Showing NP-Card for Tataramide B (NP0138504)
Record Information | ||||||||||||||||
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Version | 1.0 | |||||||||||||||
Created at | 2022-06-29 17:32:35 UTC | |||||||||||||||
Updated at | 2022-06-29 17:32:35 UTC | |||||||||||||||
NP-MRD ID | NP0138504 | |||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||
Natural Product Identification | ||||||||||||||||
Common Name | Tataramide B | |||||||||||||||
Description | Tataramide B is found in Cannabis sativa, Capsicum annuum, Hyoscyamus niger and Tribulus terrestris. | |||||||||||||||
Structure | MOL for NP0138504 (Tataramide B)Mrv1652306292219322D 46 50 0 0 1 0 999 V2000 2.5645 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2789 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2789 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9934 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9934 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2789 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5645 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5645 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7798 1.0799 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2949 0.4125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7798 -0.2549 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5249 -1.0396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0769 -1.6527 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7179 -1.2111 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4630 -1.9957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3440 -2.1672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5989 -2.9519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0469 -3.5650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3018 -4.3496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1088 -4.5211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6608 -3.9080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4059 -3.1234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3637 -5.3057 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4699 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0574 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7676 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1801 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7676 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0574 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0051 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1801 -1.0164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0051 -1.0164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7079 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7079 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4223 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4223 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1368 -1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8513 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5658 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2802 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9947 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7092 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7092 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9947 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2802 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4236 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 7 11 1 0 0 0 0 11 12 1 6 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 17 22 1 0 0 0 0 20 23 1 0 0 0 0 10 24 1 6 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 24 29 1 0 0 0 0 27 30 1 0 0 0 0 26 31 1 0 0 0 0 31 32 1 0 0 0 0 5 33 1 0 0 0 0 33 34 2 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 35 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 2 0 0 0 0 41 42 1 0 0 0 0 42 43 2 0 0 0 0 43 44 1 0 0 0 0 44 45 2 0 0 0 0 40 45 1 0 0 0 0 43 46 1 0 0 0 0 M END 3D MOL for NP0138504 (Tataramide B)RDKit 3D 82 86 0 0 0 0 0 0 0 0999 V2000 -4.7384 -6.8043 1.7380 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7423 -6.6415 0.3092 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0579 -5.6526 -0.3238 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1212 -4.7493 0.2327 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5126 -3.8006 -0.5249 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4441 -2.9416 -0.0840 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5022 -2.3924 1.2284 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4546 -1.4680 1.2390 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3416 -0.9059 2.2635 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0440 -1.3501 3.5094 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1960 -1.7291 4.6502 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3318 0.0177 2.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5754 0.4230 0.6863 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5573 1.4577 0.4303 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0416 1.9227 -0.6893 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0672 3.0388 -0.6161 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5089 3.5608 -1.7076 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4465 3.4343 0.5815 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8771 3.8860 1.9143 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3765 3.7999 1.9643 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9099 2.5686 1.3645 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3350 2.7158 0.0294 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8668 1.5483 -0.6125 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9113 0.4276 0.1098 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4392 -0.7703 -0.4852 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5161 0.2463 1.3934 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0008 1.3441 2.0379 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7821 -0.1474 -0.3175 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1651 -1.0342 0.0228 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2465 -1.6706 -0.8589 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4020 -0.7543 -0.7779 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0020 -0.4416 -1.7941 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7890 -0.2025 0.5464 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1359 0.7548 -0.1636 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3238 1.7701 -0.7830 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9986 2.6904 -1.6797 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8184 3.7407 -1.2436 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3434 4.5662 -2.1961 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1643 4.4627 -3.5191 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6977 5.2858 -4.4467 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3546 3.4170 -3.9857 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8075 2.5779 -3.0177 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8501 -3.7456 -1.8715 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7534 -4.5997 -2.4675 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3582 -5.5577 -1.6932 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2447 -6.4304 -2.2789 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8799 -6.3105 2.1510 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7144 -6.4157 2.1885 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7057 -7.9189 1.9633 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9289 -4.8381 1.2911 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4337 -3.4498 -0.1519 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1468 -2.9017 4.7550 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5366 -1.4221 5.4771 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2732 -1.5526 5.0586 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9229 0.4451 2.7778 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9877 1.9564 1.3357 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7069 1.4835 -1.6047 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2398 4.3784 0.0769 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5626 4.9205 2.1139 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4503 3.2344 2.7204 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6586 3.8696 3.0501 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7867 4.7224 1.4884 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3200 3.5829 -0.5238 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1764 1.6594 -1.6271 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7593 -0.7080 -1.4600 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6240 -0.7620 1.8734 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6398 1.2783 3.0782 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0379 0.1932 -1.3066 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9594 -1.7537 -1.8836 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0188 0.1169 1.2912 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4744 -0.1048 -0.7593 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6919 0.8616 0.7084 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8221 2.4393 0.0721 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3550 1.3746 -1.2216 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9636 3.8541 -0.1950 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0046 5.4175 -1.8614 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3070 6.1412 -4.8377 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1912 3.2429 -5.0094 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1719 1.7689 -3.4423 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3845 -2.9889 -2.5232 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0044 -4.5666 -3.5071 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6827 -7.1153 -1.6708 H 0 0 0 0 0 0 0 0 0 0 0 0 11 10 1 0 10 9 1 0 9 12 2 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 24 26 1 0 26 27 2 0 13 28 2 0 28 29 1 0 29 8 2 0 8 7 1 0 7 6 1 0 6 30 1 0 30 31 1 0 31 32 2 0 31 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 36 37 2 0 37 38 1 0 38 39 2 0 39 40 1 0 39 41 1 0 41 42 2 0 6 5 1 0 5 4 2 0 4 3 1 0 3 2 1 0 2 1 1 0 3 45 2 0 45 46 1 0 45 44 1 0 44 43 2 0 8 9 1 0 42 36 1 0 43 5 1 0 27 21 1 0 30 29 1 0 11 52 1 0 11 53 1 0 11 54 1 0 12 55 1 0 14 56 1 0 15 57 1 0 18 58 1 0 19 59 1 0 19 60 1 0 20 61 1 0 20 62 1 0 22 63 1 0 23 64 1 0 25 65 1 0 26 66 1 0 27 67 1 0 28 68 1 0 6 51 1 1 30 69 1 6 33 70 1 0 34 71 1 0 34 72 1 0 35 73 1 0 35 74 1 0 37 75 1 0 38 76 1 0 40 77 1 0 41 78 1 0 42 79 1 0 4 50 1 0 1 47 1 0 1 48 1 0 1 49 1 0 46 82 1 0 44 81 1 0 43 80 1 0 M END 3D SDF for NP0138504 (Tataramide B)Mrv1652306292219322D 46 50 0 0 1 0 999 V2000 2.5645 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2789 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2789 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9934 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9934 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2789 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5645 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5645 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7798 1.0799 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2949 0.4125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7798 -0.2549 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5249 -1.0396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0769 -1.6527 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7179 -1.2111 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4630 -1.9957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3440 -2.1672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5989 -2.9519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0469 -3.5650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3018 -4.3496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1088 -4.5211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6608 -3.9080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4059 -3.1234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3637 -5.3057 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4699 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0574 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7676 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1801 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7676 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0574 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0051 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1801 -1.0164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0051 -1.0164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7079 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7079 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4223 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4223 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1368 -1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8513 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5658 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2802 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9947 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7092 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7092 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9947 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2802 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4236 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 7 11 1 0 0 0 0 11 12 1 6 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 17 22 1 0 0 0 0 20 23 1 0 0 0 0 10 24 1 6 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 24 29 1 0 0 0 0 27 30 1 0 0 0 0 26 31 1 0 0 0 0 31 32 1 0 0 0 0 5 33 1 0 0 0 0 33 34 2 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 35 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 2 0 0 0 0 41 42 1 0 0 0 0 42 43 2 0 0 0 0 43 44 1 0 0 0 0 44 45 2 0 0 0 0 40 45 1 0 0 0 0 43 46 1 0 0 0 0 M END > <DATABASE_ID> NP0138504 > <DATABASE_NAME> NP-MRD > <SMILES> COC1=CC(\C=C\C(=O)NCCC2=CC=C(O)C=C2)=CC2=C1O[C@H]([C@H]2C(=O)NCCC1=CC=C(O)C=C1)C1=CC(OC)=C(O)C=C1 > <INCHI_IDENTIFIER> InChI=1S/C36H36N2O8/c1-44-30-21-25(8-13-29(30)41)34-33(36(43)38-18-16-23-5-11-27(40)12-6-23)28-19-24(20-31(45-2)35(28)46-34)7-14-32(42)37-17-15-22-3-9-26(39)10-4-22/h3-14,19-21,33-34,39-41H,15-18H2,1-2H3,(H,37,42)(H,38,43)/b14-7+/t33-,34-/m0/s1 > <INCHI_KEY> DROXVBRNXCRUHP-WUVWWEHLSA-N > <FORMULA> C36H36N2O8 > <MOLECULAR_WEIGHT> 624.69 > <EXACT_MASS> 624.247166127 > <JCHEM_ACCEPTOR_COUNT> 8 > <JCHEM_ATOM_COUNT> 82 > <JCHEM_AVERAGE_POLARIZABILITY> 67.64777786748752 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 5 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (2R,3S)-2-(4-hydroxy-3-methoxyphenyl)-N-[2-(4-hydroxyphenyl)ethyl]-5-[(1E)-2-{[2-(4-hydroxyphenyl)ethyl]carbamoyl}eth-1-en-1-yl]-7-methoxy-2,3-dihydro-1-benzofuran-3-carboxamide > <ALOGPS_LOGP> 4.26 > <JCHEM_LOGP> 4.8148927136666675 > <ALOGPS_LOGS> -5.85 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 5 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 9.631485870346346 > <JCHEM_PKA_STRONGEST_ACIDIC> 9.125547840622376 > <JCHEM_PKA_STRONGEST_BASIC> -0.38753672569938413 > <JCHEM_POLAR_SURFACE_AREA> 146.58 > <JCHEM_REFRACTIVITY> 174.2435 > <JCHEM_ROTATABLE_BOND_COUNT> 12 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 8.88e-04 g/l > <JCHEM_TRADITIONAL_IUPAC> (2R,3S)-2-(4-hydroxy-3-methoxyphenyl)-N-[2-(4-hydroxyphenyl)ethyl]-5-[(1E)-2-{[2-(4-hydroxyphenyl)ethyl]carbamoyl}eth-1-en-1-yl]-7-methoxy-2,3-dihydro-1-benzofuran-3-carboxamide > <JCHEM_VEBER_RULE> 0 $$$$ PDB for NP0138504 (Tataramide B)HEADER PROTEIN 29-JUN-22 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 29-JUN-22 0 HETATM 1 C UNK 0 4.787 4.620 0.000 0.00 0.00 C+0 HETATM 2 O UNK 0 6.121 3.850 0.000 0.00 0.00 O+0 HETATM 3 C UNK 0 6.121 2.310 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 7.454 1.540 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 7.454 0.000 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 6.121 -0.770 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 4.787 0.000 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 4.787 1.540 0.000 0.00 0.00 C+0 HETATM 9 O UNK 0 3.322 2.016 0.000 0.00 0.00 O+0 HETATM 10 C UNK 0 2.417 0.770 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 3.322 -0.476 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 2.846 -1.941 0.000 0.00 0.00 C+0 HETATM 13 O UNK 0 3.877 -3.085 0.000 0.00 0.00 O+0 HETATM 14 N UNK 0 1.340 -2.261 0.000 0.00 0.00 N+0 HETATM 15 C UNK 0 0.864 -3.725 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 -0.642 -4.046 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 -1.118 -5.510 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 -0.088 -6.655 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 -0.563 -8.119 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 -2.070 -8.439 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 -3.100 -7.295 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 -2.624 -5.830 0.000 0.00 0.00 C+0 HETATM 23 O UNK 0 -2.546 -9.904 0.000 0.00 0.00 O+0 HETATM 24 C UNK 0 0.877 0.770 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 0.107 -0.564 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 -1.433 -0.564 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 -2.203 0.770 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 -1.433 2.104 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 0.107 2.104 0.000 0.00 0.00 C+0 HETATM 30 O UNK 0 -3.743 0.770 0.000 0.00 0.00 O+0 HETATM 31 O UNK 0 -2.203 -1.897 0.000 0.00 0.00 O+0 HETATM 32 C UNK 0 -3.743 -1.897 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 8.788 -0.770 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 8.788 -2.310 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 10.122 -3.080 0.000 0.00 0.00 C+0 HETATM 36 O UNK 0 10.122 -4.620 0.000 0.00 0.00 O+0 HETATM 37 N UNK 0 11.455 -2.310 0.000 0.00 0.00 N+0 HETATM 38 C UNK 0 12.789 -3.080 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 14.123 -2.310 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 15.456 -3.080 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 16.790 -2.310 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 18.124 -3.080 0.000 0.00 0.00 C+0 HETATM 43 C UNK 0 18.124 -4.620 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 16.790 -5.390 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 15.456 -4.620 0.000 0.00 0.00 C+0 HETATM 46 O UNK 0 19.457 -5.390 0.000 0.00 0.00 O+0 CONECT 1 2 CONECT 2 1 3 CONECT 3 2 4 8 CONECT 4 3 5 CONECT 5 4 6 33 CONECT 6 5 7 CONECT 7 6 8 11 CONECT 8 7 3 9 CONECT 9 8 10 CONECT 10 9 11 24 CONECT 11 10 7 12 CONECT 12 11 13 14 CONECT 13 12 CONECT 14 12 15 CONECT 15 14 16 CONECT 16 15 17 CONECT 17 16 18 22 CONECT 18 17 19 CONECT 19 18 20 CONECT 20 19 21 23 CONECT 21 20 22 CONECT 22 21 17 CONECT 23 20 CONECT 24 10 25 29 CONECT 25 24 26 CONECT 26 25 27 31 CONECT 27 26 28 30 CONECT 28 27 29 CONECT 29 28 24 CONECT 30 27 CONECT 31 26 32 CONECT 32 31 CONECT 33 5 34 CONECT 34 33 35 CONECT 35 34 36 37 CONECT 36 35 CONECT 37 35 38 CONECT 38 37 39 CONECT 39 38 40 CONECT 40 39 41 45 CONECT 41 40 42 CONECT 42 41 43 CONECT 43 42 44 46 CONECT 44 43 45 CONECT 45 44 40 CONECT 46 43 MASTER 0 0 0 0 0 0 0 0 46 0 100 0 END SMILES for NP0138504 (Tataramide B)COC1=CC(\C=C\C(=O)NCCC2=CC=C(O)C=C2)=CC2=C1O[C@H]([C@H]2C(=O)NCCC1=CC=C(O)C=C1)C1=CC(OC)=C(O)C=C1 INCHI for NP0138504 (Tataramide B)InChI=1S/C36H36N2O8/c1-44-30-21-25(8-13-29(30)41)34-33(36(43)38-18-16-23-5-11-27(40)12-6-23)28-19-24(20-31(45-2)35(28)46-34)7-14-32(42)37-17-15-22-3-9-26(39)10-4-22/h3-14,19-21,33-34,39-41H,15-18H2,1-2H3,(H,37,42)(H,38,43)/b14-7+/t33-,34-/m0/s1 3D Structure for NP0138504 (Tataramide B) | |||||||||||||||
Synonyms | Not Available | |||||||||||||||
Chemical Formula | C36H36N2O8 | |||||||||||||||
Average Mass | 624.6900 Da | |||||||||||||||
Monoisotopic Mass | 624.24717 Da | |||||||||||||||
IUPAC Name | Not Available | |||||||||||||||
Traditional Name | Not Available | |||||||||||||||
CAS Registry Number | 187655-56-7 | |||||||||||||||
SMILES | COC1=CC(\C=C\C(=O)NCCC2=CC=C(O)C=C2)=CC2=C1O[C@H]([C@H]2C(=O)NCCC1=CC=C(O)C=C1)C1=CC(OC)=C(O)C=C1 | |||||||||||||||
InChI Identifier | InChI=1S/C36H36N2O8/c1-44-30-21-25(8-13-29(30)41)34-33(36(43)38-18-16-23-5-11-27(40)12-6-23)28-19-24(20-31(45-2)35(28)46-34)7-14-32(42)37-17-15-22-3-9-26(39)10-4-22/h3-14,19-21,33-34,39-41H,15-18H2,1-2H3,(H,37,42)(H,38,43)/b14-7+/t33-,34-/m0/s1 | |||||||||||||||
InChI Key | DROXVBRNXCRUHP-WUVWWEHLSA-N | |||||||||||||||
Experimental Spectra | ||||||||||||||||
Not Available | ||||||||||||||||
Predicted Spectra | ||||||||||||||||
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Chemical Shift Submissions | ||||||||||||||||
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Species | ||||||||||||||||
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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 | ||||||||||||||||
External Links | Not Available | |||||||||||||||
References | ||||||||||||||||
General References | Not Available |