NPASS Compound

Natural Product: NPC486386

Natural Product ID	NPC486386
Common Name ? The InCHIKey will be temporarily assigned as the "Common Name" if no IUPAC name or alternative short name is available.	ZOMPRRFBBCCHKC-GJQUWGJHSA-N
IUPAC Name	n.a.
Synonyms
Synthetic Gene Cluster	n.a.
ChEMBL Identifier	n.a.
PubChem CID	n.a.
Chemical Classification	CHEMONTID:0000000 [Organic compounds]

The Chemical Classification was calculated by Classyfire, a software for chemical taxonomy calculation. Reference: DOI:10.1186/s13321-016-0174-y.

Chemical Representations

RDKit 3D 159167 0 0 0 0 0 0 0 0999 V2000 9.9058 -2.7771 2.1018 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1320 -1.4896 1.9211 C 0 0 2 0 0 0 0 0 0 0 0 0 8.4292 -1.5742 0.5948 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6229 -0.3326 0.2926 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9541 -0.5334 -1.0511 C 0 0 2 0 0 0 0 0 0 0 0 0 6.1321 0.6474 -1.4624 C 0 0 1 0 0 0 0 0 0 0 0 0 6.8495 1.2745 -2.6679 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8683 0.0519 -1.9487 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1176 -1.4374 -1.8888 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8071 -2.0647 -1.4011 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8203 -0.9464 -1.5088 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6276 -1.0391 -0.6299 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8064 -2.2315 -1.0396 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6497 -1.9936 -1.0639 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2702 -0.9325 -0.5927 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7298 -0.8482 -0.6942 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3120 0.5016 -0.4574 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2761 1.5656 -0.7789 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1445 1.4106 0.2157 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3982 0.1219 0.0204 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0048 -0.4000 1.3824 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8023 0.2285 -0.8479 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5766 1.4843 -0.6751 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9038 1.4761 -1.3391 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6815 0.2312 -1.0554 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9938 0.1135 0.4111 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8321 0.6675 0.8162 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1767 0.9883 0.7818 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.0460 0.0382 1.5407 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.9498 0.8281 2.4524 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.6064 1.9227 1.6521 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.5350 2.7367 0.9763 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.6634 4.1678 1.4612 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6790 4.9380 0.8469 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2522 2.2946 1.3357 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.4076 1.3306 0.6801 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.7359 1.7290 0.8092 C 0 0 1 0 0 0 0 0 0 0 0 0 -10.1556 2.4745 -0.4255 C 0 0 1 0 0 0 0 0 0 0 0 0 -11.3894 1.8540 -1.0647 C 0 0 1 0 0 0 0 0 0 0 0 0 -12.4819 1.7905 -0.0138 C 0 0 2 0 0 0 0 0 0 0 0 0 -11.8669 1.2831 1.2695 C 0 0 1 0 0 0 0 0 0 0 0 0 -12.7460 0.2662 1.9282 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.8654 -0.8233 1.0641 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.6112 0.6728 1.0406 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.5120 0.9403 -0.4216 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.7845 2.6983 -2.1063 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.5158 3.8116 -0.1387 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2497 1.3417 3.5437 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8527 -0.7351 0.7081 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6765 -2.0959 0.9372 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.9773 -2.7923 1.2567 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.8287 -2.9606 0.0575 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.3710 -2.2841 -1.1951 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.8813 -2.2319 -1.3563 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.3967 -3.0735 -2.5211 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1925 -2.6670 -0.2350 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.9339 -1.0104 -1.3037 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.0995 -4.3134 -0.1783 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.6384 -4.0770 1.7405 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0776 -1.6211 -0.9268 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5150 0.4546 -3.2336 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9156 -0.8867 -1.9904 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9942 -0.2842 2.0978 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0197 -0.2832 1.1757 O 0 0 0 0 0 0 0 0 0 0 0 0 11.8522 0.8277 1.3140 C 0 0 1 0 0 0 0 0 0 0 0 0 13.2781 0.4867 1.6153 C 0 0 1 0 0 0 0 0 0 0 0 0 13.9868 -0.1640 0.4666 C 0 0 2 0 0 0 0 0 0 0 0 0 13.7253 0.5405 -0.8450 C 0 0 1 0 0 0 0 0 0 0 0 0 12.3293 1.0612 -0.9574 C 0 0 1 0 0 0 0 0 0 0 0 0 11.4242 0.0508 -1.6692 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1183 -0.3955 -2.8194 O 0 0 0 0 0 0 0 0 0 0 0 0 11.7842 1.5849 0.1761 O 0 0 0 0 0 0 0 0 0 0 0 0 14.6413 1.5742 -1.0666 O 0 0 0 0 0 0 0 0 0 0 0 0 13.6944 -1.5261 0.3846 O 0 0 0 0 0 0 0 0 0 0 0 0 13.9180 1.6408 2.0580 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9156 -3.1073 3.1575 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9470 -2.6994 1.7016 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4184 -3.5964 1.5243 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3201 -1.5297 2.7105 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2042 -1.7459 -0.1865 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7920 -2.4749 0.6179 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1962 0.5869 0.3778 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8129 -0.2985 1.0495 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0479 1.4360 -0.7092 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9654 1.2438 -2.4950 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6752 0.7047 -3.5904 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5838 2.3350 -2.7418 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3974 -1.8453 -2.8816 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5375 -2.9012 -2.1110 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8920 -2.5077 -0.4109 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5332 -0.7742 -2.5660 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9137 -1.1784 0.4190 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1188 -2.5951 -2.0476 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9896 -3.0789 -0.3470 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2489 -2.7852 -1.5211 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1084 -1.2790 -1.6680 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1610 -1.5479 0.0810 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1341 0.6674 -1.1835 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9376 1.4180 -1.8029 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6960 2.5715 -0.6377 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6232 1.3856 1.2280 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5195 2.2950 0.1730 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8442 0.1256 1.8348 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1336 -1.5167 1.3514 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9117 -0.2661 2.0320 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5006 0.1777 -1.9261 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9830 2.2994 -1.1886 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6131 1.8062 0.3913 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7473 1.5195 -2.4534 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4433 2.4036 -1.0635 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7372 0.8481 0.7219 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3196 -0.8756 0.7325 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0496 0.4168 0.9537 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4942 1.0169 -0.2793 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4628 -0.6525 2.1921 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7681 0.1436 2.7821 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2662 2.5640 2.2915 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5731 2.6811 -0.1312 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6910 4.5631 1.2687 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5072 4.1738 2.5585 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7729 4.9255 -0.1237 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8682 2.4364 1.6681 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3661 2.5381 -1.1958 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1700 0.8366 -1.3965 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.8843 2.8255 0.0885 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.6887 2.1614 1.9565 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.2108 -0.0828 2.8462 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.7231 0.6801 2.2155 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.8509 -1.0025 0.9601 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.3628 1.3518 -0.1177 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1027 2.5726 -2.8281 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7603 4.4290 -0.2336 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5113 0.7184 3.7982 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9215 -2.2489 1.7371 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5018 -2.3102 2.1140 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8375 -2.5127 0.3055 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7759 -2.8689 -2.0529 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5647 -1.1883 -1.5575 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1825 -3.0427 -3.3095 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4959 -2.5955 -2.9536 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1707 -4.1147 -2.2117 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8586 -1.1105 -0.9100 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4624 -4.7699 0.5962 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6643 -4.2347 1.6941 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7477 1.3954 -3.3386 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5639 -1.4117 -2.7304 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4506 0.6686 1.9844 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3641 -0.3006 3.1459 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5009 1.4805 2.1584 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2932 -0.2319 2.4656 H 0 0 0 0 0 0 0 0 0 0 0 0 15.0796 -0.0914 0.6639 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8882 -0.2017 -1.6530 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3887 1.9200 -1.6977 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4968 0.5071 -2.0270 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2869 -0.8600 -1.0588 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5600 -1.0725 -3.2843 H 0 0 0 0 0 0 0 0 0 0 0 0 15.5385 1.2095 -0.8770 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2631 -2.0771 0.9582 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1372 2.2679 1.3268 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 6 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 1 20 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 1 17 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 32 35 1 0 31 36 1 0 36 37 1 0 37 38 1 0 38 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 42 43 1 0 41 44 1 0 40 45 1 0 39 46 1 0 38 47 1 0 30 48 1 0 29 49 1 0 49 50 1 0 50 51 1 0 51 52 1 0 52 53 1 0 53 54 1 0 54 55 1 0 54 56 1 0 53 57 1 0 52 58 1 0 51 59 1 0 9 60 1 0 8 61 1 6 5 62 1 6 2 63 1 0 63 64 1 0 64 65 1 0 65 66 1 0 66 67 1 0 67 68 1 0 68 69 1 0 69 70 1 0 70 71 1 0 69 72 1 0 68 73 1 0 67 74 1 0 66 75 1 0 60 5 1 0 72 65 1 0 25 8 1 0 35 28 1 0 44 37 1 0 56 50 1 0 25 11 1 0 22 12 1 0 20 15 1 0 1 76 1 0 1 77 1 0 1 78 1 0 2 79 1 1 3 80 1 0 3 81 1 0 4 82 1 0 4 83 1 0 6 84 1 1 7 85 1 0 7 86 1 0 7 87 1 0 9 88 1 0 10 89 1 0 10 90 1 0 11 91 1 6 12 92 1 1 13 93 1 0 13 94 1 0 14 95 1 0 16 96 1 0 16 97 1 0 17 98 1 6 18 99 1 0 18100 1 0 19101 1 0 19102 1 0 21103 1 0 21104 1 0 21105 1 0 22106 1 6 23107 1 0 23108 1 0 24109 1 0 24110 1 0 26111 1 0 26112 1 0 26113 1 0 28114 1 6 29115 1 1 30116 1 1 31117 1 1 32118 1 6 33119 1 0 33120 1 0 34121 1 0 37122 1 1 38123 1 6 39124 1 6 40125 1 1 41126 1 1 42127 1 0 42128 1 0 43129 1 0 45130 1 0 46131 1 0 47132 1 0 48133 1 0 50134 1 1 51135 1 1 52136 1 1 53137 1 6 54138 1 6 55139 1 0 55140 1 0 55141 1 0 57142 1 0 58143 1 0 59144 1 0 61145 1 0 62146 1 0 63147 1 0 63148 1 0 65149 1 1 66150 1 1 67151 1 1 68152 1 6 69153 1 6 70154 1 0 70155 1 0 71156 1 0 73157 1 0 74158 1 0 75159 1 0 M END

Standard InCHIKey	ZOMPRRFBBCCHKC-GJQUWGJHSA-N
Standard InCHI	InChI=1S/C51H84O24/c1-20(19-67-44-38(61)36(59)33(56)28(16-52)70-44)8-13-50(65)22(3)51(66)31(75-50)15-27-25-7-6-23-14-24(9-11-48(23,4)26(25)10-12-49(27,51)5)69-47-43(74-45-39(62)35(58)32(55)21(2)68-45)41(64)42(30(18-54)72-47)73-46-40(63)37(60)34(57)29(17-53)71-46/h6,20-22,24-47,52-66H,7-19H2,1-5H3/t20-,21+,22-,24+,25-,26+,27+,28-,29-,30-,31?,32+,33-,34+,35-,36+,37-,38-,39-,40-,41+,42-,43-,44-,45+,46+,47-,48+,49+,50-,51-/m1/s1
SMILES	C[C@H](CC[C@@]1([C@@H](C)[C@]2(C(C[C@H]3[C@@H]4CC=C5C[C@H](CC[C@]5(C)[C@H]4CC[C@]23C)O[C@H]2[C@@H]([C@H]([C@@H]([C@@H](CO)O2)O[C@H]2[C@@H]([C@@H]([C@H]([C@@H](CO)O2)O)O)O)O)O[C@H]2[C@@H]([C@@H]([C@H]([C@H](C)O2)O)O)O)O1)O)O)CO[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O

Calculated Properties

Physi-Chem Properties

Molecular Weight:	1080.54	Volume:	1021.973 ? Van der Waals volume.
Dense:	1.057	LogP:	-0.19 ? The logarithm of the n-octanol/water distribution coefficients.
logD7.4:	0.669 ? The logarithm of the n-octanol/water distribution coefficient at pH=7.4.	LogS:	-3.212 ? The logarithm of aqueous solubility value.
Rotatable Bonds:	15.0	Rigid Bonds:	48.0
TPSA:	386.52 ? Topological Polar Surface Area.	H-Bond Acceptor:	24.0
H-Bond Donor:	15.0	Rings:	9.0
Heavy Atoms:	24.0

MedChem Properties

QED Drug-Likeness Score:	0.07	GASA:	1.0 ? GASA represents the probability of being difficult to synthesize, ranging from 0 to 1.
Synthetic Accessibility Score:	6.906	Fsp³:	0.961
MCE-18:	183.58 ? MCE-18 stands for medicinal chemistry evolution.MCE-18≥45 is considered a suitable value.	Lipinski Rule-of-5:	Accepted
Pfizer Rule:	Rejected	GSK Rule:	Accepted
Golden Triangle Rule:	Accepted	BMS Rule:	1
Chelating Alert:	0	PAINS Alert:	0
Colloidal aggregators:	0.577	Fluc inhibitor:	0.0 ? The fluc inhibitor value is the probability of being fLuc inhibitors, within the range of 0 to 1.
Blue fluorescence:	0.002 ? The blue fluorescence value is the probability of being blue fluorescence, within the range of 0 to 1	Green fluorescence:	0.0 ? The green fluorescence value is the probability of being green fluorescence, within the range of 0 to 1
Reactive compounds:	0.295	Promiscuous compounds:	0.098

ADMET Properties (ADMETlab3.0)

ADMET: Absorption

Caco-2 Permeability:	-7.059	MDCK Permeability:	-5.004
Pgp-inhibitor:	0.0	Pgp-substrate:	0.994
PAMPA:	1.0 ? The experimental data for Peff was logarithmically transformed (logPeff). Molecules with log Peff values below 2.0 were classified as low-permeability (Category 0), while those with log Peff values exceeding 2.5 were classified as high-permeability (Category 1).	Human Intestinal Absorption (HIA):	0.566
20% Bioavailability (F20%):	0.461	30% Bioavailability (F30%):	0.998
50% Bioavailability (F50%):	1.0

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.0	MRP1:	0.007
Plasma Protein Binding (PPB):	39.435%	Volume Distribution (VD):	-0.37
Fu:	37.522% ? The fraction unbound in plasms.	OATP1B1 inhibitor:	1.0
OATP1B3 inhibitor:	1.0	BCRP inhibitor:	0.026
BSEP inhibitor:	0.0

ADMET: Metabolism

CYP1A2-inhibitor:	0.0	CYP1A2-substrate:	0.0
CYP2C19-inhibitor:	0.0	CYP2C19-substrate:	0.0
CYP2C9-inhibitor:	0.0	CYP2C9-substrate:	0.0
CYP2D6-inhibitor:	0.0	CYP2D6-substrate:	0.0
CYP3A4-inhibitor:	0.058	CYP3A4-substrate:	0.07
CYP2B6-substrate:	0.0	CYP2C8-inhibitor:	0.802
HLM stability:	0.031 ? Human liver microsomal (HLM) stability. Category 0: stable+ (HLM > 30 min); Category 1: unstable- (HLM ≤ 30 min). The output value is the probability of human liver microsomal instability, where a value closer to 1 indicates a higher likelihood of instability.

ADMET: Excretion

Clearance (CL):

-0.441

Half-life (T1/2):

4.155

ADMET: Toxicity

hERG Blockers:	0.005	hERG Blockers (10um):	0.009
Human Hepatotoxicity (H-HT):	0.427	Drug-induced Liver Injury (DILI):	0.781
AMES Toxicity:	0.959	Rat Oral Acute Toxicity:	0.0
Maximum Recommended Daily Dose:	0.0	Skin Sensitization:	1.0
Carcinogencity:	0.005	Eye Corrosion:	0.0
Eye Irritation:	0.0	Respiratory Toxicity:	0.0
Drug-induced Neurotoxicity:	0.0	Ototoxicity:	1.0
Hematotoxicity:	0.482	Drug-induced Nephrotoxicity:	0.927
Genotoxicity:	0.016	RPMI-8226 Immunitoxicity:	0.365
A549 Cytotoxicity:	0.965	Hek293 Cytotoxicity:	0.802
BCF:	1.12 ? Bioconcentration factors are used for considering secondary poisoning potential and assessing risks to human health via the food chain. The unit is -log10[(mg/L)/(1000*MW)].	IGC50:	3.239 ? 48 hour Tetrahymena pyriformis IGC50. The unit of IGC50 is -log10[(mg/L)/(1000*MW)].
LC50DM:	4.371 ? 48 hour Daphnia magna LC50. The unit of LC50DM is -log10[(mg/L)/(1000*MW)].	LC50FM:	3.544 ? 96 hour fathead minnow LC50. The unit of LC50FM is -log10[(mg/L)/(1000*MW)].

Species Source

Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Isolation Part	Collection Location	Collection Time	Reference
NPO16818	Trillium tschonoskii	Species	Melanthiaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[32870000]
NPO16818	Trillium tschonoskii	Species	Melanthiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO16818	Trillium tschonoskii	Species	Melanthiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO16818	Trillium tschonoskii	Species	Melanthiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO16818	Trillium tschonoskii	Species	Melanthiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO16818	Trillium tschonoskii	Species	Melanthiaceae	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	Organism Name	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
FC	2

Activity Type	# Activity
Others	2

Molecular-level activity

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference

In vitro activity

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT2	Others	Unspecified	n.a.	FC	=	1.9	n.a.	PMID[32870000]
NPT2	Others	Unspecified	n.a.	FC	=	8.8	n.a.	PMID[32870000]

In vivo activity

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference

Experimental ADME

Experiment Model	Experiment Tissue	ADME Type	ADME Relation	ADME Value	ADME Unit	Reference

Experimental Toxicity

Quantitative toxicity

Experiment Model	Experiment Organism	Toxicity Type	Toxicity Relation	Toxicity Value	Toxicity Unit	Reference

Common Abbreviations:
LC: Lethal Concentration; LD: Lethal Dose; LT:Lethal Time; NOAEL: No-observed-adverse-effect Level; BMDL: Benchmark Dose Lower Confidence Limit; BMD: Benchmark Dose; BMC:Benchmark Concentration; LOAEL: Lowest Observed Adverse Effect Level; RfD:Reference Dose; RfC:Reference Concentration; MRL: Minimal Risk Level; MEG: Maximum Exposure Guideline; PAC: Protective Action Criteria

Categorical toxicity labels

Hepatotoxicity	Carcinogenicity	Mutagenicity	Cardiotoxicity	Respiratory Toxicity	Eye Irritation	Endocrine Disruption

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 toxicity records from domain-specific databases. These databases include:
☉ ToxValDB: a curated database that compiles quantitative toxicity values for chemicals from diverse public sources to support toxicological research and risk assessment.
☉ TOXRIC: a comprehensive, free-to-access, online database providing toxicological/feature data. The toxicity labels are retrieved from this database. [PMID: 36400569]

Chemically structural similarity

Similar Active Natural Products in NPASS

Top-200 similar NPs were calculated against the active-NP-set (includes approximately 50,000 NPs with experimentally-derived bioactivity available in NPASS)

Similarity is measured using the Tanimoto coefficient (Tc) , which compares the binary fingerprints of two molecules. Tc is calculated as the intersection divided by the union of '1' bits in the fingerprints, ranging from 0 to 1, with 1 indicating highest similarity.

● The left chart: Distribution of similarity level between NPC486386 and all remaining natural products in the NPASS database.
● The right table: Most similar natural products (Tc>=0.5 or Top200).

range	Tanimoto Coefficient
0-0.1	23853
0.1-0.2	22411
0.2-0.3	2764
0.3-0.4	678
0.4-0.5	86
0.5-0.6	34
0.6-0.7	19
0.7-0.8	0
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	1

Similarity Score	Similarity Level	Natural Product ID
0.9789	High Similarity	NPC254255
0.7524	Intermediate Similarity	NPC73243
0.7524	Intermediate Similarity	NPC244086
0.7524	Intermediate Similarity	NPC84956
0.7383	Intermediate Similarity	NPC247037
0.7182	Intermediate Similarity	NPC249265
0.717	Intermediate Similarity	NPC124677
0.7117	Intermediate Similarity	NPC23808
0.7117	Intermediate Similarity	NPC87998
0.6964	Remote Similarity	NPC486384
0.6944	Remote Similarity	NPC475182
0.6637	Remote Similarity	NPC194207
0.6637	Remote Similarity	NPC22779
0.6552	Remote Similarity	NPC308140
0.6429	Remote Similarity	NPC102016
0.6429	Remote Similarity	NPC95051
0.6422	Remote Similarity	NPC98696
0.6356	Remote Similarity	NPC232054
0.6339	Remote Similarity	NPC480555
0.6339	Remote Similarity	NPC150372
0.6337	Remote Similarity	NPC165439
0.6273	Remote Similarity	NPC40440
0.6204	Remote Similarity	NPC94272
0.6154	Remote Similarity	NPC218571
0.6154	Remote Similarity	NPC487615
0.6071	Remote Similarity	NPC470433
0.6071	Remote Similarity	NPC46190
0.6071	Remote Similarity	NPC171073
0.5983	Remote Similarity	NPC475333
0.5983	Remote Similarity	NPC224098
0.5983	Remote Similarity	NPC208383
0.5917	Remote Similarity	NPC480553
0.5909	Remote Similarity	NPC306991
0.5763	Remote Similarity	NPC269297
0.5763	Remote Similarity	NPC222202
0.575	Remote Similarity	NPC480554
0.5739	Remote Similarity	NPC248746
0.5739	Remote Similarity	NPC122819
0.5714	Remote Similarity	NPC13193
0.5702	Remote Similarity	NPC486388
0.568	Remote Similarity	NPC480556
0.5603	Remote Similarity	NPC469348
0.5583	Remote Similarity	NPC309278
0.5565	Remote Similarity	NPC42482
0.5556	Remote Similarity	NPC42171
0.5484	Remote Similarity	NPC287885
0.5455	Remote Similarity	NPC86020
0.5424	Remote Similarity	NPC274200
0.5391	Remote Similarity	NPC224314
0.5385	Remote Similarity	NPC265275
0.5378	Remote Similarity	NPC156789
0.5294	Remote Similarity	NPC300557
0.5259	Remote Similarity	NPC113044
0.5259	Remote Similarity	NPC283829
0.5259	Remote Similarity	NPC161676
0.5169	Remote Similarity	NPC197231
0.5167	Remote Similarity	NPC6806
0.5126	Remote Similarity	NPC602423
0.512	Remote Similarity	NPC160084
0.512	Remote Similarity	NPC473474
0.5115	Remote Similarity	NPC477808
0.5079	Remote Similarity	NPC486383

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC486386 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.5 or Top200).

range	Tanimoto Coefficient
0-0.1	7570
0.1-0.2	1505
0.2-0.3	67
0.3-0.4	6
0.4-0.5	0
0.5-0.6	1
0.6-0.7	0
0.7-0.8	0
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.5739	Remote Similarity	NPD8449	Approved

Bioactivity similarity

Similar Natural Products in NPASS

Similarity level is defined by 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