0 18 54 1 0 18 55 1 0 18 56 1 0 M END 3D SDF for NP0024759 (5-hydroxy-4',7-dimethoxyflavone-(6-C-6'')-5''-hydroxy-3''',4''',7''-trime+)Mrv1652306192119033D 74 79 0 0 0 0 999 V2000 8.5394 5.6917 -8.0843 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5912 4.7487 -7.0212 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4121 4.4583 -6.3935 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1628 4.9933 -6.7026 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0296 4.6063 -5.9741 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1280 3.6830 -4.9229 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9434 3.2570 -4.1538 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0298 4.1381 -3.7229 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8777 3.6488 -2.9535 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0094 4.4145 -2.5486 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8068 2.2052 -2.6922 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7525 1.6366 -1.9682 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2728 2.4107 -1.4716 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7158 0.2471 -1.7331 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3872 -0.3508 -0.9546 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5931 -0.7302 -1.5789 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7216 -0.5783 -2.9395 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7050 0.4075 -3.2546 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6309 -1.3249 -0.8545 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4917 -1.5159 0.5174 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5508 -2.0955 1.1713 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4480 -2.3090 2.5361 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6432 -2.9256 3.1429 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9162 -2.4629 2.7954 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0533 -3.0375 3.3623 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9404 -4.0789 4.2886 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1474 -4.5419 4.7479 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.1845 -4.8886 6.1285 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6739 -4.5920 4.6154 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6268 -5.6646 5.4662 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3773 -6.3165 5.6510 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5358 -3.9987 4.0460 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3804 -1.9729 3.2735 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2238 -1.3547 2.6105 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2200 -1.0439 3.2427 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3191 -1.1293 1.1618 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2680 -0.5518 0.4342 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9028 -0.1685 1.0494 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7591 -0.5620 -2.2475 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6583 -1.9091 -1.9938 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7235 -2.7460 -2.4206 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8047 0.0219 -2.9726 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8255 1.4002 -3.1893 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8873 1.8945 -3.9072 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3865 3.1440 -4.6276 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5160 3.5321 -5.3548 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9117 5.3277 -8.9044 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5553 5.8144 -8.4721 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1984 6.6695 -7.7286 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0308 5.7101 -7.5064 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0664 5.0293 -6.2517 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0858 5.2050 -3.8951 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0836 3.3517 -1.6827 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6036 1.3041 -2.6331 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5601 0.7018 -4.2984 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7126 -0.0096 -3.1585 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5356 -1.6502 -1.3592 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0361 -1.6464 2.0864 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0382 -2.6668 3.0883 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9348 -5.9450 6.2630 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2134 -4.7504 6.4755 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5421 -4.2468 6.7418 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6685 -5.6645 6.1717 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5485 -7.1923 6.2843 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9676 -6.6699 4.6989 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5448 -4.3733 4.2819 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3108 -2.1181 4.3436 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8311 -0.3648 2.0093 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6690 -2.4547 -1.9513 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8069 -2.7509 -3.5123 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4949 -3.7672 -2.1008 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6156 -0.5707 -3.3825 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5039 2.4210 -3.8231 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4860 3.1068 -5.1081 H 0 0 0 0 0 0 0 0 0 0 0 0 6 5 2 0 0 0 0 42 39 1 0 0 0 0 5 4 1 0 0 0 0 4 3 2 0 0 0 0 14 12 1 0 0 0 0 3 46 1 0 0 0 0 15 37 2 0 0 0 0 46 45 2 0 0 0 0 45 6 1 0 0 0 0 7 6 1 0 0 0 0 37 36 1 0 0 0 0 43 44 1 0 0 0 0 23 24 2 0 0 0 0 11 9 1 0 0 0 0 24 25 1 0 0 0 0 9 8 1 0 0 0 0 25 26 2 0 0 0 0 8 7 2 0 0 0 0 26 29 1 0 0 0 0 7 44 1 0 0 0 0 29 32 2 0 0 0 0 32 23 1 0 0 0 0 22 23 1 0 0 0 0 20 36 2 0 0 0 0 3 2 1 0 0 0 0 12 11 2 0 0 0 0 2 1 1 0 0 0 0 20 19 1 0 0 0 0 9 10 2 0 0 0 0 39 14 2 0 0 0 0 12 13 1 0 0 0 0 19 16 2 0 0 0 0 39 40 1 0 0 0 0 16 15 1 0 0 0 0 40 41 1 0 0 0 0 14 15 1 0 0 0 0 34 35 2 0 0 0 0 20 21 1 0 0 0 0 37 38 1 0 0 0 0 36 34 1 0 0 0 0 16 17 1 0 0 0 0 34 33 1 0 0 0 0 26 27 1 0 0 0 0 33 22 2 0 0 0 0 29 30 1 0 0 0 0 22 21 1 0 0 0 0 30 31 1 0 0 0 0 43 11 1 0 0 0 0 27 28 1 0 0 0 0 43 42 2 0 0 0 0 17 18 1 0 0 0 0 42 72 1 0 0 0 0 19 57 1 0 0 0 0 8 52 1 0 0 0 0 33 67 1 0 0 0 0 5 51 1 0 0 0 0 4 50 1 0 0 0 0 46 74 1 0 0 0 0 45 73 1 0 0 0 0 24 58 1 0 0 0 0 25 59 1 0 0 0 0 32 66 1 0 0 0 0 1 47 1 0 0 0 0 1 48 1 0 0 0 0 1 49 1 0 0 0 0 13 53 1 0 0 0 0 41 69 1 0 0 0 0 41 70 1 0 0 0 0 41 71 1 0 0 0 0 38 68 1 0 0 0 0 31 63 1 0 0 0 0 31 64 1 0 0 0 0 31 65 1 0 0 0 0 28 60 1 0 0 0 0 28 61 1 0 0 0 0 28 62 1 0 0 0 0 18 54 1 0 0 0 0 18 55 1 0 0 0 0 18 56 1 0 0 0 0 M END > <DATABASE_ID> NP0024759 > <DATABASE_NAME> NP-MRD > <SMILES> [H]OC1=C(C(OC([H])([H])[H])=C([H])C2=C1C(=O)C([H])=C(O2)C1=C([H])C([H])=C(OC([H])([H])[H])C(OC([H])([H])[H])=C1[H])C1=C(OC([H])([H])[H])C([H])=C2OC(=C([H])C(=O)C2=C1O[H])C1=C([H])C([H])=C(OC([H])([H])[H])C([H])=C1[H] > <INCHI_IDENTIFIER> InChI=1S/C35H28O11/c1-40-19-9-6-17(7-10-19)23-13-20(36)30-28(45-23)15-26(43-4)32(34(30)38)33-27(44-5)16-29-31(35(33)39)21(37)14-24(46-29)18-8-11-22(41-2)25(12-18)42-3/h6-16,38-39H,1-5H3 > <INCHI_KEY> QGKZPGHRXANIDL-UHFFFAOYSA-N > <FORMULA> C35H28O11 > <MOLECULAR_WEIGHT> 624.598 > <EXACT_MASS> 624.163161722 > <JCHEM_ACCEPTOR_COUNT> 11 > <JCHEM_ATOM_COUNT> 74 > <JCHEM_AVERAGE_POLARIZABILITY> 67.24987408874796 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 2 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> 2-(3,4-dimethoxyphenyl)-5,5'-dihydroxy-7,7'-dimethoxy-2'-(4-methoxyphenyl)-4H,4'H-[6,6'-bichromene]-4,4'-dione > <ALOGPS_LOGP> 4.86 > <JCHEM_LOGP> 5.513262771666666 > <ALOGPS_LOGS> -5.31 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 6 > <JCHEM_PHYSIOLOGICAL_CHARGE> -1 > <JCHEM_PKA> 7.41129637536363 > <JCHEM_PKA_STRONGEST_ACIDIC> 6.577358741442195 > <JCHEM_PKA_STRONGEST_BASIC> -4.27265081463689 > <JCHEM_POLAR_SURFACE_AREA> 139.21 > <JCHEM_REFRACTIVITY> 169.29839999999996 > <JCHEM_ROTATABLE_BOND_COUNT> 7 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 3.06e-03 g/l > <JCHEM_TRADITIONAL_IUPAC> 2-(3,4-dimethoxyphenyl)-5,5'-dihydroxy-7,7'-dimethoxy-2'-(4-methoxyphenyl)-[6,6'-bichromene]-4,4'-dione > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0024759 (5-hydroxy-4',7-dimethoxyflavone-(6-C-6'')-5''-hydroxy-3''',4''',7''-trime+)RDKit 3D 74 79 0 0 0 0 0 0 0 0999 V2000 8.5394 5.6917 -8.0843 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5912 4.7487 -7.0212 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4121 4.4583 -6.3935 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1628 4.9933 -6.7026 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0296 4.6063 -5.9741 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1280 3.6830 -4.9229 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9434 3.2570 -4.1538 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0298 4.1381 -3.7229 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8777 3.6488 -2.9535 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0094 4.4145 -2.5486 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8068 2.2052 -2.6922 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7525 1.6366 -1.9682 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2728 2.4107 -1.4716 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7158 0.2471 -1.7331 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3872 -0.3508 -0.9546 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5931 -0.7302 -1.5789 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7216 -0.5783 -2.9395 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7050 0.4075 -3.2546 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6309 -1.3249 -0.8545 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4917 -1.5159 0.5174 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5508 -2.0955 1.1713 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4480 -2.3090 2.5361 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6432 -2.9256 3.1429 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9162 -2.4629 2.7954 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0533 -3.0375 3.3623 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9404 -4.0789 4.2886 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1474 -4.5419 4.7479 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.1845 -4.8886 6.1285 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6739 -4.5920 4.6154 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6268 -5.6646 5.4662 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3773 -6.3165 5.6510 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5358 -3.9987 4.0460 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3804 -1.9729 3.2735 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2238 -1.3547 2.6105 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2200 -1.0439 3.2427 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3191 -1.1293 1.1618 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2680 -0.5518 0.4342 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9028 -0.1685 1.0494 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7591 -0.5620 -2.2475 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6583 -1.9091 -1.9938 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7235 -2.7460 -2.4206 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8047 0.0219 -2.9726 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8255 1.4002 -3.1893 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8873 1.8945 -3.9072 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3865 3.1440 -4.6276 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5160 3.5321 -5.3548 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9117 5.3277 -8.9044 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5553 5.8144 -8.4721 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1984 6.6695 -7.7286 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0308 5.7101 -7.5064 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0664 5.0293 -6.2517 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0858 5.2050 -3.8951 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0836 3.3517 -1.6827 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6036 1.3041 -2.6331 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5601 0.7018 -4.2984 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7126 -0.0096 -3.1585 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5356 -1.6502 -1.3592 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0361 -1.6464 2.0864 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0382 -2.6668 3.0883 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9348 -5.9450 6.2630 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2134 -4.7504 6.4755 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5421 -4.2468 6.7418 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6685 -5.6645 6.1717 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5485 -7.1923 6.2843 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9676 -6.6699 4.6989 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5448 -4.3733 4.2819 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3108 -2.1181 4.3436 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8311 -0.3648 2.0093 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6690 -2.4547 -1.9513 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8069 -2.7509 -3.5123 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4949 -3.7672 -2.1008 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6156 -0.5707 -3.3825 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5039 2.4210 -3.8231 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4860 3.1068 -5.1081 H 0 0 0 0 0 0 0 0 0 0 0 0 6 5 2 0 42 39 1 0 5 4 1 0 4 3 2 0 14 12 1 0 3 46 1 0 15 37 2 0 46 45 2 0 45 6 1 0 7 6 1 0 37 36 1 0 43 44 1 0 23 24 2 0 11 9 1 0 24 25 1 0 9 8 1 0 25 26 2 0 8 7 2 0 26 29 1 0 7 44 1 0 29 32 2 0 32 23 1 0 22 23 1 0 20 36 2 0 3 2 1 0 12 11 2 0 2 1 1 0 20 19 1 0 9 10 2 0 39 14 2 0 12 13 1 0 19 16 2 0 39 40 1 0 16 15 1 0 40 41 1 0 14 15 1 0 34 35 2 0 20 21 1 0 37 38 1 0 36 34 1 0 16 17 1 0 34 33 1 0 26 27 1 0 33 22 2 0 29 30 1 0 22 21 1 0 30 31 1 0 43 11 1 0 27 28 1 0 43 42 2 0 17 18 1 0 42 72 1 0 19 57 1 0 8 52 1 0 33 67 1 0 5 51 1 0 4 50 1 0 46 74 1 0 45 73 1 0 24 58 1 0 25 59 1 0 32 66 1 0 1 47 1 0 1 48 1 0 1 49 1 0 13 53 1 0 41 69 1 0 41 70 1 0 41 71 1 0 38 68 1 0 31 63 1 0 31 64 1 0 31 65 1 0 28 60 1 0 28 61 1 0 28 62 1 0 18 54 1 0 18 55 1 0 18 56 1 0 M END PDB for NP0024759 (5-hydroxy-4',7-dimethoxyflavone-(6-C-6'')-5''-hydroxy-3''',4''',7''-trime+)HEADER PROTEIN 19-JUN-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 19-JUN-21 0 HETATM 1 C UNK 0 8.539 5.692 -8.084 0.00 0.00 C+0 HETATM 2 O UNK 0 8.591 4.749 -7.021 0.00 0.00 O+0 HETATM 3 C UNK 0 7.412 4.458 -6.394 0.00 0.00 C+0 HETATM 4 C UNK 0 6.163 4.993 -6.703 0.00 0.00 C+0 HETATM 5 C UNK 0 5.030 4.606 -5.974 0.00 0.00 C+0 HETATM 6 C UNK 0 5.128 3.683 -4.923 0.00 0.00 C+0 HETATM 7 C UNK 0 3.943 3.257 -4.154 0.00 0.00 C+0 HETATM 8 C UNK 0 3.030 4.138 -3.723 0.00 0.00 C+0 HETATM 9 C UNK 0 1.878 3.649 -2.954 0.00 0.00 C+0 HETATM 10 O UNK 0 1.009 4.415 -2.549 0.00 0.00 O+0 HETATM 11 C UNK 0 1.807 2.205 -2.692 0.00 0.00 C+0 HETATM 12 C UNK 0 0.753 1.637 -1.968 0.00 0.00 C+0 HETATM 13 O UNK 0 -0.273 2.411 -1.472 0.00 0.00 O+0 HETATM 14 C UNK 0 0.716 0.247 -1.733 0.00 0.00 C+0 HETATM 15 C UNK 0 -0.387 -0.351 -0.955 0.00 0.00 C+0 HETATM 16 C UNK 0 -1.593 -0.730 -1.579 0.00 0.00 C+0 HETATM 17 O UNK 0 -1.722 -0.578 -2.939 0.00 0.00 O+0 HETATM 18 C UNK 0 -2.705 0.408 -3.255 0.00 0.00 C+0 HETATM 19 C UNK 0 -2.631 -1.325 -0.855 0.00 0.00 C+0 HETATM 20 C UNK 0 -2.492 -1.516 0.517 0.00 0.00 C+0 HETATM 21 O UNK 0 -3.551 -2.095 1.171 0.00 0.00 O+0 HETATM 22 C UNK 0 -3.448 -2.309 2.536 0.00 0.00 C+0 HETATM 23 C UNK 0 -4.643 -2.926 3.143 0.00 0.00 C+0 HETATM 24 C UNK 0 -5.916 -2.463 2.795 0.00 0.00 C+0 HETATM 25 C UNK 0 -7.053 -3.038 3.362 0.00 0.00 C+0 HETATM 26 C UNK 0 -6.940 -4.079 4.289 0.00 0.00 C+0 HETATM 27 O UNK 0 -8.147 -4.542 4.748 0.00 0.00 O+0 HETATM 28 C UNK 0 -8.184 -4.889 6.128 0.00 0.00 C+0 HETATM 29 C UNK 0 -5.674 -4.592 4.615 0.00 0.00 C+0 HETATM 30 O UNK 0 -5.627 -5.665 5.466 0.00 0.00 O+0 HETATM 31 C UNK 0 -4.377 -6.316 5.651 0.00 0.00 C+0 HETATM 32 C UNK 0 -4.536 -3.999 4.046 0.00 0.00 C+0 HETATM 33 C UNK 0 -2.380 -1.973 3.273 0.00 0.00 C+0 HETATM 34 C UNK 0 -1.224 -1.355 2.611 0.00 0.00 C+0 HETATM 35 O UNK 0 -0.220 -1.044 3.243 0.00 0.00 O+0 HETATM 36 C UNK 0 -1.319 -1.129 1.162 0.00 0.00 C+0 HETATM 37 C UNK 0 -0.268 -0.552 0.434 0.00 0.00 C+0 HETATM 38 O UNK 0 0.903 -0.169 1.049 0.00 0.00 O+0 HETATM 39 C UNK 0 1.759 -0.562 -2.248 0.00 0.00 C+0 HETATM 40 O UNK 0 1.658 -1.909 -1.994 0.00 0.00 O+0 HETATM 41 C UNK 0 2.724 -2.746 -2.421 0.00 0.00 C+0 HETATM 42 C UNK 0 2.805 0.022 -2.973 0.00 0.00 C+0 HETATM 43 C UNK 0 2.825 1.400 -3.189 0.00 0.00 C+0 HETATM 44 O UNK 0 3.887 1.895 -3.907 0.00 0.00 O+0 HETATM 45 C UNK 0 6.386 3.144 -4.628 0.00 0.00 C+0 HETATM 46 C UNK 0 7.516 3.532 -5.355 0.00 0.00 C+0 HETATM 47 H UNK 0 7.912 5.328 -8.904 0.00 0.00 H+0 HETATM 48 H UNK 0 9.555 5.814 -8.472 0.00 0.00 H+0 HETATM 49 H UNK 0 8.198 6.670 -7.729 0.00 0.00 H+0 HETATM 50 H UNK 0 6.031 5.710 -7.506 0.00 0.00 H+0 HETATM 51 H UNK 0 4.066 5.029 -6.252 0.00 0.00 H+0 HETATM 52 H UNK 0 3.086 5.205 -3.895 0.00 0.00 H+0 HETATM 53 H UNK 0 -0.084 3.352 -1.683 0.00 0.00 H+0 HETATM 54 H UNK 0 -2.604 1.304 -2.633 0.00 0.00 H+0 HETATM 55 H UNK 0 -2.560 0.702 -4.298 0.00 0.00 H+0 HETATM 56 H UNK 0 -3.713 -0.010 -3.159 0.00 0.00 H+0 HETATM 57 H UNK 0 -3.536 -1.650 -1.359 0.00 0.00 H+0 HETATM 58 H UNK 0 -6.036 -1.646 2.086 0.00 0.00 H+0 HETATM 59 H UNK 0 -8.038 -2.667 3.088 0.00 0.00 H+0 HETATM 60 H UNK 0 -7.935 -5.945 6.263 0.00 0.00 H+0 HETATM 61 H UNK 0 -9.213 -4.750 6.476 0.00 0.00 H+0 HETATM 62 H UNK 0 -7.542 -4.247 6.742 0.00 0.00 H+0 HETATM 63 H UNK 0 -3.668 -5.665 6.172 0.00 0.00 H+0 HETATM 64 H UNK 0 -4.548 -7.192 6.284 0.00 0.00 H+0 HETATM 65 H UNK 0 -3.968 -6.670 4.699 0.00 0.00 H+0 HETATM 66 H UNK 0 -3.545 -4.373 4.282 0.00 0.00 H+0 HETATM 67 H UNK 0 -2.311 -2.118 4.344 0.00 0.00 H+0 HETATM 68 H UNK 0 0.831 -0.365 2.009 0.00 0.00 H+0 HETATM 69 H UNK 0 3.669 -2.455 -1.951 0.00 0.00 H+0 HETATM 70 H UNK 0 2.807 -2.751 -3.512 0.00 0.00 H+0 HETATM 71 H UNK 0 2.495 -3.767 -2.101 0.00 0.00 H+0 HETATM 72 H UNK 0 3.616 -0.571 -3.382 0.00 0.00 H+0 HETATM 73 H UNK 0 6.504 2.421 -3.823 0.00 0.00 H+0 HETATM 74 H UNK 0 8.486 3.107 -5.108 0.00 0.00 H+0 CONECT 1 2 47 48 49 CONECT 2 3 1 CONECT 3 4 46 2 CONECT 4 5 3 50 CONECT 5 6 4 51 CONECT 6 5 45 7 CONECT 7 6 8 44 CONECT 8 9 7 52 CONECT 9 11 8 10 CONECT 10 9 CONECT 11 9 12 43 CONECT 12 14 11 13 CONECT 13 12 53 CONECT 14 12 39 15 CONECT 15 37 16 14 CONECT 16 19 15 17 CONECT 17 16 18 CONECT 18 17 54 55 56 CONECT 19 20 16 57 CONECT 20 36 19 21 CONECT 21 20 22 CONECT 22 23 33 21 CONECT 23 24 32 22 CONECT 24 23 25 58 CONECT 25 24 26 59 CONECT 26 25 29 27 CONECT 27 26 28 CONECT 28 27 60 61 62 CONECT 29 26 32 30 CONECT 30 29 31 CONECT 31 30 63 64 65 CONECT 32 29 23 66 CONECT 33 34 22 67 CONECT 34 35 36 33 CONECT 35 34 CONECT 36 37 20 34 CONECT 37 15 36 38 CONECT 38 37 68 CONECT 39 42 14 40 CONECT 40 39 41 CONECT 41 40 69 70 71 CONECT 42 39 43 72 CONECT 43 44 11 42 CONECT 44 43 7 CONECT 45 46 6 73 CONECT 46 3 45 74 CONECT 47 1 CONECT 48 1 CONECT 49 1 CONECT 50 4 CONECT 51 5 CONECT 52 8 CONECT 53 13 CONECT 54 18 CONECT 55 18 CONECT 56 18 CONECT 57 19 CONECT 58 24 CONECT 59 25 CONECT 60 28 CONECT 61 28 CONECT 62 28 CONECT 63 31 CONECT 64 31 CONECT 65 31 CONECT 66 32 CONECT 67 33 CONECT 68 38 CONECT 69 41 CONECT 70 41 CONECT 71 41 CONECT 72 42 CONECT 73 45 CONECT 74 46 MASTER 0 0 0 0 0 0 0 0 74 0 158 0 END 3D PDB for NP0024759 (5-hydroxy-4',7-dimethoxyflavone-(6-C-6'')-5''-hydroxy-3''',4''',7''-trime+)SMILES for NP0024759 (5-hydroxy-4',7-dimethoxyflavone-(6-C-6'')-5''-hydroxy-3''',4''',7''-trime+)[H]OC1=C(C(OC([H])([H])[H])=C([H])C2=C1C(=O)C([H])=C(O2)C1=C([H])C([H])=C(OC([H])([H])[H])C(OC([H])([H])[H])=C1[H])C1=C(OC([H])([H])[H])C([H])=C2OC(=C([H])C(=O)C2=C1O[H])C1=C([H])C([H])=C(OC([H])([H])[H])C([H])=C1[H] INCHI for NP0024759 (5-hydroxy-4',7-dimethoxyflavone-(6-C-6'')-5''-hydroxy-3''',4''',7''-trime+)InChI=1S/C35H28O11/c1-40-19-9-6-17(7-10-19)23-13-20(36)30-28(45-23)15-26(43-4)32(34(30)38)33-27(44-5)16-29-31(35(33)39)21(37)14-24(46-29)18-8-11-22(41-2)25(12-18)42-3/h6-16,38-39H,1-5H3 Structure for NP0024759 (5-hydroxy-4',7-dimethoxyflavone-(6-C-6'')-5''-hydroxy-3''',4''',7''-trime+)3D Structure for NP0024759 (5-hydroxy-4',7-dimethoxyflavone-(6-C-6'')-5''-hydroxy-3''',4''',7''-trime+) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C35H28O11 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 624.5980 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 624.16316 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | 2-(3,4-dimethoxyphenyl)-5,5'-dihydroxy-7,7'-dimethoxy-2'-(4-methoxyphenyl)-4H,4'H-[6,6'-bichromene]-4,4'-dione | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | 2-(3,4-dimethoxyphenyl)-5,5'-dihydroxy-7,7'-dimethoxy-2'-(4-methoxyphenyl)-[6,6'-bichromene]-4,4'-dione | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | [H]OC1=C(C(OC([H])([H])[H])=C([H])C2=C1C(=O)C([H])=C(O2)C1=C([H])C([H])=C(OC([H])([H])[H])C(OC([H])([H])[H])=C1[H])C1=C(OC([H])([H])[H])C([H])=C2OC(=C([H])C(=O)C2=C1O[H])C1=C([H])C([H])=C(OC([H])([H])[H])C([H])=C1[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C35H28O11/c1-40-19-9-6-17(7-10-19)23-13-20(36)30-28(45-23)15-26(43-4)32(34(30)38)33-27(44-5)16-29-31(35(33)39)21(37)14-24(46-29)18-8-11-22(41-2)25(12-18)42-3/h6-16,38-39H,1-5H3 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | QGKZPGHRXANIDL-UHFFFAOYSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species of Origin |
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Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Properties |
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Predicted Properties |
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External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | 28284221 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 102321525 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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