Showing NP-Card for Noducyclamide A2 (NP0332609)
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Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2024-03-11 22:36:56 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2024-09-03 04:19:45 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0332609 | |||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product DOI | https://doi.org/10.57994/1869 | |||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Noducyclamide A2 | |||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Noducyclamide A2 was first documented in 2024 (PMID: 38587271). Based on a literature review very few articles have been published on Noducyclamide A2. | |||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0332609 (Noducyclamide A2)Mrv2104 03112422362D 83 86 0 0 1 0 999 V2000 5.0013 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -4.9500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -5.3625 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.0013 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -6.6000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -7.4250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9543 -7.9099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6993 -8.6945 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8743 -8.6945 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6194 -9.4792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -9.9641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9543 -9.4792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6401 -7.4954 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5004 -7.6799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9853 -7.0125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.8103 -7.0125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5004 -6.3451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -6.6000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -4.1250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -5.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -2.8875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8579 -2.4750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0000 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.2375 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0164 -2.3645 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8414 -0.9355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.8875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0000 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1565 -3.1468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -3.7125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -4.9500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1434 -5.3625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -6.6000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1434 -7.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -9.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -10.3125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -7.4250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6194 -7.9099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2717 -7.4048 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -6.6000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0500 -6.9412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 4 3 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 7 6 1 1 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 10 9 1 1 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 9 13 1 0 0 0 0 8 14 2 0 0 0 0 7 15 1 0 0 0 0 16 15 1 0 0 0 0 16 17 1 6 0 0 0 16 18 1 0 0 0 0 6 18 1 0 0 0 0 5 19 2 0 0 0 0 4 20 1 1 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 2 0 0 0 0 2 25 1 0 0 0 0 26 25 1 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 1 0 0 0 0 32 31 1 0 0 0 0 32 33 1 1 0 0 0 33 34 1 0 0 0 0 35 34 1 0 0 0 0 35 36 1 6 0 0 0 36 37 1 0 0 0 0 36 38 1 0 0 0 0 36 39 1 0 0 0 0 35 40 1 0 0 0 0 40 41 1 0 0 0 0 42 41 1 0 0 0 0 42 43 1 6 0 0 0 43 44 1 0 0 0 0 43 45 1 0 0 0 0 42 46 1 1 0 0 0 46 47 1 0 0 0 0 48 47 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 51 50 1 0 0 0 0 51 52 1 6 0 0 0 52 53 1 0 0 0 0 53 54 2 0 0 0 0 54 55 1 0 0 0 0 55 56 2 0 0 0 0 56 57 1 0 0 0 0 56 58 1 0 0 0 0 58 59 2 0 0 0 0 53 59 1 0 0 0 0 51 60 1 1 0 0 0 60 61 1 0 0 0 0 10 61 1 0 0 0 0 61 62 2 0 0 0 0 50 63 2 0 0 0 0 48 64 1 6 0 0 0 64 65 1 0 0 0 0 65 66 1 0 0 0 0 65 67 1 0 0 0 0 47 68 2 0 0 0 0 41 69 2 0 0 0 0 34 70 2 0 0 0 0 32 71 1 6 0 0 0 71 72 1 0 0 0 0 72 73 1 0 0 0 0 72 74 1 0 0 0 0 31 75 2 0 0 0 0 28 76 2 0 0 0 0 26 77 1 6 0 0 0 77 78 1 0 0 0 0 78 79 1 0 0 0 0 79 80 1 0 0 0 0 80 81 1 0 0 0 0 81 82 1 0 0 0 0 82 83 1 0 0 0 0 M END 3D SDF for NP0332609 (Noducyclamide A2)Mrv2104 03112422362D 83 86 0 0 1 0 999 V2000 5.0013 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -4.9500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -5.3625 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.0013 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -6.6000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -7.4250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9543 -7.9099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6993 -8.6945 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8743 -8.6945 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6194 -9.4792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -9.9641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9543 -9.4792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6401 -7.4954 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5004 -7.6799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9853 -7.0125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.8103 -7.0125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5004 -6.3451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -6.6000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -4.1250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -5.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -2.8875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8579 -2.4750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0000 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.2375 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0164 -2.3645 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8414 -0.9355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.8875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0000 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1565 -3.1468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -3.7125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -4.9500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1434 -5.3625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -6.6000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1434 -7.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -9.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -10.3125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -7.4250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6194 -7.9099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2717 -7.4048 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -6.6000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0500 -6.9412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 4 3 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 7 6 1 1 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 10 9 1 1 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 9 13 1 0 0 0 0 8 14 2 0 0 0 0 7 15 1 0 0 0 0 16 15 1 0 0 0 0 16 17 1 6 0 0 0 16 18 1 0 0 0 0 6 18 1 0 0 0 0 5 19 2 0 0 0 0 4 20 1 1 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 2 0 0 0 0 2 25 1 0 0 0 0 26 25 1 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 1 0 0 0 0 32 31 1 0 0 0 0 32 33 1 1 0 0 0 33 34 1 0 0 0 0 35 34 1 0 0 0 0 35 36 1 6 0 0 0 36 37 1 0 0 0 0 36 38 1 0 0 0 0 36 39 1 0 0 0 0 35 40 1 0 0 0 0 40 41 1 0 0 0 0 42 41 1 0 0 0 0 42 43 1 6 0 0 0 43 44 1 0 0 0 0 43 45 1 0 0 0 0 42 46 1 1 0 0 0 46 47 1 0 0 0 0 48 47 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 51 50 1 0 0 0 0 51 52 1 6 0 0 0 52 53 1 0 0 0 0 53 54 2 0 0 0 0 54 55 1 0 0 0 0 55 56 2 0 0 0 0 56 57 1 0 0 0 0 56 58 1 0 0 0 0 58 59 2 0 0 0 0 53 59 1 0 0 0 0 51 60 1 1 0 0 0 60 61 1 0 0 0 0 10 61 1 0 0 0 0 61 62 2 0 0 0 0 50 63 2 0 0 0 0 48 64 1 6 0 0 0 64 65 1 0 0 0 0 65 66 1 0 0 0 0 65 67 1 0 0 0 0 47 68 2 0 0 0 0 41 69 2 0 0 0 0 34 70 2 0 0 0 0 32 71 1 6 0 0 0 71 72 1 0 0 0 0 72 73 1 0 0 0 0 72 74 1 0 0 0 0 31 75 2 0 0 0 0 28 76 2 0 0 0 0 26 77 1 6 0 0 0 77 78 1 0 0 0 0 78 79 1 0 0 0 0 79 80 1 0 0 0 0 80 81 1 0 0 0 0 81 82 1 0 0 0 0 82 83 1 0 0 0 0 M END > <DATABASE_ID> NP0332609 > <DATABASE_NAME> NP-MRD > <SMILES> CCCCCCC[C@@H]1CC(=O)N[C@@H](CCC(N)=O)C(=O)N2C[C@H](O)C[C@H]2C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC2=CC=C(O)C=C2)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N1)C(C)(C)O > <INCHI_IDENTIFIER> InChI=1S/C58H93N11O14/c1-10-11-12-13-14-16-36-28-46(73)62-39(22-23-45(59)72)56(81)69-31-38(71)29-44(69)57(82)68-24-15-17-43(68)53(78)64-42(27-35-18-20-37(70)21-19-35)51(76)63-41(26-33(4)5)52(77)66-48(34(6)7)54(79)67-49(58(8,9)83)55(80)65-40(25-32(2)3)50(75)60-30-47(74)61-36/h18-21,32-34,36,38-44,48-49,70-71,83H,10-17,22-31H2,1-9H3,(H2,59,72)(H,60,75)(H,61,74)(H,62,73)(H,63,76)(H,64,78)(H,65,80)(H,66,77)(H,67,79)/t36-,38-,39+,40?,41-,42?,43+,44+,48?,49+/m1/s1 > <INCHI_KEY> ZMLFFTYZQRJDMR-XBSKMTHISA-N > <FORMULA> C58H93N11O14 > <MOLECULAR_WEIGHT> 1168.445 > <EXACT_MASS> 1167.690346719 > <JCHEM_ACCEPTOR_COUNT> 14 > <JCHEM_ATOM_COUNT> 176 > <JCHEM_AVERAGE_POLARIZABILITY> 123.83182897679917 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 12 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> 3-[(3S,5R,9S,13R,19S,22R,25S,28R,31S,34S)-13-heptyl-5-hydroxy-31-[(4-hydroxyphenyl)methyl]-22-(2-hydroxypropan-2-yl)-19,28-bis(2-methylpropyl)-2,8,11,15,18,21,24,27,30,33-decaoxo-25-(propan-2-yl)-1,7,10,14,17,20,23,26,29,32-decaazatricyclo[32.3.0.0^{3,7}]heptatriacontan-9-yl]propanamide > <JCHEM_LOGP> -0.4675064470000003 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 4 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 11.544716482440272 > <JCHEM_PKA_STRONGEST_ACIDIC> 9.499459730611552 > <JCHEM_PKA_STRONGEST_BASIC> -5.958331586759135 > <JCHEM_POLAR_SURFACE_AREA> 377.19999999999993 > <JCHEM_REFRACTIVITY> 303.4855000000001 > <JCHEM_ROTATABLE_BOND_COUNT> 17 > <JCHEM_RULE_OF_FIVE> 0 > <JCHEM_TRADITIONAL_IUPAC> 3-[(3S,5R,9S,13R,19S,22R,25S,28R,31S,34S)-13-heptyl-5-hydroxy-31-[(4-hydroxyphenyl)methyl]-22-(2-hydroxypropan-2-yl)-25-isopropyl-19,28-bis(2-methylpropyl)-2,8,11,15,18,21,24,27,30,33-decaoxo-1,7,10,14,17,20,23,26,29,32-decaazatricyclo[32.3.0.0^{3,7}]heptatriacontan-9-yl]propanamide > <JCHEM_VEBER_RULE> 0 $$$$ PDB for NP0332609 (Noducyclamide A2)HEADER PROTEIN 11-MAR-24 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 11-MAR-24 0 HETATM 1 O UNK 0 9.336 -6.930 0.000 0.00 0.00 O+0 HETATM 2 C UNK 0 8.002 -7.700 0.000 0.00 0.00 C+0 HETATM 3 N UNK 0 8.002 -9.240 0.000 0.00 0.00 N+0 HETATM 4 C UNK 0 9.336 -10.010 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 9.336 -11.550 0.000 0.00 0.00 C+0 HETATM 6 N UNK 0 10.669 -12.320 0.000 0.00 0.00 N+0 HETATM 7 C UNK 0 10.669 -13.860 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 9.248 -14.765 0.000 0.00 0.00 C+0 HETATM 9 N UNK 0 8.772 -16.230 0.000 0.00 0.00 N+0 HETATM 10 C UNK 0 7.232 -16.230 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 6.756 -17.694 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 8.002 -18.600 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 9.248 -17.694 0.000 0.00 0.00 C+0 HETATM 14 O UNK 0 8.661 -13.991 0.000 0.00 0.00 O+0 HETATM 15 C UNK 0 12.134 -14.336 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 13.039 -13.090 0.000 0.00 0.00 C+0 HETATM 17 O UNK 0 14.579 -13.090 0.000 0.00 0.00 O+0 HETATM 18 C UNK 0 12.134 -11.844 0.000 0.00 0.00 C+0 HETATM 19 O UNK 0 8.002 -12.320 0.000 0.00 0.00 O+0 HETATM 20 C UNK 0 10.669 -9.240 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 12.003 -10.010 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 13.337 -9.240 0.000 0.00 0.00 C+0 HETATM 23 N UNK 0 13.337 -7.700 0.000 0.00 0.00 N+0 HETATM 24 O UNK 0 14.670 -10.010 0.000 0.00 0.00 O+0 HETATM 25 C UNK 0 6.668 -6.930 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 6.668 -5.390 0.000 0.00 0.00 C+0 HETATM 27 N UNK 0 5.335 -4.620 0.000 0.00 0.00 N+0 HETATM 28 C UNK 0 5.335 -3.080 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 4.001 -2.310 0.000 0.00 0.00 C+0 HETATM 30 N UNK 0 4.001 -0.770 0.000 0.00 0.00 N+0 HETATM 31 C UNK 0 2.667 -0.000 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 1.334 -0.770 0.000 0.00 0.00 C+0 HETATM 33 N UNK 0 -0.000 -0.000 0.000 0.00 0.00 N+0 HETATM 34 C UNK 0 -1.334 -0.770 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 -1.334 -2.310 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 -2.667 -3.080 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 -4.001 -3.850 0.000 0.00 0.00 C+0 HETATM 38 O UNK 0 -1.897 -4.414 0.000 0.00 0.00 O+0 HETATM 39 C UNK 0 -3.437 -1.746 0.000 0.00 0.00 C+0 HETATM 40 N UNK 0 -0.000 -3.080 0.000 0.00 0.00 N+0 HETATM 41 C UNK 0 -0.000 -4.620 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 1.334 -5.390 0.000 0.00 0.00 C+0 HETATM 43 C UNK 0 -0.000 -6.160 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 -0.000 -7.700 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 -2.159 -5.874 0.000 0.00 0.00 C+0 HETATM 46 N UNK 0 1.334 -6.930 0.000 0.00 0.00 N+0 HETATM 47 C UNK 0 2.667 -7.700 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 2.667 -9.240 0.000 0.00 0.00 C+0 HETATM 49 N UNK 0 4.001 -10.010 0.000 0.00 0.00 N+0 HETATM 50 C UNK 0 4.001 -11.550 0.000 0.00 0.00 C+0 HETATM 51 C UNK 0 5.335 -12.320 0.000 0.00 0.00 C+0 HETATM 52 C UNK 0 4.001 -13.090 0.000 0.00 0.00 C+0 HETATM 53 C UNK 0 4.001 -14.630 0.000 0.00 0.00 C+0 HETATM 54 C UNK 0 5.335 -15.400 0.000 0.00 0.00 C+0 HETATM 55 C UNK 0 5.335 -16.940 0.000 0.00 0.00 C+0 HETATM 56 C UNK 0 4.001 -17.710 0.000 0.00 0.00 C+0 HETATM 57 O UNK 0 4.001 -19.250 0.000 0.00 0.00 O+0 HETATM 58 C UNK 0 2.667 -16.940 0.000 0.00 0.00 C+0 HETATM 59 C UNK 0 2.667 -15.400 0.000 0.00 0.00 C+0 HETATM 60 N UNK 0 5.335 -13.860 0.000 0.00 0.00 N+0 HETATM 61 C UNK 0 6.756 -14.765 0.000 0.00 0.00 C+0 HETATM 62 O UNK 0 7.974 -13.822 0.000 0.00 0.00 O+0 HETATM 63 O UNK 0 2.667 -12.320 0.000 0.00 0.00 O+0 HETATM 64 C UNK 0 1.334 -10.010 0.000 0.00 0.00 C+0 HETATM 65 C UNK 0 1.334 -11.550 0.000 0.00 0.00 C+0 HETATM 66 C UNK 0 1.960 -12.957 0.000 0.00 0.00 C+0 HETATM 67 C UNK 0 -0.000 -12.320 0.000 0.00 0.00 C+0 HETATM 68 O UNK 0 4.001 -6.930 0.000 0.00 0.00 O+0 HETATM 69 O UNK 0 -1.334 -5.390 0.000 0.00 0.00 O+0 HETATM 70 O UNK 0 -2.667 -0.000 0.000 0.00 0.00 O+0 HETATM 71 C UNK 0 1.334 0.770 0.000 0.00 0.00 C+0 HETATM 72 C UNK 0 -0.000 1.540 0.000 0.00 0.00 C+0 HETATM 73 C UNK 0 -1.334 0.770 0.000 0.00 0.00 C+0 HETATM 74 C UNK 0 -0.000 3.080 0.000 0.00 0.00 C+0 HETATM 75 O UNK 0 2.667 1.540 0.000 0.00 0.00 O+0 HETATM 76 O UNK 0 6.668 -2.310 0.000 0.00 0.00 O+0 HETATM 77 C UNK 0 8.002 -4.620 0.000 0.00 0.00 C+0 HETATM 78 C UNK 0 9.336 -5.390 0.000 0.00 0.00 C+0 HETATM 79 C UNK 0 10.669 -4.620 0.000 0.00 0.00 C+0 HETATM 80 C UNK 0 12.003 -5.390 0.000 0.00 0.00 C+0 HETATM 81 C UNK 0 13.337 -4.620 0.000 0.00 0.00 C+0 HETATM 82 C UNK 0 14.670 -5.390 0.000 0.00 0.00 C+0 HETATM 83 C UNK 0 16.004 -4.620 0.000 0.00 0.00 C+0 CONECT 1 2 CONECT 2 1 3 25 CONECT 3 2 4 CONECT 4 3 5 20 CONECT 5 4 6 19 CONECT 6 5 7 18 CONECT 7 6 8 15 CONECT 8 7 9 14 CONECT 9 8 10 13 CONECT 10 9 11 61 CONECT 11 10 12 CONECT 12 11 13 CONECT 13 12 9 CONECT 14 8 CONECT 15 7 16 CONECT 16 15 17 18 CONECT 17 16 CONECT 18 16 6 CONECT 19 5 CONECT 20 4 21 CONECT 21 20 22 CONECT 22 21 23 24 CONECT 23 22 CONECT 24 22 CONECT 25 2 26 CONECT 26 25 27 77 CONECT 27 26 28 CONECT 28 27 29 76 CONECT 29 28 30 CONECT 30 29 31 CONECT 31 30 32 75 CONECT 32 31 33 71 CONECT 33 32 34 CONECT 34 33 35 70 CONECT 35 34 36 40 CONECT 36 35 37 38 39 CONECT 37 36 CONECT 38 36 CONECT 39 36 CONECT 40 35 41 CONECT 41 40 42 69 CONECT 42 41 43 46 CONECT 43 42 44 45 CONECT 44 43 CONECT 45 43 CONECT 46 42 47 CONECT 47 46 48 68 CONECT 48 47 49 64 CONECT 49 48 50 CONECT 50 49 51 63 CONECT 51 50 52 60 CONECT 52 51 53 CONECT 53 52 54 59 CONECT 54 53 55 CONECT 55 54 56 CONECT 56 55 57 58 CONECT 57 56 CONECT 58 56 59 CONECT 59 58 53 CONECT 60 51 61 CONECT 61 60 10 62 CONECT 62 61 CONECT 63 50 CONECT 64 48 65 CONECT 65 64 66 67 CONECT 66 65 CONECT 67 65 CONECT 68 47 CONECT 69 41 CONECT 70 34 CONECT 71 32 72 CONECT 72 71 73 74 CONECT 73 72 CONECT 74 72 CONECT 75 31 CONECT 76 28 CONECT 77 26 78 CONECT 78 77 79 CONECT 79 78 80 CONECT 80 79 81 CONECT 81 80 82 CONECT 82 81 83 CONECT 83 82 MASTER 0 0 0 0 0 0 0 0 83 0 172 0 END SMILES for NP0332609 (Noducyclamide A2)CCCCCCC[C@@H]1CC(=O)N[C@@H](CCC(N)=O)C(=O)N2C[C@H](O)C[C@H]2C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC2=CC=C(O)C=C2)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N1)C(C)(C)O INCHI for NP0332609 (Noducyclamide A2)InChI=1S/C58H93N11O14/c1-10-11-12-13-14-16-36-28-46(73)62-39(22-23-45(59)72)56(81)69-31-38(71)29-44(69)57(82)68-24-15-17-43(68)53(78)64-42(27-35-18-20-37(70)21-19-35)51(76)63-41(26-33(4)5)52(77)66-48(34(6)7)54(79)67-49(58(8,9)83)55(80)65-40(25-32(2)3)50(75)60-30-47(74)61-36/h18-21,32-34,36,38-44,48-49,70-71,83H,10-17,22-31H2,1-9H3,(H2,59,72)(H,60,75)(H,61,74)(H,62,73)(H,63,76)(H,64,78)(H,65,80)(H,66,77)(H,67,79)/t36-,38-,39+,40?,41-,42?,43+,44+,48?,49+/m1/s1 3D Structure for NP0332609 (Noducyclamide A2) | |||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C58H93N11O14 | |||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 1168.4450 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 1167.69035 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | 3-[(3S,5R,9S,13R,19S,22R,25S,28R,31S,34S)-13-heptyl-5-hydroxy-31-[(4-hydroxyphenyl)methyl]-22-(2-hydroxypropan-2-yl)-19,28-bis(2-methylpropyl)-2,8,11,15,18,21,24,27,30,33-decaoxo-25-(propan-2-yl)-1,7,10,14,17,20,23,26,29,32-decaazatricyclo[32.3.0.0^{3,7}]heptatriacontan-9-yl]propanamide | |||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | 3-[(3S,5R,9S,13R,19S,22R,25S,28R,31S,34S)-13-heptyl-5-hydroxy-31-[(4-hydroxyphenyl)methyl]-22-(2-hydroxypropan-2-yl)-25-isopropyl-19,28-bis(2-methylpropyl)-2,8,11,15,18,21,24,27,30,33-decaoxo-1,7,10,14,17,20,23,26,29,32-decaazatricyclo[32.3.0.0^{3,7}]heptatriacontan-9-yl]propanamide | |||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | CCCCCCC[C@@H]1CC(=O)N[C@@H](CCC(N)=O)C(=O)N2C[C@H](O)C[C@H]2C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC2=CC=C(O)C=C2)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N1)C(C)(C)O | |||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C58H93N11O14/c1-10-11-12-13-14-16-36-28-46(73)62-39(22-23-45(59)72)56(81)69-31-38(71)29-44(69)57(82)68-24-15-17-43(68)53(78)64-42(27-35-18-20-37(70)21-19-35)51(76)63-41(26-33(4)5)52(77)66-48(34(6)7)54(79)67-49(58(8,9)83)55(80)65-40(25-32(2)3)50(75)60-30-47(74)61-36/h18-21,32-34,36,38-44,48-49,70-71,83H,10-17,22-31H2,1-9H3,(H2,59,72)(H,60,75)(H,61,74)(H,62,73)(H,63,76)(H,64,78)(H,65,80)(H,66,77)(H,67,79)/t36-,38-,39+,40?,41-,42?,43+,44+,48?,49+/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | ZMLFFTYZQRJDMR-XBSKMTHISA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||
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Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||
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Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||
Species of Origin |
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Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||
Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||
Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||
State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Properties |
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Predicted Properties |
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External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||
General References | Not Available |