Showing NP-Card for Calyxin J (NP0025500)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-06-19 17:36:37 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-06-29 23:50:30 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0025500 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Calyxin J | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | (4R,12R,13S,14S,16S,18R)-4,12,14-tris(4-hydroxyphenyl)-16-[2-(4-hydroxyphenyl)ethyl]-8-methoxy-3,11,15-trioxatetracyclo[8.8.0.0²,⁷.0¹³,¹⁸]Octadeca-1(10),2(7),8-trien-6-one belongs to the class of organic compounds known as pyranoflavonoids. Pyranoflavonoids are compounds containing a pyran ring fused to a 2-phenyl-1,4-benzopyran skeleton. Calyxin J is found in Alpinia blepharocalyx and Alpinia roxburghii. It was first documented in 2001 (Tezuka, Y., et al.). Based on a literature review very few articles have been published on (4R,12R,13S,14S,16S,18R)-4,12,14-tris(4-hydroxyphenyl)-16-[2-(4-hydroxyphenyl)ethyl]-8-methoxy-3,11,15-trioxatetracyclo[8.8.0.0²,⁷.0¹³,¹⁸]Octadeca-1(10),2(7),8-trien-6-one. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0025500 (Calyxin J)Mrv1652306192119363D 89 96 0 0 0 0 999 V2000 -5.7416 2.2851 2.9229 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7872 1.3363 3.4013 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6875 1.3125 2.5883 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7202 0.4664 1.4795 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6051 0.3492 0.6482 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4544 1.1013 0.8771 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3918 1.8472 2.0711 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5116 1.9935 2.9069 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3851 2.8912 4.0883 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3501 3.2301 4.7658 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0153 3.4498 4.3778 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0198 2.4901 3.8199 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4779 2.8597 4.0319 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4576 1.9068 3.6931 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8162 2.1817 3.8500 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2137 3.4163 4.3418 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5535 3.6612 4.4518 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2700 4.3776 4.6866 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9061 4.0996 4.5304 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1750 2.3935 2.4004 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2882 0.9923 -0.0789 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3197 2.3286 -0.5375 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6070 2.0414 -1.3129 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2076 3.3420 -1.8656 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6698 3.1808 -2.3089 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6062 2.9702 -1.1407 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2845 1.7538 -0.9790 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0865 1.5362 0.1434 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2042 2.5301 1.1064 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9317 2.2608 2.2287 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5728 3.7574 0.9447 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7791 3.9783 -0.1803 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3376 1.1804 -2.4187 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7317 -0.0802 -2.0668 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7158 -0.8537 -3.3657 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0129 -0.3846 -4.4876 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0007 -1.1134 -5.6796 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7063 -2.3078 -5.7592 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7060 -3.0593 -6.8973 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4398 -2.7731 -4.6763 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4486 -2.0470 -3.4839 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6264 0.1871 -1.3692 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4826 -1.0195 -0.9485 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9362 -1.9433 -2.0622 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4742 -3.2681 -2.1208 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8779 -4.1197 -3.1533 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7598 -3.6536 -4.1224 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1655 -4.4471 -5.1547 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2554 -2.3585 -4.0680 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8454 -1.5057 -3.0423 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7224 -0.5533 -0.3665 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2042 1.9333 1.9945 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5268 2.3813 3.6785 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2927 3.2730 2.7702 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6090 -0.1259 1.2745 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9606 4.4372 3.9050 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8994 3.5559 5.4619 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1198 1.4957 4.2731 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1636 0.9387 3.2914 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5547 1.4326 3.5773 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6634 4.4645 4.9914 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5705 5.3505 5.0636 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1934 4.8756 4.7984 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4780 0.4341 0.4815 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4018 2.8606 -1.1717 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5558 2.9961 0.2942 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3209 1.5435 -0.6465 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1322 4.1403 -1.1179 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6255 3.6638 -2.7388 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9887 4.0858 -2.8412 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7577 2.3568 -3.0272 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1757 0.9607 -1.7154 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5966 0.5872 0.2771 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6101 2.8521 2.9394 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6788 4.5416 1.6868 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2791 4.9374 -0.2933 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4078 -0.5909 -1.3676 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5322 0.5550 -4.4337 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5667 -0.7355 -6.5244 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0976 -2.6445 -7.5310 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9995 -3.6998 -4.7582 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0298 -2.4249 -2.6466 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2405 0.8331 -2.0152 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9573 -1.6127 -0.1867 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7829 -3.6452 -1.3710 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4916 -5.1332 -3.1866 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6674 -5.2798 -5.1099 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9520 -2.0100 -4.8242 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2402 -0.4926 -3.0099 H 0 0 0 0 0 0 0 0 0 0 0 0 21 22 1 0 0 0 0 42 34 1 0 0 0 0 34 33 1 0 0 0 0 33 23 1 0 0 0 0 23 22 1 0 0 0 0 31 32 2 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 34 35 1 0 0 0 0 32 26 1 0 0 0 0 42 43 1 0 0 0 0 51 43 1 0 0 0 0 38 39 1 0 0 0 0 43 44 1 0 0 0 0 29 30 1 0 0 0 0 44 45 2 0 0 0 0 37 38 1 0 0 0 0 45 46 1 0 0 0 0 8 3 2 0 0 0 0 46 47 2 0 0 0 0 47 49 1 0 0 0 0 3 4 1 0 0 0 0 49 50 2 0 0 0 0 50 44 1 0 0 0 0 25 26 1 0 0 0 0 47 48 1 0 0 0 0 4 5 2 0 0 0 0 42 83 1 6 0 0 0 8 7 1 0 0 0 0 38 40 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 26 27 2 0 0 0 0 3 2 1 0 0 0 0 36 37 2 0 0 0 0 8 9 1 0 0 0 0 7 20 1 0 0 0 0 20 12 1 0 0 0 0 12 11 1 0 0 0 0 11 9 1 0 0 0 0 5 51 1 0 0 0 0 12 13 1 0 0 0 0 27 28 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 21 42 1 0 0 0 0 15 16 2 0 0 0 0 40 41 1 0 0 0 0 16 18 1 0 0 0 0 28 29 2 0 0 0 0 18 19 2 0 0 0 0 19 13 1 0 0 0 0 41 35 2 0 0 0 0 16 17 1 0 0 0 0 29 31 1 0 0 0 0 9 10 2 0 0 0 0 35 36 1 0 0 0 0 2 1 1 0 0 0 0 21 6 1 0 0 0 0 36 78 1 0 0 0 0 37 79 1 0 0 0 0 40 81 1 0 0 0 0 41 82 1 0 0 0 0 39 80 1 0 0 0 0 25 70 1 0 0 0 0 25 71 1 0 0 0 0 27 72 1 0 0 0 0 28 73 1 0 0 0 0 31 75 1 0 0 0 0 32 76 1 0 0 0 0 30 74 1 0 0 0 0 4 55 1 0 0 0 0 21 64 1 1 0 0 0 34 77 1 1 0 0 0 23 67 1 1 0 0 0 22 65 1 0 0 0 0 22 66 1 0 0 0 0 24 68 1 0 0 0 0 24 69 1 0 0 0 0 43 84 1 1 0 0 0 45 85 1 0 0 0 0 46 86 1 0 0 0 0 49 88 1 0 0 0 0 50 89 1 0 0 0 0 48 87 1 0 0 0 0 12 58 1 1 0 0 0 11 56 1 0 0 0 0 11 57 1 0 0 0 0 14 59 1 0 0 0 0 15 60 1 0 0 0 0 18 62 1 0 0 0 0 19 63 1 0 0 0 0 17 61 1 0 0 0 0 1 52 1 0 0 0 0 1 53 1 0 0 0 0 1 54 1 0 0 0 0 M END 3D MOL for NP0025500 (Calyxin J)RDKit 3D 89 96 0 0 0 0 0 0 0 0999 V2000 -5.7416 2.2851 2.9229 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7872 1.3363 3.4013 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6875 1.3125 2.5883 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7202 0.4664 1.4795 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6051 0.3492 0.6482 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4544 1.1013 0.8771 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3918 1.8472 2.0711 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5116 1.9935 2.9069 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3851 2.8912 4.0883 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3501 3.2301 4.7658 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0153 3.4498 4.3778 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0198 2.4901 3.8199 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4779 2.8597 4.0319 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4576 1.9068 3.6931 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8162 2.1817 3.8500 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2137 3.4163 4.3418 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5535 3.6612 4.4518 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2700 4.3776 4.6866 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9061 4.0996 4.5304 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1750 2.3935 2.4004 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2882 0.9923 -0.0789 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3197 2.3286 -0.5375 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6070 2.0414 -1.3129 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2076 3.3420 -1.8656 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6698 3.1808 -2.3089 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6062 2.9702 -1.1407 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2845 1.7538 -0.9790 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0865 1.5362 0.1434 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2042 2.5301 1.1064 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9317 2.2608 2.2287 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5728 3.7574 0.9447 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7791 3.9783 -0.1803 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3376 1.1804 -2.4187 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7317 -0.0802 -2.0668 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7158 -0.8537 -3.3657 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0129 -0.3846 -4.4876 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0007 -1.1134 -5.6796 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7063 -2.3078 -5.7592 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7060 -3.0593 -6.8973 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4398 -2.7731 -4.6763 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4486 -2.0470 -3.4839 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6264 0.1871 -1.3692 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4826 -1.0195 -0.9485 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9362 -1.9433 -2.0622 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4742 -3.2681 -2.1208 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8779 -4.1197 -3.1533 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7598 -3.6536 -4.1224 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1655 -4.4471 -5.1547 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2554 -2.3585 -4.0680 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8454 -1.5057 -3.0423 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7224 -0.5533 -0.3665 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2042 1.9333 1.9945 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5268 2.3813 3.6785 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2927 3.2730 2.7702 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6090 -0.1259 1.2745 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9606 4.4372 3.9050 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8994 3.5559 5.4619 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1198 1.4957 4.2731 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1636 0.9387 3.2914 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5547 1.4326 3.5773 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6634 4.4645 4.9914 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5705 5.3505 5.0636 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1934 4.8756 4.7984 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4780 0.4341 0.4815 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4018 2.8606 -1.1717 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5558 2.9961 0.2942 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3209 1.5435 -0.6465 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1322 4.1403 -1.1179 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6255 3.6638 -2.7388 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9887 4.0858 -2.8412 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7577 2.3568 -3.0272 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1757 0.9607 -1.7154 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5966 0.5872 0.2771 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6101 2.8521 2.9394 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6788 4.5416 1.6868 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2791 4.9374 -0.2933 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4078 -0.5909 -1.3676 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5322 0.5550 -4.4337 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5667 -0.7355 -6.5244 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0976 -2.6445 -7.5310 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9995 -3.6998 -4.7582 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0298 -2.4249 -2.6466 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2405 0.8331 -2.0152 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9573 -1.6127 -0.1867 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7829 -3.6452 -1.3710 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4916 -5.1332 -3.1866 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6674 -5.2798 -5.1099 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9520 -2.0100 -4.8242 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2402 -0.4926 -3.0099 H 0 0 0 0 0 0 0 0 0 0 0 0 21 22 1 0 42 34 1 0 34 33 1 0 33 23 1 0 23 22 1 0 31 32 2 0 23 24 1 0 24 25 1 0 34 35 1 0 32 26 1 0 42 43 1 0 51 43 1 0 38 39 1 0 43 44 1 0 29 30 1 0 44 45 2 0 37 38 1 0 45 46 1 0 8 3 2 0 46 47 2 0 47 49 1 0 3 4 1 0 49 50 2 0 50 44 1 0 25 26 1 0 47 48 1 0 4 5 2 0 42 83 1 6 8 7 1 0 38 40 2 0 5 6 1 0 6 7 2 0 26 27 2 0 3 2 1 0 36 37 2 0 8 9 1 0 7 20 1 0 20 12 1 0 12 11 1 0 11 9 1 0 5 51 1 0 12 13 1 0 27 28 1 0 13 14 2 0 14 15 1 0 21 42 1 0 15 16 2 0 40 41 1 0 16 18 1 0 28 29 2 0 18 19 2 0 19 13 1 0 41 35 2 0 16 17 1 0 29 31 1 0 9 10 2 0 35 36 1 0 2 1 1 0 21 6 1 0 36 78 1 0 37 79 1 0 40 81 1 0 41 82 1 0 39 80 1 0 25 70 1 0 25 71 1 0 27 72 1 0 28 73 1 0 31 75 1 0 32 76 1 0 30 74 1 0 4 55 1 0 21 64 1 1 34 77 1 1 23 67 1 1 22 65 1 0 22 66 1 0 24 68 1 0 24 69 1 0 43 84 1 1 45 85 1 0 46 86 1 0 49 88 1 0 50 89 1 0 48 87 1 0 12 58 1 1 11 56 1 0 11 57 1 0 14 59 1 0 15 60 1 0 18 62 1 0 19 63 1 0 17 61 1 0 1 52 1 0 1 53 1 0 1 54 1 0 M END 3D SDF for NP0025500 (Calyxin J)Mrv1652306192119363D 89 96 0 0 0 0 999 V2000 -5.7416 2.2851 2.9229 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7872 1.3363 3.4013 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6875 1.3125 2.5883 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7202 0.4664 1.4795 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6051 0.3492 0.6482 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4544 1.1013 0.8771 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3918 1.8472 2.0711 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5116 1.9935 2.9069 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3851 2.8912 4.0883 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3501 3.2301 4.7658 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0153 3.4498 4.3778 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0198 2.4901 3.8199 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4779 2.8597 4.0319 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4576 1.9068 3.6931 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8162 2.1817 3.8500 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2137 3.4163 4.3418 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5535 3.6612 4.4518 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2700 4.3776 4.6866 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9061 4.0996 4.5304 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1750 2.3935 2.4004 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2882 0.9923 -0.0789 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3197 2.3286 -0.5375 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6070 2.0414 -1.3129 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2076 3.3420 -1.8656 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6698 3.1808 -2.3089 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6062 2.9702 -1.1407 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2845 1.7538 -0.9790 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0865 1.5362 0.1434 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2042 2.5301 1.1064 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9317 2.2608 2.2287 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5728 3.7574 0.9447 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7791 3.9783 -0.1803 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3376 1.1804 -2.4187 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7317 -0.0802 -2.0668 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7158 -0.8537 -3.3657 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0129 -0.3846 -4.4876 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0007 -1.1134 -5.6796 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7063 -2.3078 -5.7592 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7060 -3.0593 -6.8973 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4398 -2.7731 -4.6763 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4486 -2.0470 -3.4839 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6264 0.1871 -1.3692 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4826 -1.0195 -0.9485 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9362 -1.9433 -2.0622 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4742 -3.2681 -2.1208 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8779 -4.1197 -3.1533 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7598 -3.6536 -4.1224 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1655 -4.4471 -5.1547 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2554 -2.3585 -4.0680 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8454 -1.5057 -3.0423 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7224 -0.5533 -0.3665 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2042 1.9333 1.9945 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5268 2.3813 3.6785 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2927 3.2730 2.7702 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6090 -0.1259 1.2745 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9606 4.4372 3.9050 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8994 3.5559 5.4619 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1198 1.4957 4.2731 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1636 0.9387 3.2914 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5547 1.4326 3.5773 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6634 4.4645 4.9914 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5705 5.3505 5.0636 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1934 4.8756 4.7984 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4780 0.4341 0.4815 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4018 2.8606 -1.1717 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5558 2.9961 0.2942 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3209 1.5435 -0.6465 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1322 4.1403 -1.1179 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6255 3.6638 -2.7388 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9887 4.0858 -2.8412 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7577 2.3568 -3.0272 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1757 0.9607 -1.7154 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5966 0.5872 0.2771 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6101 2.8521 2.9394 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6788 4.5416 1.6868 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2791 4.9374 -0.2933 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4078 -0.5909 -1.3676 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5322 0.5550 -4.4337 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5667 -0.7355 -6.5244 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0976 -2.6445 -7.5310 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9995 -3.6998 -4.7582 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0298 -2.4249 -2.6466 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2405 0.8331 -2.0152 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9573 -1.6127 -0.1867 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7829 -3.6452 -1.3710 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4916 -5.1332 -3.1866 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6674 -5.2798 -5.1099 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9520 -2.0100 -4.8242 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2402 -0.4926 -3.0099 H 0 0 0 0 0 0 0 0 0 0 0 0 21 22 1 0 0 0 0 42 34 1 0 0 0 0 34 33 1 0 0 0 0 33 23 1 0 0 0 0 23 22 1 0 0 0 0 31 32 2 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 34 35 1 0 0 0 0 32 26 1 0 0 0 0 42 43 1 0 0 0 0 51 43 1 0 0 0 0 38 39 1 0 0 0 0 43 44 1 0 0 0 0 29 30 1 0 0 0 0 44 45 2 0 0 0 0 37 38 1 0 0 0 0 45 46 1 0 0 0 0 8 3 2 0 0 0 0 46 47 2 0 0 0 0 47 49 1 0 0 0 0 3 4 1 0 0 0 0 49 50 2 0 0 0 0 50 44 1 0 0 0 0 25 26 1 0 0 0 0 47 48 1 0 0 0 0 4 5 2 0 0 0 0 42 83 1 6 0 0 0 8 7 1 0 0 0 0 38 40 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 26 27 2 0 0 0 0 3 2 1 0 0 0 0 36 37 2 0 0 0 0 8 9 1 0 0 0 0 7 20 1 0 0 0 0 20 12 1 0 0 0 0 12 11 1 0 0 0 0 11 9 1 0 0 0 0 5 51 1 0 0 0 0 12 13 1 0 0 0 0 27 28 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 21 42 1 0 0 0 0 15 16 2 0 0 0 0 40 41 1 0 0 0 0 16 18 1 0 0 0 0 28 29 2 0 0 0 0 18 19 2 0 0 0 0 19 13 1 0 0 0 0 41 35 2 0 0 0 0 16 17 1 0 0 0 0 29 31 1 0 0 0 0 9 10 2 0 0 0 0 35 36 1 0 0 0 0 2 1 1 0 0 0 0 21 6 1 0 0 0 0 36 78 1 0 0 0 0 37 79 1 0 0 0 0 40 81 1 0 0 0 0 41 82 1 0 0 0 0 39 80 1 0 0 0 0 25 70 1 0 0 0 0 25 71 1 0 0 0 0 27 72 1 0 0 0 0 28 73 1 0 0 0 0 31 75 1 0 0 0 0 32 76 1 0 0 0 0 30 74 1 0 0 0 0 4 55 1 0 0 0 0 21 64 1 1 0 0 0 34 77 1 1 0 0 0 23 67 1 1 0 0 0 22 65 1 0 0 0 0 22 66 1 0 0 0 0 24 68 1 0 0 0 0 24 69 1 0 0 0 0 43 84 1 1 0 0 0 45 85 1 0 0 0 0 46 86 1 0 0 0 0 49 88 1 0 0 0 0 50 89 1 0 0 0 0 48 87 1 0 0 0 0 12 58 1 1 0 0 0 11 56 1 0 0 0 0 11 57 1 0 0 0 0 14 59 1 0 0 0 0 15 60 1 0 0 0 0 18 62 1 0 0 0 0 19 63 1 0 0 0 0 17 61 1 0 0 0 0 1 52 1 0 0 0 0 1 53 1 0 0 0 0 1 54 1 0 0 0 0 M END > <DATABASE_ID> NP0025500 > <DATABASE_NAME> NP-MRD > <SMILES> [H]OC1=C([H])C([H])=C(C([H])=C1[H])C([H])([H])C([H])([H])[C@]1([H])O[C@]([H])(C2=C([H])C([H])=C(O[H])C([H])=C2[H])[C@@]2([H])[C@@]([H])(OC3=C([H])C(OC([H])([H])[H])=C4C(O[C@@]([H])(C5=C([H])C([H])=C(O[H])C([H])=C5[H])C([H])([H])C4=O)=C3[C@]2([H])C1([H])[H])C1=C([H])C([H])=C(O[H])C([H])=C1[H] > <INCHI_IDENTIFIER> InChI=1S/C42H38O9/c1-48-35-22-36-37(42-39(35)33(47)21-34(50-42)24-5-13-28(44)14-6-24)32-20-31(19-4-23-2-11-27(43)12-3-23)49-40(25-7-15-29(45)16-8-25)38(32)41(51-36)26-9-17-30(46)18-10-26/h2-3,5-18,22,31-32,34,38,40-41,43-46H,4,19-21H2,1H3/t31-,32-,34+,38-,40+,41-/m0/s1 > <INCHI_KEY> VIDHFKRYBXNWLN-FKYHOBAESA-N > <FORMULA> C42H38O9 > <MOLECULAR_WEIGHT> 686.757 > <EXACT_MASS> 686.251582804 > <JCHEM_ACCEPTOR_COUNT> 9 > <JCHEM_ATOM_COUNT> 89 > <JCHEM_AVERAGE_POLARIZABILITY> 73.60381377221674 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 4 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (4R,12R,13S,14S,16S,18R)-4,12,14-tris(4-hydroxyphenyl)-16-[2-(4-hydroxyphenyl)ethyl]-8-methoxy-3,11,15-trioxatetracyclo[8.8.0.0^{2,7}.0^{13,18}]octadeca-1,7,9-trien-6-one > <ALOGPS_LOGP> 6.11 > <JCHEM_LOGP> 7.563071454333332 > <ALOGPS_LOGS> -5.81 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 8 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 9.43234326343161 > <JCHEM_PKA_STRONGEST_ACIDIC> 8.973532871819478 > <JCHEM_PKA_STRONGEST_BASIC> -4.055308718946717 > <JCHEM_POLAR_SURFACE_AREA> 134.91000000000003 > <JCHEM_REFRACTIVITY> 190.18179999999992 > <JCHEM_ROTATABLE_BOND_COUNT> 7 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 1.06e-03 g/l > <JCHEM_TRADITIONAL_IUPAC> (4R,12R,13S,14S,16S,18R)-4,12,14-tris(4-hydroxyphenyl)-16-[2-(4-hydroxyphenyl)ethyl]-8-methoxy-3,11,15-trioxatetracyclo[8.8.0.0^{2,7}.0^{13,18}]octadeca-1,7,9-trien-6-one > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0025500 (Calyxin J)RDKit 3D 89 96 0 0 0 0 0 0 0 0999 V2000 -5.7416 2.2851 2.9229 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7872 1.3363 3.4013 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6875 1.3125 2.5883 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7202 0.4664 1.4795 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6051 0.3492 0.6482 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4544 1.1013 0.8771 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3918 1.8472 2.0711 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5116 1.9935 2.9069 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3851 2.8912 4.0883 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3501 3.2301 4.7658 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0153 3.4498 4.3778 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0198 2.4901 3.8199 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4779 2.8597 4.0319 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4576 1.9068 3.6931 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8162 2.1817 3.8500 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2137 3.4163 4.3418 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5535 3.6612 4.4518 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2700 4.3776 4.6866 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9061 4.0996 4.5304 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1750 2.3935 2.4004 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2882 0.9923 -0.0789 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3197 2.3286 -0.5375 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6070 2.0414 -1.3129 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2076 3.3420 -1.8656 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6698 3.1808 -2.3089 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6062 2.9702 -1.1407 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2845 1.7538 -0.9790 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0865 1.5362 0.1434 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2042 2.5301 1.1064 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9317 2.2608 2.2287 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5728 3.7574 0.9447 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7791 3.9783 -0.1803 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3376 1.1804 -2.4187 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7317 -0.0802 -2.0668 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7158 -0.8537 -3.3657 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0129 -0.3846 -4.4876 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0007 -1.1134 -5.6796 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7063 -2.3078 -5.7592 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7060 -3.0593 -6.8973 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4398 -2.7731 -4.6763 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4486 -2.0470 -3.4839 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6264 0.1871 -1.3692 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4826 -1.0195 -0.9485 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9362 -1.9433 -2.0622 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4742 -3.2681 -2.1208 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8779 -4.1197 -3.1533 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7598 -3.6536 -4.1224 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1655 -4.4471 -5.1547 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2554 -2.3585 -4.0680 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8454 -1.5057 -3.0423 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7224 -0.5533 -0.3665 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2042 1.9333 1.9945 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5268 2.3813 3.6785 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2927 3.2730 2.7702 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6090 -0.1259 1.2745 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9606 4.4372 3.9050 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8994 3.5559 5.4619 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1198 1.4957 4.2731 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1636 0.9387 3.2914 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5547 1.4326 3.5773 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6634 4.4645 4.9914 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5705 5.3505 5.0636 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1934 4.8756 4.7984 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4780 0.4341 0.4815 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4018 2.8606 -1.1717 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5558 2.9961 0.2942 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3209 1.5435 -0.6465 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1322 4.1403 -1.1179 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6255 3.6638 -2.7388 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9887 4.0858 -2.8412 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7577 2.3568 -3.0272 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1757 0.9607 -1.7154 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5966 0.5872 0.2771 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6101 2.8521 2.9394 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6788 4.5416 1.6868 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2791 4.9374 -0.2933 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4078 -0.5909 -1.3676 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5322 0.5550 -4.4337 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5667 -0.7355 -6.5244 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0976 -2.6445 -7.5310 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9995 -3.6998 -4.7582 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0298 -2.4249 -2.6466 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2405 0.8331 -2.0152 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9573 -1.6127 -0.1867 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7829 -3.6452 -1.3710 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4916 -5.1332 -3.1866 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6674 -5.2798 -5.1099 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9520 -2.0100 -4.8242 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2402 -0.4926 -3.0099 H 0 0 0 0 0 0 0 0 0 0 0 0 21 22 1 0 42 34 1 0 34 33 1 0 33 23 1 0 23 22 1 0 31 32 2 0 23 24 1 0 24 25 1 0 34 35 1 0 32 26 1 0 42 43 1 0 51 43 1 0 38 39 1 0 43 44 1 0 29 30 1 0 44 45 2 0 37 38 1 0 45 46 1 0 8 3 2 0 46 47 2 0 47 49 1 0 3 4 1 0 49 50 2 0 50 44 1 0 25 26 1 0 47 48 1 0 4 5 2 0 42 83 1 6 8 7 1 0 38 40 2 0 5 6 1 0 6 7 2 0 26 27 2 0 3 2 1 0 36 37 2 0 8 9 1 0 7 20 1 0 20 12 1 0 12 11 1 0 11 9 1 0 5 51 1 0 12 13 1 0 27 28 1 0 13 14 2 0 14 15 1 0 21 42 1 0 15 16 2 0 40 41 1 0 16 18 1 0 28 29 2 0 18 19 2 0 19 13 1 0 41 35 2 0 16 17 1 0 29 31 1 0 9 10 2 0 35 36 1 0 2 1 1 0 21 6 1 0 36 78 1 0 37 79 1 0 40 81 1 0 41 82 1 0 39 80 1 0 25 70 1 0 25 71 1 0 27 72 1 0 28 73 1 0 31 75 1 0 32 76 1 0 30 74 1 0 4 55 1 0 21 64 1 1 34 77 1 1 23 67 1 1 22 65 1 0 22 66 1 0 24 68 1 0 24 69 1 0 43 84 1 1 45 85 1 0 46 86 1 0 49 88 1 0 50 89 1 0 48 87 1 0 12 58 1 1 11 56 1 0 11 57 1 0 14 59 1 0 15 60 1 0 18 62 1 0 19 63 1 0 17 61 1 0 1 52 1 0 1 53 1 0 1 54 1 0 M END PDB for NP0025500 (Calyxin J)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 -5.742 2.285 2.923 0.00 0.00 C+0 HETATM 2 O UNK 0 -4.787 1.336 3.401 0.00 0.00 O+0 HETATM 3 C UNK 0 -3.688 1.313 2.588 0.00 0.00 C+0 HETATM 4 C UNK 0 -3.720 0.466 1.480 0.00 0.00 C+0 HETATM 5 C UNK 0 -2.605 0.349 0.648 0.00 0.00 C+0 HETATM 6 C UNK 0 -1.454 1.101 0.877 0.00 0.00 C+0 HETATM 7 C UNK 0 -1.392 1.847 2.071 0.00 0.00 C+0 HETATM 8 C UNK 0 -2.512 1.994 2.907 0.00 0.00 C+0 HETATM 9 C UNK 0 -2.385 2.891 4.088 0.00 0.00 C+0 HETATM 10 O UNK 0 -3.350 3.230 4.766 0.00 0.00 O+0 HETATM 11 C UNK 0 -1.015 3.450 4.378 0.00 0.00 C+0 HETATM 12 C UNK 0 0.020 2.490 3.820 0.00 0.00 C+0 HETATM 13 C UNK 0 1.478 2.860 4.032 0.00 0.00 C+0 HETATM 14 C UNK 0 2.458 1.907 3.693 0.00 0.00 C+0 HETATM 15 C UNK 0 3.816 2.182 3.850 0.00 0.00 C+0 HETATM 16 C UNK 0 4.214 3.416 4.342 0.00 0.00 C+0 HETATM 17 O UNK 0 5.553 3.661 4.452 0.00 0.00 O+0 HETATM 18 C UNK 0 3.270 4.378 4.687 0.00 0.00 C+0 HETATM 19 C UNK 0 1.906 4.100 4.530 0.00 0.00 C+0 HETATM 20 O UNK 0 -0.175 2.393 2.400 0.00 0.00 O+0 HETATM 21 C UNK 0 -0.288 0.992 -0.079 0.00 0.00 C+0 HETATM 22 C UNK 0 0.320 2.329 -0.538 0.00 0.00 C+0 HETATM 23 C UNK 0 1.607 2.041 -1.313 0.00 0.00 C+0 HETATM 24 C UNK 0 2.208 3.342 -1.866 0.00 0.00 C+0 HETATM 25 C UNK 0 3.670 3.181 -2.309 0.00 0.00 C+0 HETATM 26 C UNK 0 4.606 2.970 -1.141 0.00 0.00 C+0 HETATM 27 C UNK 0 5.285 1.754 -0.979 0.00 0.00 C+0 HETATM 28 C UNK 0 6.087 1.536 0.143 0.00 0.00 C+0 HETATM 29 C UNK 0 6.204 2.530 1.106 0.00 0.00 C+0 HETATM 30 O UNK 0 6.932 2.261 2.229 0.00 0.00 O+0 HETATM 31 C UNK 0 5.573 3.757 0.945 0.00 0.00 C+0 HETATM 32 C UNK 0 4.779 3.978 -0.180 0.00 0.00 C+0 HETATM 33 O UNK 0 1.338 1.180 -2.419 0.00 0.00 O+0 HETATM 34 C UNK 0 0.732 -0.080 -2.067 0.00 0.00 C+0 HETATM 35 C UNK 0 0.716 -0.854 -3.366 0.00 0.00 C+0 HETATM 36 C UNK 0 0.013 -0.385 -4.488 0.00 0.00 C+0 HETATM 37 C UNK 0 -0.001 -1.113 -5.680 0.00 0.00 C+0 HETATM 38 C UNK 0 0.706 -2.308 -5.759 0.00 0.00 C+0 HETATM 39 O UNK 0 0.706 -3.059 -6.897 0.00 0.00 O+0 HETATM 40 C UNK 0 1.440 -2.773 -4.676 0.00 0.00 C+0 HETATM 41 C UNK 0 1.449 -2.047 -3.484 0.00 0.00 C+0 HETATM 42 C UNK 0 -0.626 0.187 -1.369 0.00 0.00 C+0 HETATM 43 C UNK 0 -1.483 -1.020 -0.949 0.00 0.00 C+0 HETATM 44 C UNK 0 -1.936 -1.943 -2.062 0.00 0.00 C+0 HETATM 45 C UNK 0 -1.474 -3.268 -2.121 0.00 0.00 C+0 HETATM 46 C UNK 0 -1.878 -4.120 -3.153 0.00 0.00 C+0 HETATM 47 C UNK 0 -2.760 -3.654 -4.122 0.00 0.00 C+0 HETATM 48 O UNK 0 -3.166 -4.447 -5.155 0.00 0.00 O+0 HETATM 49 C UNK 0 -3.255 -2.358 -4.068 0.00 0.00 C+0 HETATM 50 C UNK 0 -2.845 -1.506 -3.042 0.00 0.00 C+0 HETATM 51 O UNK 0 -2.722 -0.553 -0.367 0.00 0.00 O+0 HETATM 52 H UNK 0 -6.204 1.933 1.994 0.00 0.00 H+0 HETATM 53 H UNK 0 -6.527 2.381 3.679 0.00 0.00 H+0 HETATM 54 H UNK 0 -5.293 3.273 2.770 0.00 0.00 H+0 HETATM 55 H UNK 0 -4.609 -0.126 1.274 0.00 0.00 H+0 HETATM 56 H UNK 0 -0.961 4.437 3.905 0.00 0.00 H+0 HETATM 57 H UNK 0 -0.899 3.556 5.462 0.00 0.00 H+0 HETATM 58 H UNK 0 -0.120 1.496 4.273 0.00 0.00 H+0 HETATM 59 H UNK 0 2.164 0.939 3.291 0.00 0.00 H+0 HETATM 60 H UNK 0 4.555 1.433 3.577 0.00 0.00 H+0 HETATM 61 H UNK 0 5.663 4.465 4.991 0.00 0.00 H+0 HETATM 62 H UNK 0 3.571 5.351 5.064 0.00 0.00 H+0 HETATM 63 H UNK 0 1.193 4.876 4.798 0.00 0.00 H+0 HETATM 64 H UNK 0 0.478 0.434 0.482 0.00 0.00 H+0 HETATM 65 H UNK 0 -0.402 2.861 -1.172 0.00 0.00 H+0 HETATM 66 H UNK 0 0.556 2.996 0.294 0.00 0.00 H+0 HETATM 67 H UNK 0 2.321 1.544 -0.647 0.00 0.00 H+0 HETATM 68 H UNK 0 2.132 4.140 -1.118 0.00 0.00 H+0 HETATM 69 H UNK 0 1.626 3.664 -2.739 0.00 0.00 H+0 HETATM 70 H UNK 0 3.989 4.086 -2.841 0.00 0.00 H+0 HETATM 71 H UNK 0 3.758 2.357 -3.027 0.00 0.00 H+0 HETATM 72 H UNK 0 5.176 0.961 -1.715 0.00 0.00 H+0 HETATM 73 H UNK 0 6.597 0.587 0.277 0.00 0.00 H+0 HETATM 74 H UNK 0 6.610 2.852 2.939 0.00 0.00 H+0 HETATM 75 H UNK 0 5.679 4.542 1.687 0.00 0.00 H+0 HETATM 76 H UNK 0 4.279 4.937 -0.293 0.00 0.00 H+0 HETATM 77 H UNK 0 1.408 -0.591 -1.368 0.00 0.00 H+0 HETATM 78 H UNK 0 -0.532 0.555 -4.434 0.00 0.00 H+0 HETATM 79 H UNK 0 -0.567 -0.736 -6.524 0.00 0.00 H+0 HETATM 80 H UNK 0 0.098 -2.644 -7.531 0.00 0.00 H+0 HETATM 81 H UNK 0 2.000 -3.700 -4.758 0.00 0.00 H+0 HETATM 82 H UNK 0 2.030 -2.425 -2.647 0.00 0.00 H+0 HETATM 83 H UNK 0 -1.240 0.833 -2.015 0.00 0.00 H+0 HETATM 84 H UNK 0 -0.957 -1.613 -0.187 0.00 0.00 H+0 HETATM 85 H UNK 0 -0.783 -3.645 -1.371 0.00 0.00 H+0 HETATM 86 H UNK 0 -1.492 -5.133 -3.187 0.00 0.00 H+0 HETATM 87 H UNK 0 -2.667 -5.280 -5.110 0.00 0.00 H+0 HETATM 88 H UNK 0 -3.952 -2.010 -4.824 0.00 0.00 H+0 HETATM 89 H UNK 0 -3.240 -0.493 -3.010 0.00 0.00 H+0 CONECT 1 2 52 53 54 CONECT 2 3 1 CONECT 3 8 4 2 CONECT 4 3 5 55 CONECT 5 4 6 51 CONECT 6 5 7 21 CONECT 7 8 6 20 CONECT 8 3 7 9 CONECT 9 8 11 10 CONECT 10 9 CONECT 11 12 9 56 57 CONECT 12 20 11 13 58 CONECT 13 12 14 19 CONECT 14 13 15 59 CONECT 15 14 16 60 CONECT 16 15 18 17 CONECT 17 16 61 CONECT 18 16 19 62 CONECT 19 18 13 63 CONECT 20 7 12 CONECT 21 22 42 6 64 CONECT 22 21 23 65 66 CONECT 23 33 22 24 67 CONECT 24 23 25 68 69 CONECT 25 24 26 70 71 CONECT 26 32 25 27 CONECT 27 26 28 72 CONECT 28 27 29 73 CONECT 29 30 28 31 CONECT 30 29 74 CONECT 31 32 29 75 CONECT 32 31 26 76 CONECT 33 34 23 CONECT 34 42 33 35 77 CONECT 35 34 41 36 CONECT 36 37 35 78 CONECT 37 38 36 79 CONECT 38 39 37 40 CONECT 39 38 80 CONECT 40 38 41 81 CONECT 41 40 35 82 CONECT 42 34 43 83 21 CONECT 43 42 51 44 84 CONECT 44 43 45 50 CONECT 45 44 46 85 CONECT 46 45 47 86 CONECT 47 46 49 48 CONECT 48 47 87 CONECT 49 47 50 88 CONECT 50 49 44 89 CONECT 51 43 5 CONECT 52 1 CONECT 53 1 CONECT 54 1 CONECT 55 4 CONECT 56 11 CONECT 57 11 CONECT 58 12 CONECT 59 14 CONECT 60 15 CONECT 61 17 CONECT 62 18 CONECT 63 19 CONECT 64 21 CONECT 65 22 CONECT 66 22 CONECT 67 23 CONECT 68 24 CONECT 69 24 CONECT 70 25 CONECT 71 25 CONECT 72 27 CONECT 73 28 CONECT 74 30 CONECT 75 31 CONECT 76 32 CONECT 77 34 CONECT 78 36 CONECT 79 37 CONECT 80 39 CONECT 81 40 CONECT 82 41 CONECT 83 42 CONECT 84 43 CONECT 85 45 CONECT 86 46 CONECT 87 48 CONECT 88 49 CONECT 89 50 MASTER 0 0 0 0 0 0 0 0 89 0 192 0 END SMILES for NP0025500 (Calyxin J)[H]OC1=C([H])C([H])=C(C([H])=C1[H])C([H])([H])C([H])([H])[C@]1([H])O[C@]([H])(C2=C([H])C([H])=C(O[H])C([H])=C2[H])[C@@]2([H])[C@@]([H])(OC3=C([H])C(OC([H])([H])[H])=C4C(O[C@@]([H])(C5=C([H])C([H])=C(O[H])C([H])=C5[H])C([H])([H])C4=O)=C3[C@]2([H])C1([H])[H])C1=C([H])C([H])=C(O[H])C([H])=C1[H] INCHI for NP0025500 (Calyxin J)InChI=1S/C42H38O9/c1-48-35-22-36-37(42-39(35)33(47)21-34(50-42)24-5-13-28(44)14-6-24)32-20-31(19-4-23-2-11-27(43)12-3-23)49-40(25-7-15-29(45)16-8-25)38(32)41(51-36)26-9-17-30(46)18-10-26/h2-3,5-18,22,31-32,34,38,40-41,43-46H,4,19-21H2,1H3/t31-,32-,34+,38-,40+,41-/m0/s1 3D Structure for NP0025500 (Calyxin J) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms |
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Chemical Formula | C42H38O9 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 686.7570 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 686.25158 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (4R,12R,13S,14S,16S,18R)-4,12,14-tris(4-hydroxyphenyl)-16-[2-(4-hydroxyphenyl)ethyl]-8-methoxy-3,11,15-trioxatetracyclo[8.8.0.0^{2,7}.0^{13,18}]octadeca-1,7,9-trien-6-one | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (4R,12R,13S,14S,16S,18R)-4,12,14-tris(4-hydroxyphenyl)-16-[2-(4-hydroxyphenyl)ethyl]-8-methoxy-3,11,15-trioxatetracyclo[8.8.0.0^{2,7}.0^{13,18}]octadeca-1,7,9-trien-6-one | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | [H]OC1=C([H])C([H])=C(C([H])=C1[H])C([H])([H])C([H])([H])[C@]1([H])O[C@]([H])(C2=C([H])C([H])=C(O[H])C([H])=C2[H])[C@@]2([H])[C@@]([H])(OC3=C([H])C(OC([H])([H])[H])=C4C(O[C@@]([H])(C5=C([H])C([H])=C(O[H])C([H])=C5[H])C([H])([H])C4=O)=C3[C@]2([H])C1([H])[H])C1=C([H])C([H])=C(O[H])C([H])=C1[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C42H38O9/c1-48-35-22-36-37(42-39(35)33(47)21-34(50-42)24-5-13-28(44)14-6-24)32-20-31(19-4-23-2-11-27(43)12-3-23)49-40(25-7-15-29(45)16-8-25)38(32)41(51-36)26-9-17-30(46)18-10-26/h2-3,5-18,22,31-32,34,38,40-41,43-46H,4,19-21H2,1H3/t31-,32-,34+,38-,40+,41-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | VIDHFKRYBXNWLN-FKYHOBAESA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species of Origin |
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Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Belongs to the class of organic compounds known as pyranoflavonoids. Pyranoflavonoids are compounds containing a pyran ring fused to a 2-phenyl-1,4-benzopyran skeleton. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Kingdom | Organic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Super Class | Phenylpropanoids and polyketides | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Class | Flavonoids | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Sub Class | Pyranoflavonoids | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Direct Parent | Pyranoflavonoids | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Alternative Parents |
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Substituents |
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Molecular Framework | Aromatic heteropolycyclic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
External Descriptors | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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 | 8684199 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 10508798 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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