Showing NP-Card for Yunaconitoline (NP0138915)
Record Information | ||||||||||||||||
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Version | 1.0 | |||||||||||||||
Created at | 2022-06-29 19:23:03 UTC | |||||||||||||||
Updated at | 2022-06-29 19:23:03 UTC | |||||||||||||||
NP-MRD ID | NP0138915 | |||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||
Natural Product Identification | ||||||||||||||||
Common Name | Yunaconitoline | |||||||||||||||
Description | Not Available | |||||||||||||||
Structure | MOL for NP0138915 (Yunaconitoline)Mrv1652306292221232D 45 51 0 0 1 0 999 V2000 -0.4838 -3.0627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8947 -2.2975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7480 -1.3698 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3448 -0.6069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2638 0.3484 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3864 0.3404 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2884 -0.6284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6564 -1.0270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0108 -1.0264 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0942 -0.0351 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7844 -0.4896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6710 0.1158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8572 -0.4558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5055 -1.1007 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8888 0.5185 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5896 1.1668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5341 0.6359 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9425 -0.1538 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4107 -0.8297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5483 -0.7502 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4822 0.0658 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0347 0.8560 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0488 1.7303 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4816 2.4730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3066 2.4698 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0719 3.1891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2469 3.1924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8372 3.9085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2526 4.6213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0776 4.6181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4872 3.9020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8429 5.3374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2582 6.0503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6510 -1.6602 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1140 -2.4147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9387 -2.3926 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7208 -3.1400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8350 -0.2777 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3531 -0.9521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2671 1.1527 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2587 -1.2294 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1385 -1.5890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1332 1.2704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4425 2.0704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9249 2.7128 0.0000 C 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 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 1 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 3 1 1 0 0 0 9 10 1 0 0 0 0 6 10 1 0 0 0 0 10 11 1 6 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 5 13 1 0 0 0 0 13 14 2 0 0 0 0 10 15 1 0 0 0 0 15 16 1 6 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 8 20 1 0 0 0 0 20 21 1 0 0 0 0 21 15 1 6 0 0 0 21 22 1 0 0 0 0 17 22 1 0 0 0 0 22 23 1 1 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 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 29 30 1 0 0 0 0 30 31 2 0 0 0 0 26 31 1 0 0 0 0 29 32 1 0 0 0 0 32 33 1 0 0 0 0 20 34 1 1 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 35 37 1 0 0 0 0 18 38 1 1 0 0 0 38 39 1 0 0 0 0 17 40 1 6 0 0 0 7 41 1 0 0 0 0 41 42 1 0 0 0 0 5 43 1 1 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 M END 3D MOL for NP0138915 (Yunaconitoline)RDKit 3D 88 94 0 0 0 0 0 0 0 0999 V2000 -5.4756 -1.7269 -1.9108 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2992 -0.8331 -2.2579 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7095 -0.4017 -1.0184 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6089 0.4741 -0.3517 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0621 1.4001 0.6602 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.6753 1.3705 2.0253 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9754 1.7050 2.1369 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9649 1.0420 1.5251 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2484 2.8165 0.1034 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8959 3.6786 0.7091 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6135 3.0535 -1.1683 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6579 2.2426 -1.5326 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0223 1.2785 -0.6347 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5687 1.2308 0.7703 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2841 -0.1723 1.2708 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4525 -0.2058 2.3705 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9365 -0.9608 3.4251 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6920 -0.8726 0.0724 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3268 -0.1552 -1.0470 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1334 -0.7949 0.1116 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0514 -1.6523 1.1731 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0337 -2.1841 1.8621 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8159 -3.1053 3.0026 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1627 -1.8793 1.5140 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3078 -1.5189 -1.1483 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2321 -0.7562 -2.0266 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5564 -1.1873 -1.8194 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1167 -1.7275 -2.9548 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2479 0.7168 -1.9088 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2641 1.2130 -2.7194 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0398 1.4336 -2.0904 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5756 1.5212 -0.6836 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3065 0.5982 0.1794 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5903 1.0090 -0.4297 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7712 0.3950 -0.1765 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9276 1.1399 0.1172 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7960 2.3883 0.1287 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2158 0.5633 0.3968 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2898 1.3640 0.6740 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5298 0.8184 0.9456 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7130 -0.5450 0.9436 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9743 -1.0486 1.2218 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0635 -0.2197 1.5034 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6387 -1.3609 0.6662 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3845 -0.7969 0.3916 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5762 -2.5736 -2.6116 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4339 -1.1647 -1.8949 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3707 -2.1647 -0.8881 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6666 -0.0049 -2.8860 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5509 -1.4644 -2.7893 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2926 0.9562 -1.1086 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3072 -0.2341 0.2018 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4915 0.3352 2.4509 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1040 2.0947 2.6921 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0687 -0.0440 1.7457 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0215 1.2906 0.4541 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9418 1.4797 1.9846 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9471 3.8989 -1.7888 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3095 2.2777 -2.5539 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1072 1.9993 1.4250 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1829 -0.7643 1.5125 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1130 -2.0186 3.1447 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8393 -0.5227 3.8823 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1565 -0.8938 4.2334 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9445 -1.9444 0.0061 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8924 -0.3851 -2.0463 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6592 -2.5831 3.9568 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7073 -3.7496 3.1283 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0698 -3.7606 2.8573 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8455 -2.4851 -0.8927 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5406 -1.8787 -1.7725 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0249 -0.9947 -3.1073 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5368 -2.6221 -3.3219 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1266 -0.9621 -3.7402 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1567 -2.0333 -2.6973 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1684 2.1697 -2.9183 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7206 1.0340 -2.8333 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2334 2.4644 -2.4728 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3812 2.5756 -0.3229 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1353 1.0024 1.2001 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6253 2.1322 -0.3817 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1650 2.4638 0.6808 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3205 1.5341 1.1528 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4992 0.2767 0.6114 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8844 -0.7697 2.0415 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7886 0.6092 2.2116 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7950 -2.4258 0.6683 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5865 -1.4976 0.1823 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 1 6 7 1 0 7 8 1 0 5 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 15 18 1 0 18 19 1 0 19 13 1 0 13 12 1 6 12 11 2 0 11 9 1 0 9 10 2 0 13 32 1 0 32 31 1 0 31 29 1 0 29 30 1 6 29 34 1 0 34 35 1 0 35 36 1 0 36 37 2 0 36 38 1 0 38 39 2 0 39 40 1 0 40 41 2 0 41 42 1 0 42 43 1 0 41 44 1 0 44 45 2 0 34 33 1 0 33 20 1 0 20 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 20 21 1 1 21 22 1 0 22 23 1 0 22 24 2 0 19 3 1 0 33 32 1 0 9 5 1 0 26 29 1 0 13 14 1 0 45 38 1 0 20 18 1 0 1 46 1 0 1 47 1 0 1 48 1 0 2 49 1 0 2 50 1 0 4 51 1 0 4 52 1 0 6 53 1 0 6 54 1 0 8 55 1 0 8 56 1 0 8 57 1 0 14 60 1 1 15 61 1 1 17 62 1 0 17 63 1 0 17 64 1 0 18 65 1 1 19 66 1 6 12 59 1 0 11 58 1 0 32 79 1 1 31 77 1 0 31 78 1 0 30 76 1 0 34 81 1 6 39 82 1 0 40 83 1 0 43 84 1 0 43 85 1 0 43 86 1 0 44 87 1 0 45 88 1 0 33 80 1 1 25 70 1 0 25 71 1 0 26 72 1 6 28 73 1 0 28 74 1 0 28 75 1 0 23 67 1 0 23 68 1 0 23 69 1 0 M END 3D SDF for NP0138915 (Yunaconitoline)Mrv1652306292221232D 45 51 0 0 1 0 999 V2000 -0.4838 -3.0627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8947 -2.2975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7480 -1.3698 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3448 -0.6069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2638 0.3484 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3864 0.3404 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2884 -0.6284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6564 -1.0270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0108 -1.0264 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0942 -0.0351 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7844 -0.4896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6710 0.1158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8572 -0.4558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5055 -1.1007 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8888 0.5185 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5896 1.1668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5341 0.6359 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9425 -0.1538 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4107 -0.8297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5483 -0.7502 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4822 0.0658 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0347 0.8560 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0488 1.7303 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4816 2.4730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3066 2.4698 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0719 3.1891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2469 3.1924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8372 3.9085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2526 4.6213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0776 4.6181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4872 3.9020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8429 5.3374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2582 6.0503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6510 -1.6602 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1140 -2.4147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9387 -2.3926 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7208 -3.1400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8350 -0.2777 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3531 -0.9521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2671 1.1527 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2587 -1.2294 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1385 -1.5890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1332 1.2704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4425 2.0704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9249 2.7128 0.0000 C 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 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 1 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 3 1 1 0 0 0 9 10 1 0 0 0 0 6 10 1 0 0 0 0 10 11 1 6 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 5 13 1 0 0 0 0 13 14 2 0 0 0 0 10 15 1 0 0 0 0 15 16 1 6 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 8 20 1 0 0 0 0 20 21 1 0 0 0 0 21 15 1 6 0 0 0 21 22 1 0 0 0 0 17 22 1 0 0 0 0 22 23 1 1 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 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 29 30 1 0 0 0 0 30 31 2 0 0 0 0 26 31 1 0 0 0 0 29 32 1 0 0 0 0 32 33 1 0 0 0 0 20 34 1 1 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 35 37 1 0 0 0 0 18 38 1 1 0 0 0 38 39 1 0 0 0 0 17 40 1 6 0 0 0 7 41 1 0 0 0 0 41 42 1 0 0 0 0 5 43 1 1 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 M END > <DATABASE_ID> NP0138915 > <DATABASE_NAME> NP-MRD > <SMILES> CCN1C[C@@]2(COC)[C@H]3C(OC)C4[C@@H]1[C@]3(C=CC2=O)[C@@H]1C[C@@]2(O)[C@H](OC(=O)C3=CC=C(OC)C=C3)[C@@H]1[C@@]4(C[C@@H]2OC)OC(C)=O > <INCHI_IDENTIFIER> InChI=1S/C34H43NO10/c1-7-35-16-31(17-40-3)22(37)12-13-32-21-14-33(39)23(42-5)15-34(45-18(2)36,25(28(32)35)26(43-6)27(31)32)24(21)29(33)44-30(38)19-8-10-20(41-4)11-9-19/h8-13,21,23-29,39H,7,14-17H2,1-6H3/t21-,23+,24-,25?,26?,27-,28-,29-,31+,32-,33+,34-/m1/s1 > <INCHI_KEY> SHTGLCWQWPWURU-ZCYOVLRZSA-N > <FORMULA> C34H43NO10 > <MOLECULAR_WEIGHT> 625.715 > <EXACT_MASS> 625.288696589 > <JCHEM_ACCEPTOR_COUNT> 9 > <JCHEM_ATOM_COUNT> 88 > <JCHEM_AVERAGE_POLARIZABILITY> 66.38794574223371 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 1 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (1R,2R,3R,4R,5S,6S,8R,10R,13R,17S)-8-(acetyloxy)-11-ethyl-5-hydroxy-6,18-dimethoxy-13-(methoxymethyl)-14-oxo-11-azahexacyclo[7.7.2.1^{2,5}.0^{1,10}.0^{3,8}.0^{13,17}]nonadec-15-en-4-yl 4-methoxybenzoate > <ALOGPS_LOGP> 1.97 > <JCHEM_LOGP> 1.211232792999998 > <ALOGPS_LOGS> -4.21 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 7 > <JCHEM_PHYSIOLOGICAL_CHARGE> 1 > <JCHEM_PKA_STRONGEST_ACIDIC> 12.862454692497106 > <JCHEM_PKA_STRONGEST_BASIC> 9.601511275055818 > <JCHEM_POLAR_SURFACE_AREA> 130.06000000000003 > <JCHEM_REFRACTIVITY> 161.21869999999998 > <JCHEM_ROTATABLE_BOND_COUNT> 11 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 3.90e-02 g/l > <JCHEM_TRADITIONAL_IUPAC> (1R,2R,3R,4R,5S,6S,8R,10R,13R,17S)-8-(acetyloxy)-11-ethyl-5-hydroxy-6,18-dimethoxy-13-(methoxymethyl)-14-oxo-11-azahexacyclo[7.7.2.1^{2,5}.0^{1,10}.0^{3,8}.0^{13,17}]nonadec-15-en-4-yl 4-methoxybenzoate > <JCHEM_VEBER_RULE> 0 $$$$ PDB for NP0138915 (Yunaconitoline)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 -0.903 -5.717 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 -1.670 -4.289 0.000 0.00 0.00 C+0 HETATM 3 N UNK 0 -1.396 -2.557 0.000 0.00 0.00 N+0 HETATM 4 C UNK 0 -2.510 -1.133 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 -2.359 0.650 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 -0.721 0.635 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 -0.538 -1.173 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 1.225 -1.917 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 0.020 -1.916 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 0.176 -0.066 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 -1.464 -0.914 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 -3.119 0.216 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 -3.467 -0.851 0.000 0.00 0.00 C+0 HETATM 14 O UNK 0 -4.677 -2.055 0.000 0.00 0.00 O+0 HETATM 15 C UNK 0 1.659 0.968 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 2.967 2.178 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 4.730 1.187 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 5.493 -0.287 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 4.500 -1.549 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 2.890 -1.400 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 2.767 0.123 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 3.798 1.598 0.000 0.00 0.00 C+0 HETATM 23 O UNK 0 3.824 3.230 0.000 0.00 0.00 O+0 HETATM 24 C UNK 0 4.632 4.616 0.000 0.00 0.00 C+0 HETATM 25 O UNK 0 6.172 4.610 0.000 0.00 0.00 O+0 HETATM 26 C UNK 0 3.868 5.953 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 2.328 5.959 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 1.563 7.296 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 2.338 8.626 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 3.878 8.620 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 4.643 7.284 0.000 0.00 0.00 C+0 HETATM 32 O UNK 0 1.573 9.963 0.000 0.00 0.00 O+0 HETATM 33 C UNK 0 2.349 11.294 0.000 0.00 0.00 C+0 HETATM 34 O UNK 0 3.082 -3.099 0.000 0.00 0.00 O+0 HETATM 35 C UNK 0 3.946 -4.507 0.000 0.00 0.00 C+0 HETATM 36 O UNK 0 5.486 -4.466 0.000 0.00 0.00 O+0 HETATM 37 C UNK 0 3.212 -5.861 0.000 0.00 0.00 C+0 HETATM 38 O UNK 0 7.159 -0.518 0.000 0.00 0.00 O+0 HETATM 39 C UNK 0 8.126 -1.777 0.000 0.00 0.00 C+0 HETATM 40 O UNK 0 6.099 2.152 0.000 0.00 0.00 O+0 HETATM 41 O UNK 0 -2.350 -2.295 0.000 0.00 0.00 O+0 HETATM 42 C UNK 0 -3.992 -2.966 0.000 0.00 0.00 C+0 HETATM 43 C UNK 0 -2.115 2.371 0.000 0.00 0.00 C+0 HETATM 44 O UNK 0 -2.693 3.865 0.000 0.00 0.00 O+0 HETATM 45 C UNK 0 -1.726 5.064 0.000 0.00 0.00 C+0 CONECT 1 2 CONECT 2 1 3 CONECT 3 2 4 9 CONECT 4 3 5 CONECT 5 4 6 13 43 CONECT 6 5 7 10 CONECT 7 6 8 41 CONECT 8 7 9 20 CONECT 9 8 3 10 CONECT 10 9 6 11 15 CONECT 11 10 12 CONECT 12 11 13 CONECT 13 12 5 14 CONECT 14 13 CONECT 15 10 16 21 CONECT 16 15 17 CONECT 17 16 18 22 40 CONECT 18 17 19 38 CONECT 19 18 20 CONECT 20 19 8 21 34 CONECT 21 20 15 22 CONECT 22 21 17 23 CONECT 23 22 24 CONECT 24 23 25 26 CONECT 25 24 CONECT 26 24 27 31 CONECT 27 26 28 CONECT 28 27 29 CONECT 29 28 30 32 CONECT 30 29 31 CONECT 31 30 26 CONECT 32 29 33 CONECT 33 32 CONECT 34 20 35 CONECT 35 34 36 37 CONECT 36 35 CONECT 37 35 CONECT 38 18 39 CONECT 39 38 CONECT 40 17 CONECT 41 7 42 CONECT 42 41 CONECT 43 5 44 CONECT 44 43 45 CONECT 45 44 MASTER 0 0 0 0 0 0 0 0 45 0 102 0 END SMILES for NP0138915 (Yunaconitoline)CCN1C[C@@]2(COC)[C@H]3C(OC)C4[C@@H]1[C@]3(C=CC2=O)[C@@H]1C[C@@]2(O)[C@H](OC(=O)C3=CC=C(OC)C=C3)[C@@H]1[C@@]4(C[C@@H]2OC)OC(C)=O INCHI for NP0138915 (Yunaconitoline)InChI=1S/C34H43NO10/c1-7-35-16-31(17-40-3)22(37)12-13-32-21-14-33(39)23(42-5)15-34(45-18(2)36,25(28(32)35)26(43-6)27(31)32)24(21)29(33)44-30(38)19-8-10-20(41-4)11-9-19/h8-13,21,23-29,39H,7,14-17H2,1-6H3/t21-,23+,24-,25?,26?,27-,28-,29-,31+,32-,33+,34-/m1/s1 3D Structure for NP0138915 (Yunaconitoline) | |||||||||||||||
Synonyms | Not Available | |||||||||||||||
Chemical Formula | C34H43NO10 | |||||||||||||||
Average Mass | 625.7150 Da | |||||||||||||||
Monoisotopic Mass | 625.28870 Da | |||||||||||||||
IUPAC Name | Not Available | |||||||||||||||
Traditional Name | Not Available | |||||||||||||||
CAS Registry Number | 259099-25-7 | |||||||||||||||
SMILES | CCN1C[C@@]2(COC)[C@H]3C(OC)C4[C@@H]1[C@]3(C=CC2=O)[C@@H]1C[C@@]2(O)[C@H](OC(=O)C3=CC=C(OC)C=C3)[C@@H]1[C@@]4(C[C@@H]2OC)OC(C)=O | |||||||||||||||
InChI Identifier | InChI=1S/C34H43NO10/c1-7-35-16-31(17-40-3)22(37)12-13-32-21-14-33(39)23(42-5)15-34(45-18(2)36,25(28(32)35)26(43-6)27(31)32)24(21)29(33)44-30(38)19-8-10-20(41-4)11-9-19/h8-13,21,23-29,39H,7,14-17H2,1-6H3/t21-,23+,24-,25?,26?,27-,28-,29-,31+,32-,33+,34-/m1/s1 | |||||||||||||||
InChI Key | SHTGLCWQWPWURU-ZCYOVLRZSA-N | |||||||||||||||
Experimental Spectra | ||||||||||||||||
Not Available | ||||||||||||||||
Predicted Spectra | ||||||||||||||||
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Chemical Shift Submissions | ||||||||||||||||
Not Available | ||||||||||||||||
Species | ||||||||||||||||
Species of Origin | Not Available | |||||||||||||||
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 |