NPASS Compound

Structure

NPC141050 OpenBabel07101719162D 142144 0 0 1 0 0 0 0 0999 V2000 -12.4217 -4.2692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.5807 -2.9820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.4709 -6.9913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.6049 -8.4913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.8986 -0.4077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.2044 -0.0476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.8160 0.6727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7334 1.7530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2257 -2.6361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.8715 0.1092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.1806 -0.8418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4495 1.6008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1186 2.3439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7464 -1.5645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7245 -1.7724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.9479 2.4767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.2569 1.5257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.1049 -12.3573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.1049 -12.3573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.7030 -11.8573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.2030 -10.9913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3148 -0.6113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5058 -0.0236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.6762 -7.3798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.6544 -7.5877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9447 -5.4913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8107 -4.9913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9447 -6.4913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -19.5177 -7.6549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1691 1.6092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6767 -5.4913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8107 -6.9913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -18.8486 -8.3981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0827 1.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2748 -10.9913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1408 -11.4913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6966 4.2762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4088 -11.4913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1408 -12.4913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7456 3.9672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9447 -8.4913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -19.0177 -6.7889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0786 -7.9913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.1159 -4.6293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5427 -6.9913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6767 -8.4913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.4339 -2.0550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.3728 -3.9602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.4709 -7.9913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.1555 0.2614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0729 1.3418 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.5255 0.7748 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2202 -2.7406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6767 -6.4913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5427 -7.9913 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.2748 -9.9913 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -11.0068 -10.9913 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -11.4398 3.6071 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -15.0670 -4.3203 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -17.9350 -7.9913 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9781 0.2079 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.4088 -12.4913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0068 -12.9913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0024 4.6363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.2260 -3.0331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.3370 -8.4913 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -15.3634 1.2396 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -10.2808 2.3199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2687 0.1057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4088 -9.4913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0068 -9.9913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.3908 3.9161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.8101 -4.9894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.0690 -8.4913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7213 -0.4612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.3370 -9.4913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.3145 1.5486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.5928 -0.7678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3787 1.7019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3666 -0.5123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.7389 -10.9913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.6692 1.5997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.3370 -11.4913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4067 -0.9135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.2964 -6.3277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.8497 -0.0987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4276 1.3929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4155 -0.8213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.9261 2.2688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.6049 -11.4913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.2030 -10.9913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4013 -1.0181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.3454 -6.6367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2748 -12.9913 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -11.0068 -13.9913 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.0514 4.3273 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.8107 -7.9913 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -17.3849 -1.7459 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.1218 1.0328 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5745 0.4658 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.4088 -8.4913 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -15.2749 -3.3421 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -11.2319 2.6290 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.1408 -9.4913 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -11.8729 -11.4913 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -16.2030 -7.9913 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -14.6203 1.9087 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8080 -1.9316 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.2197 0.4147 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -13.1340 3.2470 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -15.6022 -5.9676 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6723 -0.1522 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -17.0576 0.8795 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -16.2030 -9.9913 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -14.4709 -10.9913 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -18.0396 -6.9968 0.0000 N 0 0 0 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 -3.2126 -8.4913 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6269 -3.6542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.5427 -12.9913 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.8729 -12.4913 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.2103 5.6145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -16.9691 -3.7022 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.5377 2.9891 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0608 -0.8724 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.5427 -9.9913 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.8729 -9.4913 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.5987 4.8943 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -16.7612 -4.6804 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -17.0690 -9.4913 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5134 -1.4394 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -14.4709 -9.9913 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -16.5224 2.5268 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -18.5439 -0.4588 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.5866 2.6800 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1097 -1.1814 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.7389 -9.9913 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.4613 0.6216 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -15.3370 -12.4913 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1810 -1.7226 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -17.5043 -5.3495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 49 1 0 0 0 0 2 49 1 0 0 0 0 3 50 1 0 0 0 0 4 50 1 0 0 0 0 5 51 1 0 0 0 0 6 51 1 0 0 0 0 9 54 1 0 0 0 0 10 87 1 0 0 0 0 11 87 1 0 0 0 0 12 88 1 0 0 0 0 13 88 1 0 0 0 0 14 89 1 0 0 0 0 15 89 1 0 0 0 0 16 90 1 0 0 0 0 17 90 1 0 0 0 0 18 91 1 0 0 0 0 19 91 1 0 0 0 0 20 92 1 0 0 0 0 21 92 1 0 0 0 0 22 93 1 0 0 0 0 23 93 1 0 0 0 0 24 94 1 0 0 0 0 25 94 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 27 31 1 0 0 0 0 28 32 2 0 0 0 0 29 33 1 0 0 0 0 29 42 1 0 0 0 0 30 34 1 0 0 0 0 30 43 1 0 0 0 0 31 55 2 0 0 0 0 32 55 1 0 0 0 0 33 61 1 0 0 0 0 34 62 1 0 0 0 0 35 38 1 0 0 0 0 36 39 1 0 0 0 0 37 40 1 0 0 0 0 38 63 1 0 0 0 0 39 64 1 0 0 0 0 40 65 1 0 0 0 0 41 44 1 0 0 0 0 41 98 1 0 0 0 0 42117 1 0 0 0 0 43118 1 0 0 0 0 44119 1 0 0 0 0 45 49 1 0 0 0 0 46 55 1 0 0 0 0 47 56 1 0 0 0 0 47 98 1 0 0 0 0 48 66 1 0 0 0 0 48 99 1 0 0 0 0 52 7 1 1 0 0 0 52 69 1 0 0 0 0 52100 1 0 0 0 0 53 8 1 6 0 0 0 53 70 1 0 0 0 0 53101 1 0 0 0 0 54109 2 3 0 0 0 54120 1 0 0 0 0 56 46 1 1 0 0 0 56102 1 0 0 0 0 57 35 1 6 0 0 0 57 71 1 0 0 0 0 57105 1 0 0 0 0 58 36 1 6 0 0 0 58 72 1 0 0 0 0 58106 1 0 0 0 0 59 37 1 6 0 0 0 59 73 1 0 0 0 0 59104 1 0 0 0 0 60 45 1 1 0 0 0 60 74 1 0 0 0 0 60103 1 0 0 0 0 61 75 1 6 0 0 0 61117 1 0 0 0 0 62 76 1 6 0 0 0 62118 1 0 0 0 0 63 95 2 0 0 0 0 63121 1 0 0 0 0 64 96 2 0 0 0 0 64122 1 0 0 0 0 65 97 2 0 0 0 0 65123 1 0 0 0 0 66103 2 3 0 0 0 66124 1 0 0 0 0 67 50 1 1 0 0 0 67 77 1 0 0 0 0 67107 1 0 0 0 0 68 51 1 1 0 0 0 68 78 1 0 0 0 0 68108 1 0 0 0 0 69104 2 3 0 0 0 69125 1 0 0 0 0 70110 2 3 0 0 0 70126 1 0 0 0 0 71102 2 3 0 0 0 71127 1 0 0 0 0 72105 2 3 0 0 0 72128 1 0 0 0 0 73111 2 3 0 0 0 73129 1 0 0 0 0 74112 2 3 0 0 0 74130 1 0 0 0 0 75107 2 3 0 0 0 75131 1 0 0 0 0 76113 2 3 0 0 0 76132 1 0 0 0 0 77115 2 3 0 0 0 77133 1 0 0 0 0 78114 2 3 0 0 0 78134 1 0 0 0 0 79 87 1 0 0 0 0 79 99 2 3 0 0 0 79135 1 0 0 0 0 80 88 1 0 0 0 0 80100 2 3 0 0 0 80136 1 0 0 0 0 81 89 1 0 0 0 0 81101 2 3 0 0 0 81137 1 0 0 0 0 82 91 1 0 0 0 0 82106 2 3 0 0 0 82138 1 0 0 0 0 83 90 1 0 0 0 0 83108 2 3 0 0 0 83139 1 0 0 0 0 84 92 1 0 0 0 0 84116 2 3 0 0 0 84140 1 0 0 0 0 85 93 1 0 0 0 0 85118 1 0 0 0 0 85141 2 0 0 0 0 86 94 1 0 0 0 0 86117 1 0 0 0 0 86142 2 0 0 0 0 87114 1 0 0 0 0 88110 1 0 0 0 0 89113 1 0 0 0 0 90111 1 0 0 0 0 91116 1 0 0 0 0 92115 1 0 0 0 0 93109 1 0 0 0 0 94112 1 0 0 0 0 M END $$$$

Physi-Chem Properties

Molecular Weight:	2005.17
Volume:	2015.049
LogP:	1.077
LogD:	3.68
LogS:	-0.986
# Rotatable Bonds:	61
TPSA:	781.27
# H-Bond Aceptor:	48
# H-Bond Donor:	26
# Rings:	3
# Heavy Atoms:	48

MedChem Properties

QED Drug-Likeness Score:	0.016
Synthetic Accessibility Score:	8.464
Fsp3:	0.691
Lipinski Rule-of-5:	Rejected
Pfizer Rule:	Accepted
GSK Rule:	Rejected
BMS Rule:	1
Golden Triangle Rule:	Rejected
Chelating Alert:	0
PAINS Alert:	0

ADMET Properties (ADMETlab2.0)

ADMET: Absorption

Caco-2 Permeability:	0.995
MDCK Permeability:	0.053685806691646576
Pgp-inhibitor:	0.021
Pgp-substrate:	1.0
Human Intestinal Absorption (HIA):	1.0
20% Bioavailability (F20%):	0.913
30% Bioavailability (F30%):	0.937

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	1.0
Plasma Protein Binding (PPB):	28.579605102539062%
Volume Distribution (VD):	-0.265
Pgp-substrate:	33.18336486816406%

ADMET: Metabolism

CYP1A2-inhibitor:	0.0
CYP1A2-substrate:	0.0
CYP2C19-inhibitor:	0.0
CYP2C19-substrate:	0.017
CYP2C9-inhibitor:	0.0
CYP2C9-substrate:	0.0
CYP2D6-inhibitor:	0.0
CYP2D6-substrate:	0.002
CYP3A4-inhibitor:	0.002
CYP3A4-substrate:	0.0

ADMET: Excretion

Clearance (CL):	-1.8
Half-life (T1/2):	0.113

ADMET: Toxicity

hERG Blockers:	0.0
Human Hepatotoxicity (H-HT):	1.0
Drug-inuced Liver Injury (DILI):	0.997
AMES Toxicity:	0.001
Rat Oral Acute Toxicity:	0.0
Maximum Recommended Daily Dose:	0.635
Skin Sensitization:	0.966
Carcinogencity:	0.343
Eye Corrosion:	0.003
Eye Irritation:	0.024
Respiratory Toxicity:	0.825

Download Data

Data Type	Select
General Info & Identifiers & Properties
Structure MOL file
Source Organisms
Biological Activities
Similar NPs/Drugs

Natural Product: NPC141050

Natural Product ID:	NPC141050
*Common Name:**	Septocylindrin B
IUPAC Name:	n.a.
Synonyms:	septocylindrin B
Standard InCHIKey:	CRWYZHLCSZFGGI-FJZKTHDKSA-N
Standard InCHI:	InChI=1S/C94H156N24O24/c1-49(2)45-60(74(130)112-94(24,25)86(142)117-42-29-33-61(117)75(131)107-67(50(3)4)77(133)115-92(20,21)84(140)116-91(18,19)82(138)106-58(36-39-64(96)122)72(128)105-57(35-38-63(95)121)71(127)102-56(47-98-41-44-119)46-55-31-27-26-28-32-55)103-66(124)48-99-79(135)87(10,11)114-78(134)68(51(5)6)108-83(139)90(16,17)111-73(129)59(37-40-65(97)123)104-69(125)52(7)100-80(136)88(12,13)110-70(126)53(8)101-81(137)89(14,15)113-76(132)62-34-30-43-118(62)85(141)93(22,23)109-54(9)120/h26-28,31-32,49-53,56-62,67-68,98,119H,29-30,33-48H2,1-25H3,(H2,95,121)(H2,96,122)(H2,97,123)(H,99,135)(H,100,136)(H,101,137)(H,102,127)(H,103,124)(H,104,125)(H,105,128)(H,106,138)(H,107,131)(H,108,139)(H,109,120)(H,110,126)(H,111,129)(H,112,130)(H,113,132)(H,114,134)(H,115,133)(H,116,140)/t52-,53-,56-,57-,58-,59-,60-,61-,62-,67-,68-/m0/s1
SMILES:	OCCNC[C@@H](N=C([C@@H](N=C([C@@H](N=C(C(N=C(C(N=C([C@H](C(C)C)N=C([C@@H]1CCCN1C(=O)C(N=C([C@@H](N=C(CN=C(C(N=C([C@H](C(C)C)N=C(C(N=C([C@@H](N=C([C@@H](N=C(C(N=C([C@@H](N=C(C(N=C([C@@H]1CCCN1C(=O)C(N=C(O)C)(C)C)O)(C)C)O)C)O)(C)C)O)C)O)CCC(=N)O)O)(C)C)O)O)(C)C)O)O)CC(C)C)O)(C)C)O)O)(C)C)O)(C)C)O)CCC(=N)O)O)CCC(=N)O)O)Cc1ccccc1
Synthetic Gene Cluster:	n.a.
ChEMBL Identifier:	CHEMBL2372610
PubChem CID:	73347201
Chemical Classification:**	CHEMONTID:0000000 [Organic compounds] [CHEMONTID:0003297] Organic Polymers [CHEMONTID:0003298] Polypeptides

*Note: the InCHIKey will be temporarily assigned as the "Common Name" if no IUPAC name or alternative short name is available.
**Note: the Chemical Classification was calculated by NPClassifier Version 1.5. Reference: PMID:34662515.

Species Source

Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Isolation Part	Collection Location	Collection Time	Reference
NPO33032	septocylindrium sp. ll-z1518	Species	n.a.	n.a.	n.a.	n.a.	n.a.	PMID[17288478]

☑ Note for Reference:
In addition to directly collecting NP source organism data from primary literature (where reference will provided as NCBI PMID or DOI links), NPASS also integrated them from below databases:
☉ UNPD: Universal Natural Products Database [PMID: 23638153].
☉ StreptomeDB: a database of streptomycetes natural products [PMID: 33051671].
☉ TM-MC: a database of medicinal materials and chemical compounds in Northeast Asian traditional medicine [PMID: 26156871].
☉ TCM@Taiwan: a Traditional Chinese Medicine database [PMID: 21253603].
☉ TCMID: a Traditional Chinese Medicine database [PMID: 29106634].
☉ TCMSP: The traditional Chinese medicine systems pharmacology database and analysis platform [PMID: 24735618].
☉ HerDing: a herb recommendation system to treat diseases using genes and chemicals [PMID: 26980517].
☉ MetaboLights: a metabolomics database [PMID: 27010336].
☉ FooDB: a database of constituents, chemistry and biology of food species [www.foodb.ca].

NP Quantity Composition/Concentration

Organism ID	NP ID	Organism Material Preparation	Organism Part	NP Quantity (Standard)	NP Quantity (Minimum)	NP Quantity (Maximum)	Quantity Unit	Reference

☑ Note for Reference:
In addition to directly collecting NP quantitative data from primary literature (where reference will provided as NCBI PMID or DOI links), NPASS also integrated NP quantitative records for specific NP domains (e.g., NPS from foods or herbs) from domain-specific databases. These databases include:
☉ DUKE: Dr. Duke's Phytochemical and Ethnobotanical Databases.
☉ PHENOL EXPLORER: is the first comprehensive database on polyphenol content in foods [PMID: 24103452], its homepage can be accessed at here.
☉ FooDB: a database of constituents, chemistry and biology of food species [www.foodb.ca].

Biological Activity

Activity Type	# Activity
MIC	6

Activity Type	# Activity
Organism	6

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	8.0	ug.mL-1	PMID[493192]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	16.0	ug.mL-1	PMID[493192]
NPT1531	Organism	Enterococcus faecium	Enterococcus faecium	MIC	=	8.0	ug.mL-1	PMID[493192]
NPT19	Organism	Escherichia coli	Escherichia coli	MIC	=	8.0	ug.mL-1	PMID[493192]
NPT19	Organism	Escherichia coli	Escherichia coli	MIC	>	128.0	ug.mL-1	PMID[493192]
NPT20	Organism	Candida albicans	Candida albicans	MIC	=	16.0	ug.mL-1	PMID[493192]

☑ Note for Activity Records:
☉ The quantitative biological activities were primarily integrated from ChEMBL (Version-30) database and were also directly collected from PubMed literature. PubMed PMID was provided as the reference link for each activity record.

Chemically structural similarity: I. Similar Active Natural Products in NPASS

Top-200 similar NPs were calculated against the active-NP-set (includes 4,3285 NPs with experimentally-derived bioactivity available in NPASS)

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules. Tc lies between [0, 1] where '1' indicates the highest similarity. What is Tanimoto coefficient

● The left chart: Distribution of similarity level between NPC141050 and all remaining natural products in the NPASS database.
● The right table: Most similar natural products (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	128
0.1-0.2	991
0.2-0.3	8982
0.3-0.4	22596
0.4-0.5	7692
0.5-0.6	1608
0.6-0.7	454
0.7-0.8	201
0.8-0.85	27
0.85-0.9	9
0.9-0.95	7
0.95-1	2

Similarity Score	Similarity Level	Natural Product ID
0.9248	High Similarity	NPC77905
0.8722	High Similarity	NPC287401
0.8712	High Similarity	NPC130309
0.8594	High Similarity	NPC202521
0.8516	High Similarity	NPC476990
0.8462	Intermediate Similarity	NPC46427
0.8462	Intermediate Similarity	NPC6975
0.8385	Intermediate Similarity	NPC252878
0.8372	Intermediate Similarity	NPC200964
0.8298	Intermediate Similarity	NPC315266
0.8227	Intermediate Similarity	NPC476978
0.8227	Intermediate Similarity	NPC52748
0.8222	Intermediate Similarity	NPC200589
0.8188	Intermediate Similarity	NPC469901
0.8138	Intermediate Similarity	NPC7817
0.8138	Intermediate Similarity	NPC475168
0.8121	Intermediate Similarity	NPC469898
0.8095	Intermediate Similarity	NPC470902
0.8088	Intermediate Similarity	NPC300315
0.8074	Intermediate Similarity	NPC319766
0.8069	Intermediate Similarity	NPC2501
0.8029	Intermediate Similarity	NPC255447
0.8	Intermediate Similarity	NPC471821
0.8	Intermediate Similarity	NPC471820
0.7987	Intermediate Similarity	NPC473000
0.7986	Intermediate Similarity	NPC314358
0.7973	Intermediate Similarity	NPC473002
0.7933	Intermediate Similarity	NPC324850
0.7919	Intermediate Similarity	NPC469903
0.7917	Intermediate Similarity	NPC316008
0.7917	Intermediate Similarity	NPC313867
0.7905	Intermediate Similarity	NPC122590
0.7895	Intermediate Similarity	NPC71684
0.7847	Intermediate Similarity	NPC315283
0.7847	Intermediate Similarity	NPC314388
0.7817	Intermediate Similarity	NPC89489
0.7803	Intermediate Similarity	NPC470546
0.78	Intermediate Similarity	NPC244509
0.7786	Intermediate Similarity	NPC470544
0.7785	Intermediate Similarity	NPC56685
0.7754	Intermediate Similarity	NPC111428
0.7746	Intermediate Similarity	NPC471264
0.7746	Intermediate Similarity	NPC471265
0.774	Intermediate Similarity	NPC262077
0.7736	Intermediate Similarity	NPC469900
0.7727	Intermediate Similarity	NPC470545
0.7712	Intermediate Similarity	NPC469902
0.7712	Intermediate Similarity	NPC473003
0.7697	Intermediate Similarity	NPC297145
0.7697	Intermediate Similarity	NPC197743
0.7692	Intermediate Similarity	NPC476133
0.7692	Intermediate Similarity	NPC92784
0.7692	Intermediate Similarity	NPC470884
0.7692	Intermediate Similarity	NPC98424
0.7692	Intermediate Similarity	NPC178662
0.7667	Intermediate Similarity	NPC473341
0.7667	Intermediate Similarity	NPC262166
0.7664	Intermediate Similarity	NPC101719
0.7652	Intermediate Similarity	NPC285926
0.7652	Intermediate Similarity	NPC14672
0.7652	Intermediate Similarity	NPC315276
0.7652	Intermediate Similarity	NPC239357
0.7647	Intermediate Similarity	NPC175726
0.7647	Intermediate Similarity	NPC244336
0.7647	Intermediate Similarity	NPC474082
0.7639	Intermediate Similarity	NPC239762
0.7639	Intermediate Similarity	NPC163392
0.7635	Intermediate Similarity	NPC240848
0.7626	Intermediate Similarity	NPC473322
0.7606	Intermediate Similarity	NPC248283
0.7591	Intermediate Similarity	NPC22746
0.7591	Intermediate Similarity	NPC222466
0.7582	Intermediate Similarity	NPC326349
0.7582	Intermediate Similarity	NPC323336
0.7569	Intermediate Similarity	NPC132636
0.7562	Intermediate Similarity	NPC477462
0.7551	Intermediate Similarity	NPC5620
0.7547	Intermediate Similarity	NPC328494
0.7532	Intermediate Similarity	NPC1390
0.7532	Intermediate Similarity	NPC62104
0.7517	Intermediate Similarity	NPC476259
0.7434	Intermediate Similarity	NPC261934
0.7434	Intermediate Similarity	NPC5194
0.7434	Intermediate Similarity	NPC202198
0.7432	Intermediate Similarity	NPC209509
0.7432	Intermediate Similarity	NPC322878
0.7421	Intermediate Similarity	NPC469904
0.7417	Intermediate Similarity	NPC473491
0.7378	Intermediate Similarity	NPC472999
0.7372	Intermediate Similarity	NPC471527
0.7368	Intermediate Similarity	NPC300443
0.7358	Intermediate Similarity	NPC63040
0.7351	Intermediate Similarity	NPC129666
0.7351	Intermediate Similarity	NPC283783
0.7347	Intermediate Similarity	NPC269398
0.7347	Intermediate Similarity	NPC263493
0.7342	Intermediate Similarity	NPC210377
0.7342	Intermediate Similarity	NPC5719
0.7342	Intermediate Similarity	NPC22883
0.7342	Intermediate Similarity	NPC217804
0.7333	Intermediate Similarity	NPC311658
0.7325	Intermediate Similarity	NPC241794
0.7325	Intermediate Similarity	NPC73655
0.7297	Intermediate Similarity	NPC176226
0.7297	Intermediate Similarity	NPC161069
0.7296	Intermediate Similarity	NPC61004
0.7296	Intermediate Similarity	NPC15068
0.7279	Intermediate Similarity	NPC46098
0.7279	Intermediate Similarity	NPC268841
0.7279	Intermediate Similarity	NPC307357
0.7256	Intermediate Similarity	NPC473001
0.7255	Intermediate Similarity	NPC162104
0.725	Intermediate Similarity	NPC328649
0.725	Intermediate Similarity	NPC302597
0.7239	Intermediate Similarity	NPC33742
0.723	Intermediate Similarity	NPC476989
0.723	Intermediate Similarity	NPC168113
0.7222	Intermediate Similarity	NPC246079
0.7181	Intermediate Similarity	NPC197682
0.7168	Intermediate Similarity	NPC477638
0.7168	Intermediate Similarity	NPC477632
0.7164	Intermediate Similarity	NPC35850
0.7164	Intermediate Similarity	NPC276949
0.716	Intermediate Similarity	NPC475123
0.716	Intermediate Similarity	NPC46009
0.716	Intermediate Similarity	NPC475204
0.7143	Intermediate Similarity	NPC68865
0.7143	Intermediate Similarity	NPC127741
0.7135	Intermediate Similarity	NPC477636
0.7134	Intermediate Similarity	NPC471165
0.7114	Intermediate Similarity	NPC469426
0.7114	Intermediate Similarity	NPC469427
0.7105	Intermediate Similarity	NPC138775
0.7105	Intermediate Similarity	NPC16188
0.7105	Intermediate Similarity	NPC329761
0.7105	Intermediate Similarity	NPC225648
0.7102	Intermediate Similarity	NPC100321
0.7099	Intermediate Similarity	NPC129486
0.709	Intermediate Similarity	NPC474584
0.7086	Intermediate Similarity	NPC201244
0.7086	Intermediate Similarity	NPC477217
0.7075	Intermediate Similarity	NPC314835
0.7067	Intermediate Similarity	NPC139326
0.7052	Intermediate Similarity	NPC477631
0.703	Intermediate Similarity	NPC136797
0.7024	Intermediate Similarity	NPC477637
0.7019	Intermediate Similarity	NPC63931
0.7006	Intermediate Similarity	NPC476268
0.7	Intermediate Similarity	NPC68650
0.6994	Remote Similarity	NPC280022
0.6993	Remote Similarity	NPC145113
0.6993	Remote Similarity	NPC135121
0.6981	Remote Similarity	NPC24617
0.697	Remote Similarity	NPC475532
0.6954	Remote Similarity	NPC468984
0.6937	Remote Similarity	NPC114806
0.6933	Remote Similarity	NPC141957
0.6932	Remote Similarity	NPC329295
0.6932	Remote Similarity	NPC477639
0.6929	Remote Similarity	NPC473501
0.6929	Remote Similarity	NPC475439
0.6928	Remote Similarity	NPC165285
0.6928	Remote Similarity	NPC17698
0.6923	Remote Similarity	NPC473404
0.6914	Remote Similarity	NPC472923
0.6906	Remote Similarity	NPC314992
0.6897	Remote Similarity	NPC469666
0.6894	Remote Similarity	NPC327481
0.6884	Remote Similarity	NPC2265
0.6875	Remote Similarity	NPC477937
0.687	Remote Similarity	NPC194390
0.687	Remote Similarity	NPC88267
0.687	Remote Similarity	NPC113326
0.687	Remote Similarity	NPC224610
0.6867	Remote Similarity	NPC306804
0.6867	Remote Similarity	NPC137627
0.6863	Remote Similarity	NPC471680
0.685	Remote Similarity	NPC25565
0.6839	Remote Similarity	NPC105717
0.6826	Remote Similarity	NPC26108
0.6818	Remote Similarity	NPC314114
0.6815	Remote Similarity	NPC233702
0.6812	Remote Similarity	NPC101139
0.6809	Remote Similarity	NPC477061
0.6809	Remote Similarity	NPC478015
0.6809	Remote Similarity	NPC45777
0.6809	Remote Similarity	NPC478014
0.6809	Remote Similarity	NPC478016
0.6805	Remote Similarity	NPC97526
0.6805	Remote Similarity	NPC119652
0.6792	Remote Similarity	NPC473580
0.6767	Remote Similarity	NPC474804
0.6767	Remote Similarity	NPC130898
0.6767	Remote Similarity	NPC474973
0.6766	Remote Similarity	NPC273755
0.676	Remote Similarity	NPC473640
0.6757	Remote Similarity	NPC325479
0.6748	Remote Similarity	NPC471052
0.6748	Remote Similarity	NPC471053
0.6748	Remote Similarity	NPC471051

Chemically structural similarity: II. Similar Clinical/Approved Drugs

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules.

● The left chart: Distribution of similarity level between NPC141050 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	100
0.1-0.2	355
0.2-0.3	722
0.3-0.4	2787
0.4-0.5	3708
0.5-0.6	1249
0.6-0.7	184
0.7-0.8	43
0.8-0.85	2
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.8358	Intermediate Similarity	NPD7979	Clinical (unspecified phase)
0.8346	Intermediate Similarity	NPD5339	Clinical (unspecified phase)
0.8014	Intermediate Similarity	NPD7728	Clinical (unspecified phase)
0.8	Intermediate Similarity	NPD4782	Clinical (unspecified phase)
0.7986	Intermediate Similarity	NPD4791	Clinical (unspecified phase)
0.7872	Intermediate Similarity	NPD8173	Phase 2
0.7872	Intermediate Similarity	NPD8172	Phase 2
0.7778	Intermediate Similarity	NPD8076	Discontinued
0.7714	Intermediate Similarity	NPD3632	Clinical (unspecified phase)
0.7692	Intermediate Similarity	NPD6901	Phase 3
0.7676	Intermediate Similarity	NPD7113	Clinical (unspecified phase)
0.7647	Intermediate Similarity	NPD2584	Suspended
0.7606	Intermediate Similarity	NPD8416	Discontinued
0.7603	Intermediate Similarity	NPD5341	Clinical (unspecified phase)
0.7518	Intermediate Similarity	NPD3071	Approved
0.7518	Intermediate Similarity	NPD3072	Approved
0.7518	Intermediate Similarity	NPD3073	Approved
0.7517	Intermediate Similarity	NPD8290	Clinical (unspecified phase)
0.75	Intermediate Similarity	NPD4175	Approved
0.75	Intermediate Similarity	NPD4177	Approved
0.75	Intermediate Similarity	NPD5725	Approved
0.7468	Intermediate Similarity	NPD7118	Clinical (unspecified phase)
0.7447	Intermediate Similarity	NPD4676	Approved
0.7445	Intermediate Similarity	NPD4761	Approved
0.7445	Intermediate Similarity	NPD4762	Approved
0.7394	Intermediate Similarity	NPD6919	Clinical (unspecified phase)
0.7379	Intermediate Similarity	NPD6073	Approved
0.7357	Intermediate Similarity	NPD2585	Clinical (unspecified phase)
0.7351	Intermediate Similarity	NPD6631	Clinical (unspecified phase)
0.7351	Intermediate Similarity	NPD7892	Clinical (unspecified phase)
0.7324	Intermediate Similarity	NPD5263	Approved
0.7299	Intermediate Similarity	NPD7342	Discontinued
0.7292	Intermediate Similarity	NPD7634	Clinical (unspecified phase)
0.729	Intermediate Similarity	NPD7267	Clinical (unspecified phase)
0.7203	Intermediate Similarity	NPD4125	Approved
0.72	Intermediate Similarity	NPD6860	Clinical (unspecified phase)
0.7192	Intermediate Similarity	NPD8643	Discontinued
0.7188	Intermediate Similarity	NPD8303	Discontinued
0.7172	Intermediate Similarity	NPD5747	Discontinued
0.7163	Intermediate Similarity	NPD5367	Discontinued
0.7154	Intermediate Similarity	NPD7130	Phase 3
0.7124	Intermediate Similarity	NPD6088	Approved
0.7103	Intermediate Similarity	NPD1330	Phase 2
0.7103	Intermediate Similarity	NPD1329	Clinical (unspecified phase)
0.7095	Intermediate Similarity	NPD4126	Approved
0.7086	Intermediate Similarity	NPD5265	Approved
0.7086	Intermediate Similarity	NPD5264	Approved
0.7071	Intermediate Similarity	NPD4706	Clinical (unspecified phase)
0.7063	Intermediate Similarity	NPD3588	Discontinued
0.7047	Intermediate Similarity	NPD5301	Clinical (unspecified phase)
0.7034	Intermediate Similarity	NPD4794	Discontinued
0.7032	Intermediate Similarity	NPD7613	Discontinued
0.7014	Intermediate Similarity	NPD3626	Phase 3
0.7014	Intermediate Similarity	NPD3040	Approved
0.7007	Intermediate Similarity	NPD5323	Approved
0.7007	Intermediate Similarity	NPD4153	Approved
0.6993	Remote Similarity	NPD8323	Discontinued
0.6972	Remote Similarity	NPD4677	Discontinued
0.697	Remote Similarity	NPD8124	Phase 3
0.697	Remote Similarity	NPD7964	Clinical (unspecified phase)
0.697	Remote Similarity	NPD7965	Phase 2
0.697	Remote Similarity	NPD8126	Clinical (unspecified phase)
0.6959	Remote Similarity	NPD4757	Clinical (unspecified phase)
0.6954	Remote Similarity	NPD7720	Phase 2
0.6954	Remote Similarity	NPD2087	Approved
0.6954	Remote Similarity	NPD2088	Approved
0.6944	Remote Similarity	NPD3604	Clinical (unspecified phase)
0.6943	Remote Similarity	NPD6670	Clinical (unspecified phase)
0.6923	Remote Similarity	NPD6078	Clinical (unspecified phase)
0.6908	Remote Similarity	NPD6681	Discovery
0.6906	Remote Similarity	NPD2218	Phase 2
0.6906	Remote Similarity	NPD2217	Approved
0.6892	Remote Similarity	NPD6623	Phase 3
0.6871	Remote Similarity	NPD2078	Clinical (unspecified phase)
0.6871	Remote Similarity	NPD5299	Approved
0.6857	Remote Similarity	NPD4504	Clinical (unspecified phase)
0.6846	Remote Similarity	NPD3908	Approved
0.6835	Remote Similarity	NPD8315	Phase 1
0.6828	Remote Similarity	NPD3608	Clinical (unspecified phase)
0.6812	Remote Similarity	NPD7508	Discontinued
0.6779	Remote Similarity	NPD5296	Approved
0.6759	Remote Similarity	NPD3029	Clinical (unspecified phase)
0.6755	Remote Similarity	NPD6852	Discontinued
0.6746	Remote Similarity	NPD1814	Approved
0.6746	Remote Similarity	NPD1812	Approved
0.6735	Remote Similarity	NPD6359	Clinical (unspecified phase)
0.6732	Remote Similarity	NPD2022	Approved
0.673	Remote Similarity	NPD4647	Approved
0.673	Remote Similarity	NPD4646	Approved
0.673	Remote Similarity	NPD4648	Approved
0.6728	Remote Similarity	NPD4557	Approved
0.6714	Remote Similarity	NPD7522	Discontinued
0.6712	Remote Similarity	NPD4151	Approved
0.671	Remote Similarity	NPD6676	Phase 2
0.6709	Remote Similarity	NPD5230	Approved
0.6709	Remote Similarity	NPD5229	Approved
0.6706	Remote Similarity	NPD6368	Clinical (unspecified phase)
0.669	Remote Similarity	NPD3125	Approved
0.669	Remote Similarity	NPD6792	Phase 3
0.6689	Remote Similarity	NPD2044	Approved
0.6689	Remote Similarity	NPD2048	Approved
0.6689	Remote Similarity	NPD2047	Approved
0.6689	Remote Similarity	NPD21	Approved
0.6689	Remote Similarity	NPD2046	Approved
0.6689	Remote Similarity	NPD8125	Discontinued
0.6689	Remote Similarity	NPD2045	Approved
0.6689	Remote Similarity	NPD2043	Approved
0.6689	Remote Similarity	NPD2051	Approved
0.6689	Remote Similarity	NPD2049	Clinical (unspecified phase)
0.6689	Remote Similarity	NPD2050	Clinical (unspecified phase)
0.6687	Remote Similarity	NPD6304	Approved
0.6687	Remote Similarity	NPD6303	Approved
0.6686	Remote Similarity	NPD8022	Clinical (unspecified phase)
0.6667	Remote Similarity	NPD7602	Clinical (unspecified phase)
0.6645	Remote Similarity	NPD6294	Approved
0.6645	Remote Similarity	NPD6295	Approved
0.6644	Remote Similarity	NPD5581	Approved
0.6624	Remote Similarity	NPD3510	Approved
0.6624	Remote Similarity	NPD3509	Approved
0.66	Remote Similarity	NPD941	Approved
0.6587	Remote Similarity	NPD7484	Phase 3
0.6587	Remote Similarity	NPD7485	Phase 3
0.6582	Remote Similarity	NPD3988	Approved
0.6582	Remote Similarity	NPD3987	Approved
0.6571	Remote Similarity	NPD1348	Approved
0.6564	Remote Similarity	NPD8630	Approved
0.6556	Remote Similarity	NPD8265	Approved
0.6545	Remote Similarity	NPD8351	Phase 2
0.6525	Remote Similarity	NPD3123	Discovery
0.6524	Remote Similarity	NPD4567	Approved
0.6524	Remote Similarity	NPD4566	Approved
0.6516	Remote Similarity	NPD7978	Discontinued
0.65	Remote Similarity	NPD7303	Discontinued
0.65	Remote Similarity	NPD747	Discontinued
0.6497	Remote Similarity	NPD5298	Clinical (unspecified phase)
0.6494	Remote Similarity	NPD4158	Clinical (unspecified phase)
0.6494	Remote Similarity	NPD3480	Approved
0.6479	Remote Similarity	NPD3806	Clinical (unspecified phase)
0.6478	Remote Similarity	NPD5613	Approved
0.6478	Remote Similarity	NPD5614	Approved
0.6474	Remote Similarity	NPD6119	Clinical (unspecified phase)
0.6467	Remote Similarity	NPD4497	Clinical (unspecified phase)
0.6463	Remote Similarity	NPD2031	Discontinued
0.6444	Remote Similarity	NPD999	Phase 2
0.6444	Remote Similarity	NPD1040	Phase 2
0.6443	Remote Similarity	NPD5759	Approved
0.6443	Remote Similarity	NPD7828	Discontinued
0.6439	Remote Similarity	NPD787	Suspended
0.6433	Remote Similarity	NPD3508	Approved
0.6429	Remote Similarity	NPD4214	Discontinued
0.642	Remote Similarity	NPD6557	Phase 2
0.6415	Remote Similarity	NPD6609	Clinical (unspecified phase)
0.6414	Remote Similarity	NPD2956	Clinical (unspecified phase)
0.6412	Remote Similarity	NPD528	Clinical (unspecified phase)
0.6408	Remote Similarity	NPD1344	Phase 2
0.6405	Remote Similarity	NPD5780	Phase 2
0.6392	Remote Similarity	NPD1968	Approved
0.6392	Remote Similarity	NPD1967	Approved
0.6391	Remote Similarity	NPD4760	Clinical (unspecified phase)
0.6389	Remote Similarity	NPD1922	Discontinued
0.6386	Remote Similarity	NPD2097	Approved
0.6386	Remote Similarity	NPD7080	Clinical (unspecified phase)
0.6382	Remote Similarity	NPD3561	Clinical (unspecified phase)
0.6375	Remote Similarity	NPD2014	Approved
0.6375	Remote Similarity	NPD2016	Approved
0.6375	Remote Similarity	NPD2013	Approved
0.6369	Remote Similarity	NPD2436	Approved
0.6369	Remote Similarity	NPD2437	Approved
0.6358	Remote Similarity	NPD3136	Phase 2
0.6357	Remote Similarity	NPD480	Approved
0.6353	Remote Similarity	NPD4652	Approved
0.6348	Remote Similarity	NPD8103	Clinical (unspecified phase)
0.6346	Remote Similarity	NPD7512	Approved
0.6346	Remote Similarity	NPD7511	Approved
0.6341	Remote Similarity	NPD2891	Approved
0.6341	Remote Similarity	NPD8417	Discontinued
0.6338	Remote Similarity	NPD2622	Approved
0.6333	Remote Similarity	NPD8240	Discontinued
0.6331	Remote Similarity	NPD2583	Phase 2
0.6327	Remote Similarity	NPD5335	Discontinued
0.6324	Remote Similarity	NPD5717	Approved
0.6323	Remote Similarity	NPD8154	Clinical (unspecified phase)
0.6319	Remote Similarity	NPD6343	Approved
0.6319	Remote Similarity	NPD6345	Approved
0.6312	Remote Similarity	NPD3519	Discontinued
0.631	Remote Similarity	NPD2098	Approved
0.6309	Remote Similarity	NPD3606	Clinical (unspecified phase)
0.6306	Remote Similarity	NPD2093	Discontinued
0.6296	Remote Similarity	NPD5638	Approved
0.628	Remote Similarity	NPD2603	Clinical (unspecified phase)
0.6277	Remote Similarity	NPD8272	Phase 2
0.627	Remote Similarity	NPD7621	Clinical (unspecified phase)
0.6265	Remote Similarity	NPD7011	Discontinued
0.6264	Remote Similarity	NPD8362	Clinical (unspecified phase)
0.626	Remote Similarity	NPD4814	Discontinued
0.626	Remote Similarity	NPD7841	Clinical (unspecified phase)
0.6259	Remote Similarity	NPD1108	Approved
0.6259	Remote Similarity	NPD1107	Approved
0.6258	Remote Similarity	NPD7523	Phase 3
0.6257	Remote Similarity	NPD7968	Clinical (unspecified phase)

Bioactivity similarity: Similar Natural Products in NPASS

Bioactivity similarity was calculated based on bioactivity descriptors of compounds. The bioactivity descriptors were calculated by a recently developed AI algorithm Chemical Checker (CC) [Nature Biotechnology, 38:1087–1096, 2020; Nature Communications, 12:3932, 2021], which evaluated bioactivity similarities at five levels:
☉ A: chemistry similarity;
☉ B: biological targets similarity;
☉ C: networks similarity;
☉ D: cell-based bioactivity similarity;
☉ E: similarity based on clinical data.

Those 5 categories of CC bioactivity descriptors were calculated and then subjected to manifold projection using UMAP algorithm, to project all NPs on a 2-Dimensional space. The current NP was highlighted with a small circle in the 2-D map. Below figures: left-to-right, A-to-E.

A: chemistry similarity

B: biological targets similarity

C: networks similarity

D: cell-based bioactivity similarity

E: similarity based on clinical data