NPASS Compound

Structure

CID153400 OpenBabel06191715522D 150156 0 0 1 0 0 0 0 0999 V2000 -2.6456 -1.5933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3776 -1.5933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.5020 7.4067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -23.4302 6.4067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -26.0283 8.9067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -26.8943 9.4067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -26.0283 7.9067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -23.1746 -1.2820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6767 4.0298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -24.1528 -1.4899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3677 4.9808 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 -27.7603 8.9067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -26.8943 7.4067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -22.8656 -0.3309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0076 3.2866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -24.8219 -0.7468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6104 5.1887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8090 1.4013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -20.8321 7.9067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -19.1001 7.9067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -20.8321 8.9067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -19.1001 8.9067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0121 -2.2142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.9039 4.9067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.3059 7.4067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7078 4.9067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5738 1.4067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9757 -1.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7553 -1.5451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.0379 4.4067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.1719 7.9067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7078 5.9067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5738 0.4067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8417 -1.5933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -25.1623 4.4067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6691 0.7431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -24.2962 4.9067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5116 -0.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -28.6264 7.4067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -19.9661 6.4067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -22.5642 1.9067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7796 1.9067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -26.0283 4.9067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -24.3438 1.8135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5886 3.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -20.8321 4.9067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1590 -1.2872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5116 -1.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.5020 6.4067 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -27.7603 7.9067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -19.9661 7.4067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -23.4302 1.4067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7796 2.9067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -19.9661 9.4067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -23.5347 0.4122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9706 3.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0611 -1.9052 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -24.5129 0.2043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2796 4.4456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.9039 5.9067 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -11.3059 6.4067 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -9.5738 4.4067 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.7078 1.9067 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.9757 -0.0933 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -25.1623 3.4067 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -28.6264 6.4067 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.3776 0.4067 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -19.1001 5.9067 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -22.5642 2.9067 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6456 1.4067 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -26.8943 4.4067 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9135 0.4067 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -21.6982 4.4067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2079 -0.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5474 -0.5669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.0379 3.4067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.1719 8.9067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8417 6.4067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4398 -0.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8417 -2.5933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -26.0283 5.9067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -29.4924 5.9067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.3680 5.9067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3179 -2.5743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -19.1001 4.9067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.7700 6.4067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.1719 5.9067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4398 4.9067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7078 2.9067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8417 0.4067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -26.0283 2.9067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2437 -0.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -23.4302 3.4067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5116 1.9067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -27.7603 4.9067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7796 -0.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8532 -0.9271 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -30.3584 6.4067 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -25.0129 1.0703 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2796 4.4456 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -19.9661 4.4067 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3669 -2.2653 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -15.6360 5.9067 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -21.6982 3.4067 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -13.0379 6.4067 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.4398 5.9067 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.5738 3.4067 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.8417 1.4067 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.1097 0.4067 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -24.2962 2.9067 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -27.7603 5.9067 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -18.2341 6.4067 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3776 1.4067 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -26.8943 3.4067 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6456 0.4067 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 -19.9661 10.4067 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -22.5642 4.9067 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5352 -1.6473 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2905 0.1022 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5963 -0.2579 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.1719 2.9067 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.9039 2.9067 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.3059 9.4067 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.0379 9.4067 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.8417 7.4067 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9757 5.9067 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.3059 0.4067 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.4398 -1.0933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.7078 -3.0933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9757 -3.0933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -25.1623 6.4067 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -26.8943 6.4067 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -29.4924 4.9067 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -17.3680 4.9067 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5258 -3.5525 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -18.2341 4.4067 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -14.7700 7.4067 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.1719 4.9067 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.3059 4.4067 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.8417 3.4067 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.7078 -0.0933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -26.0283 1.9067 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2437 -1.0933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -23.4302 4.4067 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5116 2.9067 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -28.6264 4.4067 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7796 -1.0933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -24.2962 5.9067 0.0000 S 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 4150 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 6 13 1 0 0 0 0 7 14 2 0 0 0 0 8 10 2 0 0 0 0 8 15 1 0 0 0 0 9 11 2 0 0 0 0 9 16 1 0 0 0 0 10 17 1 0 0 0 0 11 18 1 0 0 0 0 12 19 1 0 0 0 0 12 37 1 0 0 0 0 13 51 2 0 0 0 0 14 51 1 0 0 0 0 15 56 2 0 0 0 0 16 57 2 0 0 0 0 17 59 2 0 0 0 0 18 60 2 0 0 0 0 19 73 1 0 0 0 0 20 22 1 0 0 0 0 20 52 2 0 0 0 0 21 23 2 0 0 0 0 21 52 1 0 0 0 0 22 55 2 0 0 0 0 23 55 1 0 0 0 0 24 30 1 0 0 0 0 24 58 1 0 0 0 0 25 31 1 0 0 0 0 26 32 1 0 0 0 0 27 33 1 0 0 0 0 28 34 1 0 0 0 0 29 35 1 0 0 0 0 30 76 1 0 0 0 0 31 77 1 0 0 0 0 32 78 1 0 0 0 0 33 79 1 0 0 0 0 34 80 1 0 0 0 0 35 81 1 0 0 0 0 36 38 1 0 0 0 0 37117 1 0 0 0 0 38150 1 0 0 0 0 39 49 1 0 0 0 0 40 51 1 0 0 0 0 41 52 1 0 0 0 0 42 53 1 0 0 0 0 43 54 1 0 0 0 0 44 82 1 0 0 0 0 45 53 2 0 0 0 0 45100 1 0 0 0 0 46 54 2 0 0 0 0 46101 1 0 0 0 0 47 74 1 0 0 0 0 47102 1 0 0 0 0 48 75 1 0 0 0 0 48103 1 0 0 0 0 50 3 1 1 0 0 0 50 84 1 0 0 0 0 50104 1 0 0 0 0 53 56 1 0 0 0 0 54 57 1 0 0 0 0 55118 1 0 0 0 0 56 59 1 0 0 0 0 57 60 1 0 0 0 0 58 85 1 0 0 0 0 58 98 1 1 0 0 0 59100 1 0 0 0 0 60101 1 0 0 0 0 61 25 1 6 0 0 0 61 87 1 0 0 0 0 61106 1 0 0 0 0 62 26 1 1 0 0 0 62 88 1 0 0 0 0 62107 1 0 0 0 0 63 27 1 1 0 0 0 63 89 1 0 0 0 0 63108 1 0 0 0 0 64 28 1 1 0 0 0 64 90 1 0 0 0 0 64109 1 0 0 0 0 65 29 1 1 0 0 0 65 91 1 0 0 0 0 65110 1 0 0 0 0 66 36 1 1 0 0 0 66 92 1 0 0 0 0 66111 1 0 0 0 0 67 40 1 1 0 0 0 67 83 1 0 0 0 0 67112 1 0 0 0 0 68 39 1 1 0 0 0 68 93 1 0 0 0 0 68114 1 0 0 0 0 69 41 1 1 0 0 0 69 86 1 0 0 0 0 69113 1 0 0 0 0 70 42 1 6 0 0 0 70 94 1 0 0 0 0 70105 1 0 0 0 0 71 43 1 6 0 0 0 71 95 1 0 0 0 0 71116 1 0 0 0 0 72 44 1 1 0 0 0 72 96 1 0 0 0 0 72115 1 0 0 0 0 73 97 1 6 0 0 0 73117 1 0 0 0 0 74105 2 3 0 0 0 74119 1 0 0 0 0 75117 1 0 0 0 0 75120 2 0 0 0 0 76121 2 0 0 0 0 76122 1 0 0 0 0 77123 2 0 0 0 0 77124 1 0 0 0 0 78125 2 0 0 0 0 78126 1 0 0 0 0 79127 2 0 0 0 0 79128 1 0 0 0 0 80129 2 0 0 0 0 80130 1 0 0 0 0 81131 2 0 0 0 0 81132 1 0 0 0 0 82133 2 0 0 0 0 82134 1 0 0 0 0 83 99 2 0 0 0 0 83135 1 0 0 0 0 84113 2 3 0 0 0 84136 1 0 0 0 0 85103 2 3 0 0 0 85137 1 0 0 0 0 86102 2 3 0 0 0 86138 1 0 0 0 0 87104 2 3 0 0 0 87139 1 0 0 0 0 88106 2 3 0 0 0 88140 1 0 0 0 0 89107 2 3 0 0 0 89141 1 0 0 0 0 90108 2 3 0 0 0 90142 1 0 0 0 0 91109 2 3 0 0 0 91143 1 0 0 0 0 92115 2 3 0 0 0 92144 1 0 0 0 0 93110 2 3 0 0 0 93145 1 0 0 0 0 94111 2 3 0 0 0 94146 1 0 0 0 0 95114 2 3 0 0 0 95147 1 0 0 0 0 96112 2 3 0 0 0 96148 1 0 0 0 0 97116 2 3 0 0 0 97149 1 0 0 0 0 M END $$$$

Physi-Chem Properties

Molecular Weight:	2114.86
Volume:	2045.918
LogP:	1.352
LogD:	12.399
LogS:	-1.91
# Rotatable Bonds:	68
TPSA:	884.2
# H-Bond Aceptor:	52
# H-Bond Donor:	29
# Rings:	7
# Heavy Atoms:	53

MedChem Properties

QED Drug-Likeness Score:	0.013
Synthetic Accessibility Score:	8.312
Fsp3:	0.464
Lipinski Rule-of-5:	Rejected
Pfizer Rule:	Accepted
GSK Rule:	Rejected
BMS Rule:	2
Golden Triangle Rule:	Rejected
Chelating Alert:	0
PAINS Alert:	0

ADMET Properties (ADMETlab2.0)

ADMET: Absorption

Caco-2 Permeability:	-6.808
MDCK Permeability:	5.4281823395285755e-05
Pgp-inhibitor:	0.0
Pgp-substrate:	1.0
Human Intestinal Absorption (HIA):	0.963
20% Bioavailability (F20%):	0.086
30% Bioavailability (F30%):	0.045

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.837
Plasma Protein Binding (PPB):	52.94303512573242%
Volume Distribution (VD):	0.965
Pgp-substrate:	26.568239212036133%

ADMET: Metabolism

CYP1A2-inhibitor:	0.0
CYP1A2-substrate:	0.0
CYP2C19-inhibitor:	0.0
CYP2C19-substrate:	0.001
CYP2C9-inhibitor:	0.0
CYP2C9-substrate:	0.007
CYP2D6-inhibitor:	0.0
CYP2D6-substrate:	0.001
CYP3A4-inhibitor:	0.0
CYP3A4-substrate:	0.0

ADMET: Excretion

Clearance (CL):	-2.266
Half-life (T1/2):	0.803

ADMET: Toxicity

hERG Blockers:	0.0
Human Hepatotoxicity (H-HT):	1.0
Drug-inuced Liver Injury (DILI):	0.865
AMES Toxicity:	0.0
Rat Oral Acute Toxicity:	0.0
Maximum Recommended Daily Dose:	0.582
Skin Sensitization:	0.598
Carcinogencity:	0.016
Eye Corrosion:	0.003
Eye Irritation:	0.041
Respiratory Toxicity:	0.753

Download Data

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

Natural Product: NPC153400

Natural Product ID:	NPC153400
*Common Name:**	Gastrin
IUPAC Name:	n.a.
Synonyms:
Standard InCHIKey:	AOXOCDRNSPFDPE-UKEONUMOSA-N
Standard InCHI:	InChI=1S/C97H126N20O32S/c1-49(2)39-68(114-95(147)71(43-54-46-101-60-18-11-9-16-57(54)60)116-97(149)73-19-12-37-117(73)75(120)48-103-85(137)58(98)24-30-76(121)122)93(145)110-65(29-35-81(131)132)91(143)109-64(28-34-80(129)130)90(142)108-63(27-33-79(127)128)89(141)107-62(26-32-78(125)126)88(140)106-61(25-31-77(123)124)87(139)104-50(3)84(136)113-69(41-52-20-22-55(118)23-21-52)86(138)102-47-74(119)105-70(42-53-45-100-59-17-10-8-15-56(53)59)94(146)111-66(36-38-150-4)92(144)115-72(44-82(133)134)96(148)112-67(83(99)135)40-51-13-6-5-7-14-51/h5-11,13-18,20-23,45-46,49-50,58,61-73,100-101,118H,12,19,24-44,47-48,98H2,1-4H3,(H2,99,135)(H,102,138)(H,103,137)(H,104,139)(H,105,119)(H,106,140)(H,107,141)(H,108,142)(H,109,143)(H,110,145)(H,111,146)(H,112,148)(H,113,136)(H,114,147)(H,115,144)(H,116,149)(H,121,122)(H,123,124)(H,125,126)(H,127,128)(H,129,130)(H,131,132)(H,133,134)/t50-,58+,61-,62-,63-,64+,65+,66-,67-,68+,69-,70-,71+,72-,73+/m1/s1
SMILES:	CC(C)C[C@@H](C(=N[C@@H](CCC(=O)O)C(=N[C@@H](CCC(=O)O)C(=N[C@H](CCC(=O)O)C(=N[C@H](CCC(=O)O)C(=N[C@H](CCC(=O)O)C(=N[C@H](C)C(=N[C@H](Cc1ccc(cc1)O)C(=NCC(=N[C@H](Cc1c[nH]c2ccccc12)C(=N[C@H](CCSC)C(=N[C@H](CC(=O)O)C(=N[C@H](Cc1ccccc1)C(=N)O)O)O)O)O)O)O)O)O)O)O)O)O)N=C([C@H](Cc1c[nH]c2ccccc12)N=C([C@@H]1CCCN1C(=O)CN=C([C@H](CCC(=O)O)N)O)O)O
Synthetic Gene Cluster:	n.a.
ChEMBL Identifier:	CHEMBL413654
PubChem CID:	44288444
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
NPO27364	Gallus gallus	Species	Phasianidae	Eukaryota	n.a.	n.a.	n.a.	PMID[27439360]
NPO27364	Gallus gallus	Species	Phasianidae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO27364	Gallus gallus	Species	Phasianidae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO27364	Gallus gallus	Species	Phasianidae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO27364	Gallus gallus	Species	Phasianidae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]

☑ 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
EC50	2
IC50	1
Kd	2

Activity Type	# Activity
Individual Protein	4
Others	1

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT4729	Individual Protein	Cholecystokinin B receptor	Homo sapiens	Kd	=	3.2	nM	PMID[459849]
NPT4730	Individual Protein	Cholecystokinin B receptor	Rattus norvegicus	Kd	=	1.4	nM	PMID[459849]
NPT4730	Individual Protein	Cholecystokinin B receptor	Rattus norvegicus	EC50	=	1000.0	nM	PMID[459849]
NPT4731	Individual Protein	Cholecystokinin A receptor	Rattus norvegicus	IC50	=	0.2	nM	PMID[459850]
NPT2	Others	Unspecified		EC50	=	600.0	nM	PMID[459849]

☑ 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 NPC153400 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	461
0.1-0.2	2669
0.2-0.3	14189
0.3-0.4	16094
0.4-0.5	4428
0.5-0.6	3014
0.6-0.7	1553
0.7-0.8	238
0.8-0.85	29
0.85-0.9	15
0.9-0.95	6
0.95-1	1

Similarity Score	Similarity Level	Natural Product ID
0.9193	High Similarity	NPC325976
0.9013	High Similarity	NPC326363
0.872	High Similarity	NPC477633
0.8487	Intermediate Similarity	NPC477635
0.8487	Intermediate Similarity	NPC477630
0.8455	Intermediate Similarity	NPC28945
0.8384	Intermediate Similarity	NPC319232
0.8384	Intermediate Similarity	NPC24370
0.8178	Intermediate Similarity	NPC110602
0.8178	Intermediate Similarity	NPC478028
0.8178	Intermediate Similarity	NPC31385
0.8178	Intermediate Similarity	NPC75726
0.817	Intermediate Similarity	NPC323752
0.8143	Intermediate Similarity	NPC285343
0.8109	Intermediate Similarity	NPC478029
0.8097	Intermediate Similarity	NPC75634
0.808	Intermediate Similarity	NPC314056
0.8071	Intermediate Similarity	NPC478011
0.8039	Intermediate Similarity	NPC314176
0.8039	Intermediate Similarity	NPC477634
0.8017	Intermediate Similarity	NPC220852
0.7984	Intermediate Similarity	NPC478013
0.7935	Intermediate Similarity	NPC314882
0.793	Intermediate Similarity	NPC478012
0.7897	Intermediate Similarity	NPC473317
0.7883	Intermediate Similarity	NPC293917
0.788	Intermediate Similarity	NPC478006
0.7804	Intermediate Similarity	NPC478009
0.7797	Intermediate Similarity	NPC125597
0.7797	Intermediate Similarity	NPC323927
0.7792	Intermediate Similarity	NPC478157
0.7765	Intermediate Similarity	NPC315467
0.7764	Intermediate Similarity	NPC214142
0.7758	Intermediate Similarity	NPC171317
0.775	Intermediate Similarity	NPC321592
0.775	Intermediate Similarity	NPC54803
0.7741	Intermediate Similarity	NPC223409
0.7741	Intermediate Similarity	NPC95240
0.7731	Intermediate Similarity	NPC34580
0.7731	Intermediate Similarity	NPC124920
0.7731	Intermediate Similarity	NPC304307
0.7731	Intermediate Similarity	NPC118559
0.7731	Intermediate Similarity	NPC261251
0.7729	Intermediate Similarity	NPC162860
0.7722	Intermediate Similarity	NPC321939
0.7719	Intermediate Similarity	NPC54420
0.7718	Intermediate Similarity	NPC284888
0.7699	Intermediate Similarity	NPC100547
0.7692	Intermediate Similarity	NPC264285
0.7692	Intermediate Similarity	NPC477714
0.7667	Intermediate Similarity	NPC322135
0.7665	Intermediate Similarity	NPC478010
0.7652	Intermediate Similarity	NPC223791
0.7652	Intermediate Similarity	NPC107077
0.765	Intermediate Similarity	NPC477715
0.7644	Intermediate Similarity	NPC100321
0.7637	Intermediate Similarity	NPC16352
0.7635	Intermediate Similarity	NPC14288
0.7621	Intermediate Similarity	NPC155143
0.7617	Intermediate Similarity	NPC281049
0.7577	Intermediate Similarity	NPC475506
0.7576	Intermediate Similarity	NPC478158
0.7572	Intermediate Similarity	NPC323198
0.7561	Intermediate Similarity	NPC477861
0.7557	Intermediate Similarity	NPC213629
0.7556	Intermediate Similarity	NPC156704
0.7551	Intermediate Similarity	NPC15801
0.7544	Intermediate Similarity	NPC193761
0.7541	Intermediate Similarity	NPC245055
0.7541	Intermediate Similarity	NPC33064
0.7531	Intermediate Similarity	NPC328924
0.7522	Intermediate Similarity	NPC473640
0.752	Intermediate Similarity	NPC82472
0.7511	Intermediate Similarity	NPC320968
0.75	Intermediate Similarity	NPC63279
0.748	Intermediate Similarity	NPC184225
0.7469	Intermediate Similarity	NPC297642
0.7459	Intermediate Similarity	NPC477516
0.7458	Intermediate Similarity	NPC64216
0.7456	Intermediate Similarity	NPC315491
0.7456	Intermediate Similarity	NPC45459
0.7452	Intermediate Similarity	NPC263117
0.7452	Intermediate Similarity	NPC125181
0.7452	Intermediate Similarity	NPC242872
0.7449	Intermediate Similarity	NPC41679
0.7438	Intermediate Similarity	NPC476491
0.7426	Intermediate Similarity	NPC476041
0.7426	Intermediate Similarity	NPC304926
0.7406	Intermediate Similarity	NPC276657
0.7403	Intermediate Similarity	NPC473376
0.7388	Intermediate Similarity	NPC165743
0.7387	Intermediate Similarity	NPC94752
0.7384	Intermediate Similarity	NPC183407
0.7378	Intermediate Similarity	NPC99666
0.7366	Intermediate Similarity	NPC323244
0.7362	Intermediate Similarity	NPC82370
0.7347	Intermediate Similarity	NPC475969
0.7347	Intermediate Similarity	NPC475859
0.7344	Intermediate Similarity	NPC155444
0.7341	Intermediate Similarity	NPC178858
0.7336	Intermediate Similarity	NPC191382
0.7336	Intermediate Similarity	NPC33949
0.7336	Intermediate Similarity	NPC56109
0.7328	Intermediate Similarity	NPC475070
0.7328	Intermediate Similarity	NPC470500
0.7321	Intermediate Similarity	NPC321708
0.7317	Intermediate Similarity	NPC63031
0.7317	Intermediate Similarity	NPC207686
0.7316	Intermediate Similarity	NPC476874
0.7311	Intermediate Similarity	NPC74969
0.7306	Intermediate Similarity	NPC470730
0.7306	Intermediate Similarity	NPC477175
0.7306	Intermediate Similarity	NPC69843
0.7301	Intermediate Similarity	NPC324149
0.7298	Intermediate Similarity	NPC477549
0.7298	Intermediate Similarity	NPC272549
0.7295	Intermediate Similarity	NPC6215
0.7294	Intermediate Similarity	NPC316110
0.7294	Intermediate Similarity	NPC313587
0.7294	Intermediate Similarity	NPC315893
0.7291	Intermediate Similarity	NPC473312
0.728	Intermediate Similarity	NPC79386
0.7276	Intermediate Similarity	NPC474877
0.725	Intermediate Similarity	NPC303658
0.7247	Intermediate Similarity	NPC89987
0.7246	Intermediate Similarity	NPC5145
0.7236	Intermediate Similarity	NPC477176
0.7236	Intermediate Similarity	NPC470729
0.7233	Intermediate Similarity	NPC78609
0.7231	Intermediate Similarity	NPC474896
0.7229	Intermediate Similarity	NPC213308
0.7227	Intermediate Similarity	NPC54744
0.7227	Intermediate Similarity	NPC181081
0.7224	Intermediate Similarity	NPC186351
0.7222	Intermediate Similarity	NPC295452
0.7222	Intermediate Similarity	NPC171393
0.722	Intermediate Similarity	NPC313804
0.722	Intermediate Similarity	NPC315804
0.7213	Intermediate Similarity	NPC476818
0.721	Intermediate Similarity	NPC476098
0.7208	Intermediate Similarity	NPC27041
0.7206	Intermediate Similarity	NPC477177
0.7203	Intermediate Similarity	NPC476116
0.7202	Intermediate Similarity	NPC31097
0.7202	Intermediate Similarity	NPC478141
0.72	Intermediate Similarity	NPC46580
0.7194	Intermediate Similarity	NPC477108
0.7194	Intermediate Similarity	NPC477109
0.7194	Intermediate Similarity	NPC477107
0.719	Intermediate Similarity	NPC272174
0.7183	Intermediate Similarity	NPC81175
0.7174	Intermediate Similarity	NPC77555
0.7172	Intermediate Similarity	NPC229893
0.717	Intermediate Similarity	NPC117980
0.716	Intermediate Similarity	NPC60621
0.7156	Intermediate Similarity	NPC171171
0.7155	Intermediate Similarity	NPC229348
0.7154	Intermediate Similarity	NPC17487
0.7154	Intermediate Similarity	NPC475746
0.7154	Intermediate Similarity	NPC201831
0.7149	Intermediate Similarity	NPC269270
0.7143	Intermediate Similarity	NPC306376
0.7143	Intermediate Similarity	NPC131887
0.7137	Intermediate Similarity	NPC476451
0.7131	Intermediate Similarity	NPC162748
0.7124	Intermediate Similarity	NPC17059
0.7119	Intermediate Similarity	NPC14686
0.7111	Intermediate Similarity	NPC15102
0.7111	Intermediate Similarity	NPC314002
0.7109	Intermediate Similarity	NPC471891
0.7095	Intermediate Similarity	NPC322064
0.7095	Intermediate Similarity	NPC36405
0.7095	Intermediate Similarity	NPC330009
0.7083	Intermediate Similarity	NPC477610
0.7082	Intermediate Similarity	NPC63971
0.7082	Intermediate Similarity	NPC91868
0.7078	Intermediate Similarity	NPC74360
0.7078	Intermediate Similarity	NPC193267
0.7078	Intermediate Similarity	NPC213530
0.7073	Intermediate Similarity	NPC19170
0.7067	Intermediate Similarity	NPC204717
0.7056	Intermediate Similarity	NPC477607
0.7056	Intermediate Similarity	NPC194740
0.7056	Intermediate Similarity	NPC477608
0.7052	Intermediate Similarity	NPC182222
0.7046	Intermediate Similarity	NPC88008
0.7045	Intermediate Similarity	NPC60006
0.7042	Intermediate Similarity	NPC110182
0.7037	Intermediate Similarity	NPC473310
0.7036	Intermediate Similarity	NPC470784
0.7036	Intermediate Similarity	NPC101350
0.7026	Intermediate Similarity	NPC227582
0.7025	Intermediate Similarity	NPC469928
0.7025	Intermediate Similarity	NPC170114
0.7023	Intermediate Similarity	NPC63109
0.7022	Intermediate Similarity	NPC220765
0.7021	Intermediate Similarity	NPC476073
0.702	Intermediate Similarity	NPC39092
0.7014	Intermediate Similarity	NPC314603
0.7009	Intermediate Similarity	NPC252338

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 NPC153400 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	220
0.1-0.2	572
0.2-0.3	907
0.3-0.4	1701
0.4-0.5	2836
0.5-0.6	2196
0.6-0.7	666
0.7-0.8	50
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
0.8565	High Similarity	NPD8405	Clinical (unspecified phase)
0.8225	Intermediate Similarity	NPD7711	Discontinued
0.7937	Intermediate Similarity	NPD8284	Discontinued
0.7915	Intermediate Similarity	NPD7603	Discontinued
0.7883	Intermediate Similarity	NPD7621	Clinical (unspecified phase)
0.7873	Intermediate Similarity	NPD7948	Phase 1
0.7867	Intermediate Similarity	NPD8272	Phase 2
0.7802	Intermediate Similarity	NPD8406	Clinical (unspecified phase)
0.7778	Intermediate Similarity	NPD8073	Approved
0.7743	Intermediate Similarity	NPD8072	Approved
0.7716	Intermediate Similarity	NPD7971	Clinical (unspecified phase)
0.7716	Intermediate Similarity	NPD7970	Approved
0.7662	Intermediate Similarity	NPD7470	Discontinued
0.7642	Intermediate Similarity	NPD8493	Clinical (unspecified phase)
0.7557	Intermediate Similarity	NPD8110	Clinical (unspecified phase)
0.7554	Intermediate Similarity	NPD8093	Discontinued
0.7456	Intermediate Similarity	NPD484	Approved
0.7438	Intermediate Similarity	NPD8292	Phase 2
0.7426	Intermediate Similarity	NPD7823	Clinical (unspecified phase)
0.7393	Intermediate Similarity	NPD7998	Clinical (unspecified phase)
0.7373	Intermediate Similarity	NPD8094	Discontinued
0.7371	Intermediate Similarity	NPD7957	Phase 1
0.7371	Intermediate Similarity	NPD7958	Clinical (unspecified phase)
0.7366	Intermediate Similarity	NPD7730	Approved
0.7366	Intermediate Similarity	NPD7731	Approved
0.7362	Intermediate Similarity	NPD8013	Clinical (unspecified phase)
0.7358	Intermediate Similarity	NPD7950	Approved
0.7358	Intermediate Similarity	NPD7952	Approved
0.7358	Intermediate Similarity	NPD7789	Approved
0.7358	Intermediate Similarity	NPD7953	Approved
0.7358	Intermediate Similarity	NPD7790	Approved
0.7358	Intermediate Similarity	NPD7791	Approved
0.7358	Intermediate Similarity	NPD7951	Approved
0.7353	Intermediate Similarity	NPD8349	Phase 1
0.7339	Intermediate Similarity	NPD6838	Clinical (unspecified phase)
0.7336	Intermediate Similarity	NPD7780	Approved
0.7336	Intermediate Similarity	NPD7781	Approved
0.7306	Intermediate Similarity	NPD7824	Approved
0.7284	Intermediate Similarity	NPD7271	Approved
0.7269	Intermediate Similarity	NPD5575	Clinical (unspecified phase)
0.7234	Intermediate Similarity	NPD7947	Clinical (unspecified phase)
0.7224	Intermediate Similarity	NPD8430	Approved
0.7218	Intermediate Similarity	NPD5040	Clinical (unspecified phase)
0.7202	Intermediate Similarity	NPD8356	Approved
0.7191	Intermediate Similarity	NPD8322	Phase 2
0.7191	Intermediate Similarity	NPD7655	Discontinued
0.7186	Intermediate Similarity	NPD8395	Approved
0.7186	Intermediate Similarity	NPD8396	Approved
0.7185	Intermediate Similarity	NPD7594	Clinical (unspecified phase)
0.7179	Intermediate Similarity	NPD5426	Phase 3
0.7143	Intermediate Similarity	NPD2096	Phase 2
0.7143	Intermediate Similarity	NPD2091	Phase 2
0.7131	Intermediate Similarity	NPD6824	Clinical (unspecified phase)
0.7125	Intermediate Similarity	NPD8112	Clinical (unspecified phase)
0.7101	Intermediate Similarity	NPD7809	Clinical (unspecified phase)
0.7098	Intermediate Similarity	NPD2094	Phase 2
0.7098	Intermediate Similarity	NPD2095	Phase 2
0.7098	Intermediate Similarity	NPD2092	Phase 2
0.7087	Intermediate Similarity	NPD7944	Discontinued
0.7085	Intermediate Similarity	NPD8464	Clinical (unspecified phase)
0.7085	Intermediate Similarity	NPD7181	Phase 3
0.708	Intermediate Similarity	NPD7558	Phase 2
0.7077	Intermediate Similarity	NPD8247	Approved
0.7077	Intermediate Similarity	NPD8246	Approved
0.705	Intermediate Similarity	NPD8255	Phase 2
0.7048	Intermediate Similarity	NPD6141	Clinical (unspecified phase)
0.7048	Intermediate Similarity	NPD8431	Approved
0.7036	Intermediate Similarity	NPD8524	Approved
0.7029	Intermediate Similarity	NPD7825	Clinical (unspecified phase)
0.7025	Intermediate Similarity	NPD5612	Discontinued
0.7022	Intermediate Similarity	NPD5728	Clinical (unspecified phase)
0.702	Intermediate Similarity	NPD7770	Phase 3
0.7017	Intermediate Similarity	NPD7665	Phase 2
0.7017	Intermediate Similarity	NPD7666	Phase 3
0.7014	Intermediate Similarity	NPD8279	Clinical (unspecified phase)
0.7008	Intermediate Similarity	NPD8017	Clinical (unspecified phase)
0.7008	Intermediate Similarity	NPD8016	Phase 3
0.7	Intermediate Similarity	NPD6665	Discontinued
0.6996	Remote Similarity	NPD8000	Clinical (unspecified phase)
0.6983	Remote Similarity	NPD6449	Clinical (unspecified phase)
0.6978	Remote Similarity	NPD8364	Approved
0.6978	Remote Similarity	NPD8363	Approved
0.6971	Remote Similarity	NPD8096	Phase 3
0.6971	Remote Similarity	NPD8459	Approved
0.6971	Remote Similarity	NPD8097	Phase 3
0.6971	Remote Similarity	NPD8458	Clinical (unspecified phase)
0.6971	Remote Similarity	NPD8460	Approved
0.6966	Remote Similarity	NPD6999	Discontinued
0.6966	Remote Similarity	NPD7000	Clinical (unspecified phase)
0.6965	Remote Similarity	NPD5483	Clinical (unspecified phase)
0.6964	Remote Similarity	NPD6173	Approved
0.6962	Remote Similarity	NPD8098	Approved
0.696	Remote Similarity	NPD6344	Clinical (unspecified phase)
0.6946	Remote Similarity	NPD2916	Discontinued
0.6942	Remote Similarity	NPD8488	Clinical (unspecified phase)
0.694	Remote Similarity	NPD7393	Clinical (unspecified phase)
0.694	Remote Similarity	NPD8489	Phase 1
0.6933	Remote Similarity	NPD6595	Phase 3
0.6933	Remote Similarity	NPD7001	Phase 3
0.6931	Remote Similarity	NPD8525	Approved
0.6926	Remote Similarity	NPD8365	Clinical (unspecified phase)
0.6923	Remote Similarity	NPD5482	Discontinued
0.6923	Remote Similarity	NPD7769	Phase 3
0.6923	Remote Similarity	NPD8101	Phase 3
0.6914	Remote Similarity	NPD7576	Discontinued
0.6908	Remote Similarity	NPD8289	Discontinued
0.6905	Remote Similarity	NPD4885	Approved
0.6891	Remote Similarity	NPD5901	Discontinued
0.689	Remote Similarity	NPD7853	Phase 2
0.6886	Remote Similarity	NPD8428	Approved
0.6886	Remote Similarity	NPD8467	Approved
0.6886	Remote Similarity	NPD8466	Approved
0.6886	Remote Similarity	NPD8427	Approved
0.6886	Remote Similarity	NPD8465	Approved
0.6886	Remote Similarity	NPD8429	Approved
0.6886	Remote Similarity	NPD6610	Clinical (unspecified phase)
0.688	Remote Similarity	NPD4845	Discontinued
0.688	Remote Similarity	NPD4086	Phase 1
0.6873	Remote Similarity	NPD8359	Phase 2
0.6867	Remote Similarity	NPD7618	Phase 3
0.6867	Remote Similarity	NPD7619	Phase 3
0.6862	Remote Similarity	NPD4862	Clinical (unspecified phase)
0.6853	Remote Similarity	NPD5559	Phase 2
0.6846	Remote Similarity	NPD2125	Clinical (unspecified phase)
0.6846	Remote Similarity	NPD6276	Discontinued
0.6844	Remote Similarity	NPD8463	Approved
0.683	Remote Similarity	NPD482	Approved
0.683	Remote Similarity	NPD5065	Approved
0.683	Remote Similarity	NPD8091	Phase 3
0.6824	Remote Similarity	NPD802	Phase 2
0.682	Remote Similarity	NPD7712	Clinical (unspecified phase)
0.6818	Remote Similarity	NPD8421	Discontinued
0.6816	Remote Similarity	NPD6803	Clinical (unspecified phase)
0.6808	Remote Similarity	NPD8100	Phase 3
0.6805	Remote Similarity	NPD2509	Approved
0.6805	Remote Similarity	NPD2510	Approved
0.6801	Remote Similarity	NPD7689	Approved
0.68	Remote Similarity	NPD749	Clinical (unspecified phase)
0.6793	Remote Similarity	NPD8248	Clinical (unspecified phase)
0.6789	Remote Similarity	NPD5818	Discontinued
0.6787	Remote Similarity	NPD8426	Approved
0.6787	Remote Similarity	NPD8425	Approved
0.6786	Remote Similarity	NPD7710	Clinical (unspecified phase)
0.678	Remote Similarity	NPD7777	Approved
0.678	Remote Similarity	NPD7778	Approved
0.678	Remote Similarity	NPD53	Approved
0.678	Remote Similarity	NPD8370	Discontinued
0.6774	Remote Similarity	NPD6242	Discontinued
0.6771	Remote Similarity	NPD4184	Clinical (unspecified phase)
0.677	Remote Similarity	NPD6203	Clinical (unspecified phase)
0.6769	Remote Similarity	NPD7967	Discontinued
0.6766	Remote Similarity	NPD7818	Clinical (unspecified phase)
0.6765	Remote Similarity	NPD7903	Clinical (unspecified phase)
0.6761	Remote Similarity	NPD7878	Phase 2
0.676	Remote Similarity	NPD7717	Approved
0.676	Remote Similarity	NPD7716	Approved
0.6758	Remote Similarity	NPD3006	Discontinued
0.6752	Remote Similarity	NPD1038	Approved
0.675	Remote Similarity	NPD4903	Approved
0.675	Remote Similarity	NPD4906	Approved
0.675	Remote Similarity	NPD4905	Approved
0.6746	Remote Similarity	NPD6164	Phase 2
0.6746	Remote Similarity	NPD6165	Phase 2
0.6736	Remote Similarity	NPD6975	Discontinued
0.6735	Remote Similarity	NPD3243	Approved
0.6732	Remote Similarity	NPD4958	Clinical (unspecified phase)
0.6725	Remote Similarity	NPD8310	Clinical (unspecified phase)
0.6724	Remote Similarity	NPD6965	Clinical (unspecified phase)
0.6722	Remote Similarity	NPD6732	Clinical (unspecified phase)
0.6722	Remote Similarity	NPD4904	Approved
0.6719	Remote Similarity	NPD7807	Clinical (unspecified phase)
0.6718	Remote Similarity	NPD8358	Approved
0.6711	Remote Similarity	NPD750	Phase 2
0.6704	Remote Similarity	NPD6456	Discontinued
0.6695	Remote Similarity	NPD4511	Phase 1
0.6694	Remote Similarity	NPD8109	Clinical (unspecified phase)
0.6694	Remote Similarity	NPD3330	Phase 1
0.6694	Remote Similarity	NPD3354	Phase 2
0.6693	Remote Similarity	NPD5801	Clinical (unspecified phase)
0.6693	Remote Similarity	NPD8052	Clinical (unspecified phase)
0.6693	Remote Similarity	NPD7589	Clinical (unspecified phase)
0.6681	Remote Similarity	NPD6137	Clinical (unspecified phase)
0.668	Remote Similarity	NPD7994	Phase 2
0.668	Remote Similarity	NPD4850	Phase 1
0.668	Remote Similarity	NPD2921	Clinical (unspecified phase)
0.668	Remote Similarity	NPD3389	Approved
0.668	Remote Similarity	NPD3394	Approved
0.668	Remote Similarity	NPD8169	Discontinued
0.668	Remote Similarity	NPD3393	Approved
0.6679	Remote Similarity	NPD7859	Phase 2
0.6679	Remote Similarity	NPD6627	Discontinued
0.6667	Remote Similarity	NPD6376	Discontinued
0.6667	Remote Similarity	NPD8106	Phase 2
0.6667	Remote Similarity	NPD7688	Phase 1
0.6654	Remote Similarity	NPD6531	Approved
0.6654	Remote Similarity	NPD6530	Approved
0.6653	Remote Similarity	NPD6389	Clinical (unspecified phase)
0.6641	Remote Similarity	NPD3746	Discontinued
0.664	Remote Similarity	NPD7426	Phase 1
0.664	Remote Similarity	NPD4897	Phase 2

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