Showing NP-Card for Lyciumamide B (NP0138499)
Record Information | ||||||||||||||||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Version | 1.0 | |||||||||||||||
Created at | 2022-06-29 17:32:21 UTC | |||||||||||||||
Updated at | 2022-06-29 17:32:21 UTC | |||||||||||||||
NP-MRD ID | NP0138499 | |||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||
Natural Product Identification | ||||||||||||||||
Common Name | Lyciumamide B | |||||||||||||||
Description | Not Available | |||||||||||||||
Structure | MOL for NP0138499 (Lyciumamide B)Mrv1652306292219322D 46 50 0 0 1 0 999 V2000 13.0638 0.7677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7907 -0.0108 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.9800 -0.1635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4269 0.4676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5874 0.3652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3456 -0.4460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8778 -1.1103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6984 -0.9414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2383 -1.5653 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6339 -1.9248 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.2872 -2.7010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9760 -3.1552 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7122 -3.3232 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9755 -3.7620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1326 -3.9618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2703 -3.7780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3244 -2.9444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6597 -2.4487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8726 -2.7308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8039 -3.5752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4751 -4.0761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4217 -1.9758 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1961 -1.1306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6121 -0.5058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8451 0.2986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6614 0.5110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2383 1.1401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9346 1.6339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7329 1.9283 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.5903 1.9213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7349 2.7335 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4005 1.6308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0700 1.0851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2273 -0.1074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9923 -0.8943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4073 -2.2120 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.5453 -3.0254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3187 -3.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4567 -4.1259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8213 -4.6521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0479 -4.3649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9099 -3.5516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9593 -5.4655 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.2301 -4.4131 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.3681 -5.2265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1742 -1.9079 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 7 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 16 21 1 0 0 0 0 19 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 30 32 1 0 0 0 0 32 33 2 0 0 0 0 5 33 1 0 0 0 0 26 34 1 0 0 0 0 34 35 2 0 0 0 0 23 35 1 0 0 0 0 10 36 1 6 0 0 0 36 37 1 0 0 0 0 37 38 2 0 0 0 0 38 39 1 0 0 0 0 39 40 2 0 0 0 0 40 41 1 0 0 0 0 41 42 2 0 0 0 0 37 42 1 0 0 0 0 40 43 1 0 0 0 0 39 44 1 0 0 0 0 44 45 1 0 0 0 0 36 46 1 6 0 0 0 M END 3D MOL for NP0138499 (Lyciumamide B)RDKit 3D 82 86 0 0 0 0 0 0 0 0999 V2000 4.9740 1.8548 4.2494 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5101 2.5191 3.1381 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2890 2.1430 1.8346 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4381 1.0589 1.5919 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1775 0.6314 0.3143 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2764 -0.5686 0.0406 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6679 -1.4127 1.1236 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8034 -0.2376 0.0924 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7051 0.7349 1.1902 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3573 0.1622 2.3093 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9097 2.0932 1.2134 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0205 3.0247 0.1174 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0540 4.2223 0.2893 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3108 3.9186 -0.2293 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3259 3.5649 0.6282 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6389 3.2508 0.1506 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9635 3.2784 -1.1704 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9412 3.6348 -2.0170 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6335 3.9514 -1.5696 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2732 2.9584 -1.6997 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6218 1.6129 -1.8141 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2300 0.8061 -2.8278 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5892 -0.5712 -2.9008 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3702 -1.1658 -1.9269 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7796 -0.3331 -0.8882 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4029 1.0237 -0.8534 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6919 -2.6543 -1.9160 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5678 -3.2809 -1.0606 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9545 -2.2474 -0.2953 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7066 -2.1912 1.1027 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0599 -1.0821 1.6777 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1087 -3.2657 1.8801 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8973 -3.6844 1.5293 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7932 -3.0361 0.8351 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2456 -3.9385 -0.1460 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8044 -3.6306 -0.9433 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3120 -4.5526 -1.8929 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6644 -5.8046 -1.9466 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3863 -2.3952 -0.8156 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4783 -2.1416 -1.7010 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9331 -1.4510 0.1115 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1580 -1.8074 0.9132 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8062 1.3406 -0.6842 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6395 2.4002 -0.4782 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8879 2.8125 0.8132 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7435 3.8973 1.0227 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4338 2.2703 5.1801 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8808 1.9448 4.2086 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2396 0.7656 4.1710 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0019 0.5664 2.4411 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6782 -0.8828 -0.9237 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1620 -1.1836 1.9081 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5697 0.3575 -0.8483 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0049 2.5809 2.1661 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0778 3.4334 0.1821 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9228 2.5927 -0.8751 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6200 5.0610 -0.2060 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1462 4.6007 1.3336 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3839 3.4231 1.7393 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2706 3.0260 1.0487 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9743 3.7395 -3.1356 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0246 4.1887 -2.4904 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6105 1.0927 -3.7481 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1206 -0.9915 -3.8449 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4095 -0.5118 0.0281 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8423 1.5236 0.0660 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6921 -2.9447 -1.5568 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7304 -3.1694 -2.8966 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9451 -4.1230 -0.4736 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7946 -3.7010 -1.7624 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6359 -1.3953 -0.8343 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6569 -3.7065 2.7389 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7906 -4.7785 1.8585 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6902 -4.9603 -0.2634 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4116 -5.7290 -2.2771 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1405 -6.4563 -2.7314 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7128 -6.2835 -0.9372 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7800 -2.8219 -2.3375 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5940 -1.0651 1.6657 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6032 1.0068 -1.7096 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 2.8760 -1.3533 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9546 4.2117 1.9604 H 0 0 0 0 0 0 0 0 0 0 0 0 38 37 1 0 37 36 1 0 36 35 2 0 35 34 1 0 34 42 2 0 42 41 1 0 41 8 1 0 8 6 1 0 6 7 1 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 9 10 2 0 9 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 2 0 30 32 1 0 32 33 2 0 24 25 1 0 25 26 2 0 17 18 1 0 18 19 2 0 41 39 2 0 39 40 1 0 39 36 1 0 33 34 1 0 43 5 1 0 19 14 1 0 26 21 1 0 38 75 1 0 38 76 1 0 38 77 1 0 35 74 1 0 42 79 1 0 8 53 1 6 6 51 1 6 7 52 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 11 54 1 0 12 55 1 0 12 56 1 0 13 57 1 0 13 58 1 0 15 59 1 0 16 60 1 0 22 63 1 0 23 64 1 0 27 67 1 0 27 68 1 0 28 69 1 0 28 70 1 0 29 71 1 0 32 72 1 0 33 73 1 0 25 65 1 0 26 66 1 0 18 61 1 0 19 62 1 0 40 78 1 0 M END 3D SDF for NP0138499 (Lyciumamide B)Mrv1652306292219322D 46 50 0 0 1 0 999 V2000 13.0638 0.7677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7907 -0.0108 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.9800 -0.1635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4269 0.4676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5874 0.3652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3456 -0.4460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8778 -1.1103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6984 -0.9414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2383 -1.5653 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6339 -1.9248 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.2872 -2.7010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9760 -3.1552 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7122 -3.3232 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9755 -3.7620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1326 -3.9618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2703 -3.7780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3244 -2.9444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6597 -2.4487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8726 -2.7308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8039 -3.5752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4751 -4.0761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4217 -1.9758 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1961 -1.1306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6121 -0.5058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8451 0.2986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6614 0.5110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2383 1.1401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9346 1.6339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7329 1.9283 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.5903 1.9213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7349 2.7335 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4005 1.6308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0700 1.0851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2273 -0.1074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9923 -0.8943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4073 -2.2120 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.5453 -3.0254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3187 -3.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4567 -4.1259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8213 -4.6521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0479 -4.3649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9099 -3.5516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9593 -5.4655 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.2301 -4.4131 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.3681 -5.2265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1742 -1.9079 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 7 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 16 21 1 0 0 0 0 19 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 30 32 1 0 0 0 0 32 33 2 0 0 0 0 5 33 1 0 0 0 0 26 34 1 0 0 0 0 34 35 2 0 0 0 0 23 35 1 0 0 0 0 10 36 1 6 0 0 0 36 37 1 0 0 0 0 37 38 2 0 0 0 0 38 39 1 0 0 0 0 39 40 2 0 0 0 0 40 41 1 0 0 0 0 41 42 2 0 0 0 0 37 42 1 0 0 0 0 40 43 1 0 0 0 0 39 44 1 0 0 0 0 44 45 1 0 0 0 0 36 46 1 6 0 0 0 M END > <DATABASE_ID> NP0138499 > <DATABASE_NAME> NP-MRD > <SMILES> COC1=CC2=CC([C@H]([C@H](O)C3=CC(OC)=C(O)C=C3)C(=O)NCCC3=CC=C(OC4=CC=C(CCNC(=O)\C=C/2)C=C4)C=C3)=C1O > <INCHI_IDENTIFIER> InChI=1S/C36H36N2O8/c1-44-30-21-25(8-13-29(30)39)34(41)33-28-19-24(20-31(45-2)35(28)42)7-14-32(40)37-17-15-22-3-9-26(10-4-22)46-27-11-5-23(6-12-27)16-18-38-36(33)43/h3-14,19-21,33-34,39,41-42H,15-18H2,1-2H3,(H,37,40)(H,38,43)/b14-7-/t33-,34-/m1/s1 > <INCHI_KEY> ITRZQYUTKGTYOP-XBVUCPRXSA-N > <FORMULA> C36H36N2O8 > <MOLECULAR_WEIGHT> 624.69 > <EXACT_MASS> 624.247166127 > <JCHEM_ACCEPTOR_COUNT> 7 > <JCHEM_ATOM_COUNT> 82 > <JCHEM_AVERAGE_POLARIZABILITY> 64.52705178920128 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 5 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (11R,17Z)-13-hydroxy-11-[(S)-hydroxy(4-hydroxy-3-methoxyphenyl)methyl]-14-methoxy-2-oxa-9,20-diazatetracyclo[21.2.2.2^{3,6}.1^{12,16}]triaconta-1(25),3,5,12,14,16(28),17,23,26,29-decaene-10,19-dione > <ALOGPS_LOGP> 3.91 > <JCHEM_LOGP> 4.284593599333334 > <ALOGPS_LOGS> -5.79 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 5 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 10.084083595789 > <JCHEM_PKA_STRONGEST_ACIDIC> 9.42857276951279 > <JCHEM_PKA_STRONGEST_BASIC> -0.3872666462839306 > <JCHEM_POLAR_SURFACE_AREA> 146.58 > <JCHEM_REFRACTIVITY> 174.24349999999995 > <JCHEM_ROTATABLE_BOND_COUNT> 4 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 1.01e-03 g/l > <JCHEM_TRADITIONAL_IUPAC> (11R,17Z)-13-hydroxy-11-[(S)-hydroxy(4-hydroxy-3-methoxyphenyl)methyl]-14-methoxy-2-oxa-9,20-diazatetracyclo[21.2.2.2^{3,6}.1^{12,16}]triaconta-1(25),3,5,12,14,16(28),17,23,26,29-decaene-10,19-dione > <JCHEM_VEBER_RULE> 0 $$$$ PDB for NP0138499 (Lyciumamide 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 24.386 1.433 0.000 0.00 0.00 C+0 HETATM 2 O UNK 0 23.876 -0.020 0.000 0.00 0.00 O+0 HETATM 3 C UNK 0 22.363 -0.305 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 21.330 0.873 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 19.763 0.682 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 19.312 -0.833 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 20.305 -2.073 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 21.837 -1.757 0.000 0.00 0.00 C+0 HETATM 9 O UNK 0 22.845 -2.922 0.000 0.00 0.00 O+0 HETATM 10 C UNK 0 19.850 -3.593 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 19.203 -5.042 0.000 0.00 0.00 C+0 HETATM 12 O UNK 0 20.488 -5.890 0.000 0.00 0.00 O+0 HETATM 13 N UNK 0 18.129 -6.203 0.000 0.00 0.00 N+0 HETATM 14 C UNK 0 16.754 -7.022 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 15.181 -7.395 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 13.571 -7.052 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 13.672 -5.496 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 12.431 -4.571 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 10.962 -5.098 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 10.834 -6.674 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 12.087 -7.609 0.000 0.00 0.00 C+0 HETATM 22 O UNK 0 10.120 -3.688 0.000 0.00 0.00 O+0 HETATM 23 C UNK 0 9.699 -2.110 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 8.609 -0.944 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 9.044 0.557 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 10.568 0.954 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 11.645 2.128 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 12.945 3.050 0.000 0.00 0.00 C+0 HETATM 29 N UNK 0 14.435 3.600 0.000 0.00 0.00 N+0 HETATM 30 C UNK 0 16.035 3.586 0.000 0.00 0.00 C+0 HETATM 31 O UNK 0 16.305 5.103 0.000 0.00 0.00 O+0 HETATM 32 C UNK 0 17.548 3.044 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 18.797 2.026 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 11.624 -0.200 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 11.186 -1.669 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 21.294 -4.129 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 21.551 -5.647 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 22.995 -6.183 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 23.253 -7.702 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 22.066 -8.684 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 20.623 -8.148 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 20.365 -6.630 0.000 0.00 0.00 C+0 HETATM 43 O UNK 0 22.324 -10.202 0.000 0.00 0.00 O+0 HETATM 44 O UNK 0 24.696 -8.238 0.000 0.00 0.00 O+0 HETATM 45 C UNK 0 24.954 -9.756 0.000 0.00 0.00 C+0 HETATM 46 O UNK 0 22.725 -3.561 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 10 CONECT 8 7 3 9 CONECT 9 8 CONECT 10 7 11 36 CONECT 11 10 12 13 CONECT 12 11 CONECT 13 11 14 CONECT 14 13 15 CONECT 15 14 16 CONECT 16 15 17 21 CONECT 17 16 18 CONECT 18 17 19 CONECT 19 18 20 22 CONECT 20 19 21 CONECT 21 20 16 CONECT 22 19 23 CONECT 23 22 24 35 CONECT 24 23 25 CONECT 25 24 26 CONECT 26 25 27 34 CONECT 27 26 28 CONECT 28 27 29 CONECT 29 28 30 CONECT 30 29 31 32 CONECT 31 30 CONECT 32 30 33 CONECT 33 32 5 CONECT 34 26 35 CONECT 35 34 23 CONECT 36 10 37 46 CONECT 37 36 38 42 CONECT 38 37 39 CONECT 39 38 40 44 CONECT 40 39 41 43 CONECT 41 40 42 CONECT 42 41 37 CONECT 43 40 CONECT 44 39 45 CONECT 45 44 CONECT 46 36 MASTER 0 0 0 0 0 0 0 0 46 0 100 0 END SMILES for NP0138499 (Lyciumamide B)COC1=CC2=CC([C@H]([C@H](O)C3=CC(OC)=C(O)C=C3)C(=O)NCCC3=CC=C(OC4=CC=C(CCNC(=O)\C=C/2)C=C4)C=C3)=C1O INCHI for NP0138499 (Lyciumamide B)InChI=1S/C36H36N2O8/c1-44-30-21-25(8-13-29(30)39)34(41)33-28-19-24(20-31(45-2)35(28)42)7-14-32(40)37-17-15-22-3-9-26(10-4-22)46-27-11-5-23(6-12-27)16-18-38-36(33)43/h3-14,19-21,33-34,39,41-42H,15-18H2,1-2H3,(H,37,40)(H,38,43)/b14-7-/t33-,34-/m1/s1 3D Structure for NP0138499 (Lyciumamide 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 | 1647111-41-8 | |||||||||||||||
SMILES | COC1=CC2=CC([C@H]([C@H](O)C3=CC(OC)=C(O)C=C3)C(=O)NCCC3=CC=C(OC4=CC=C(CCNC(=O)\C=C/2)C=C4)C=C3)=C1O | |||||||||||||||
InChI Identifier | InChI=1S/C36H36N2O8/c1-44-30-21-25(8-13-29(30)39)34(41)33-28-19-24(20-31(45-2)35(28)42)7-14-32(40)37-17-15-22-3-9-26(10-4-22)46-27-11-5-23(6-12-27)16-18-38-36(33)43/h3-14,19-21,33-34,39,41-42H,15-18H2,1-2H3,(H,37,40)(H,38,43)/b14-7-/t33-,34-/m1/s1 | |||||||||||||||
InChI Key | ITRZQYUTKGTYOP-XBVUCPRXSA-N | |||||||||||||||
Experimental Spectra | ||||||||||||||||
Not Available | ||||||||||||||||
Predicted Spectra | ||||||||||||||||
| ||||||||||||||||
Chemical Shift Submissions | ||||||||||||||||
Not Available | ||||||||||||||||
Species | ||||||||||||||||
Species of Origin | Not Available | |||||||||||||||
Chemical Taxonomy | ||||||||||||||||
Classification | Not classified | |||||||||||||||
Physical Properties | ||||||||||||||||
State | Not Available | |||||||||||||||
Experimental Properties |
| |||||||||||||||
Predicted Properties |
| |||||||||||||||
External Links | ||||||||||||||||
External Links | Not Available | |||||||||||||||
References | ||||||||||||||||
General References | Not Available |