NPASS Compound

Natural Product: NPC151448

Natural Product ID	NPC151448
Common Name ? The InCHIKey will be temporarily assigned as the "Common Name" if no IUPAC name or alternative short name is available.	VANKKSQGXZVRPU-ZQOHHXMISA-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] [CHEMONTID:0000012] Lipids and lipid-like molecules [CHEMONTID:0000258] Steroids and steroid derivatives [CHEMONTID:0001013] Steroidal glycosides [CHEMONTID:0002364] Steroidal saponins

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 154163 0 0 0 0 0 0 0 0999 V2000 12.7935 -3.6474 -2.5192 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2522 -2.2277 -2.4702 C 0 0 2 0 0 0 0 0 0 0 0 0 13.7663 -1.8963 -1.0871 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6428 -1.5565 -0.1351 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5422 -0.7904 -0.7793 C 0 0 2 0 0 0 0 0 0 0 0 0 10.9042 0.2623 0.1037 C 0 0 2 0 0 0 0 0 0 0 0 0 11.9213 0.9376 0.9554 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8898 -0.5646 0.8296 C 0 0 2 0 0 0 0 0 0 0 0 0 9.4871 -1.5600 -0.2311 C 0 0 1 0 0 0 0 0 0 0 0 0 8.3054 -0.9609 -0.9359 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8548 0.2115 -0.1055 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3757 0.3457 0.0032 C 0 0 2 0 0 0 0 0 0 0 0 0 5.8859 1.7485 -0.3782 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3666 1.6107 -0.4901 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7572 1.2080 0.8228 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2820 1.2049 0.7112 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7577 -0.0543 0.0571 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2735 -1.2373 0.8715 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7813 -1.2823 0.6461 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3345 -0.0763 1.3687 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8894 -0.1906 2.8161 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8142 0.0501 1.3531 C 0 0 1 0 0 0 0 0 0 0 0 0 6.5658 -1.1339 1.9145 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9526 -0.6279 2.2713 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6183 0.1384 1.1593 C 0 0 1 0 0 0 0 0 0 0 0 0 8.9733 1.5112 1.6955 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4306 -0.0547 -0.1189 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2073 -0.1950 -1.2780 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8010 1.1562 -1.7180 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2454 0.9745 -1.9581 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9042 0.2017 -0.7831 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2561 -1.1121 -0.6209 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9740 -1.4774 0.8101 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0781 -1.4215 1.6369 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0835 -1.2386 -1.3686 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2405 0.2602 -1.0686 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9709 1.1617 -0.2676 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.1711 0.5932 0.3993 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.9905 1.7255 0.9411 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.1610 2.9748 1.1032 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.5484 3.4054 -0.2118 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.4456 4.3742 -0.9524 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7659 5.4800 -0.2114 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2426 2.3178 -1.0183 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2021 2.7997 2.0806 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.1909 1.9659 0.3025 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.3093 1.7676 1.0986 C 0 0 2 0 0 0 0 0 0 0 0 0 -10.3423 1.0153 0.3073 C 0 0 2 0 0 0 0 0 0 0 0 0 -11.6834 1.6360 0.5642 C 0 0 1 0 0 0 0 0 0 0 0 0 -11.6174 2.9866 -0.1938 C 0 0 2 0 0 0 0 0 0 0 0 0 -10.3734 3.7018 0.3270 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8794 3.0239 1.4418 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.7672 3.7127 -0.0702 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.7695 0.8922 0.2445 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.3301 -0.3553 0.5165 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.0101 -0.9962 -0.6682 C 0 0 2 0 0 0 0 0 0 0 0 0 -11.1871 -1.8176 -1.1496 C 0 0 2 0 0 0 0 0 0 0 0 0 -11.5603 -2.7954 -0.0543 C 0 0 1 0 0 0 0 0 0 0 0 0 -10.2822 -3.2197 0.6219 C 0 0 2 0 0 0 0 0 0 0 0 0 -9.1012 -3.1045 -0.3187 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.8867 -3.6743 0.4133 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1956 -5.0367 0.6212 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.8602 -1.7654 -0.5568 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.4202 -4.5165 1.1225 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.4276 -2.1480 0.8179 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.8848 -2.4846 -2.3388 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7474 -0.1454 1.5213 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8731 2.1906 -2.1739 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1647 1.5866 -2.8604 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5273 -1.6766 -1.1169 O 0 0 0 0 0 0 0 0 0 0 0 0 12.0173 -0.2299 -1.9649 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1758 -1.2514 -2.9032 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8316 -3.7939 -3.0510 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5285 -4.3358 -3.0249 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7159 -4.0445 -1.4651 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1061 -2.1092 -3.1686 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3164 -2.7757 -0.6990 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5231 -1.0788 -1.1646 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1084 -1.0804 0.7513 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2266 -2.5214 0.2549 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4630 1.0216 -0.5653 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7339 2.0448 1.0124 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0154 0.5827 1.9806 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8994 0.8983 0.3847 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3650 -1.0530 1.7053 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2341 -2.5235 0.2711 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4504 -1.6806 -1.0145 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5354 -0.6789 -1.9901 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2193 1.1388 -0.6450 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9175 -0.3445 -0.7403 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2485 2.0712 -1.3516 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0798 2.4678 0.4431 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9060 2.5881 -0.7620 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1702 0.9110 -1.3049 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0273 2.0156 1.5686 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8349 1.3658 1.7141 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9843 2.0375 0.0084 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2726 -0.1543 -0.9217 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0855 -1.1361 1.9494 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8291 -2.1884 0.5084 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1453 -2.1872 1.1588 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0353 -1.3166 -0.4281 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6921 0.1954 3.5099 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9648 0.3355 3.0467 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7608 -1.2700 3.1069 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0458 0.8952 2.0734 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6250 -1.9849 1.2118 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1103 -1.4986 2.8370 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5535 -1.4915 2.6153 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8091 0.0040 3.1762 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1571 1.9965 2.2595 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2337 2.2042 0.8700 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7986 1.3861 2.4254 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5750 -0.3834 -2.0810 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7004 1.8975 -0.8891 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3734 0.3789 -2.8970 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6879 0.8453 0.0839 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9501 -1.8993 -1.0142 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1078 -0.9057 1.2550 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6087 -2.5485 0.8869 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4841 -2.3154 1.7862 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2398 1.5066 0.4851 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7692 -0.0666 -0.2799 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2992 1.4198 1.9834 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7846 3.8435 1.4365 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6081 3.9131 0.0141 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0007 4.7033 -1.9092 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3948 3.8470 -1.2880 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9979 6.2828 -0.7413 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6190 2.7391 2.9763 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0632 1.3531 2.0917 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1324 1.1925 -0.7981 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.7464 1.8594 1.6685 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4387 2.7290 -1.2429 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6633 3.8346 -0.4887 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7024 4.7025 0.6546 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.0529 3.6799 0.8982 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.5784 1.4779 0.3907 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8186 -0.2654 -1.5089 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.0228 -1.1294 -1.3566 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.0983 -3.6588 -0.5061 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0761 -2.5531 1.4835 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2150 -3.7040 -1.2370 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7306 -3.1853 1.3790 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0289 -3.6764 -0.2709 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5583 -5.4688 -0.1785 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.2766 -4.5593 1.6044 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.9471 -1.9112 1.6682 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4461 -2.1395 -3.0454 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0922 -1.0646 1.5005 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2540 2.9363 -2.3368 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8182 1.4118 -2.8309 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3982 -0.7997 -3.9013 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2317 -1.8414 -3.0303 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 1 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 46 47 1 0 47 48 1 0 48 49 1 0 49 50 1 0 50 51 1 0 51 52 1 0 50 53 1 0 49 54 1 0 48 55 1 0 55 56 1 0 56 57 1 0 57 58 1 0 58 59 1 0 59 60 1 0 60 61 1 0 61 62 1 0 60 63 1 0 59 64 1 0 58 65 1 0 57 66 1 0 38 67 1 0 30 68 1 0 29 69 1 0 9 70 1 0 5 71 1 6 71 72 1 0 72 2 1 0 70 5 1 0 25 8 1 0 35 28 1 0 44 37 1 0 52 47 1 0 63 56 1 0 25 11 1 0 22 12 1 0 20 15 1 0 1 73 1 0 1 74 1 0 1 75 1 0 2 76 1 6 3 77 1 0 3 78 1 0 4 79 1 0 4 80 1 0 6 81 1 6 7 82 1 0 7 83 1 0 7 84 1 0 8 85 1 1 9 86 1 1 10 87 1 0 10 88 1 0 11 89 1 6 12 90 1 6 13 91 1 0 13 92 1 0 14 93 1 0 14 94 1 0 15 95 1 1 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 1 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 6 31117 1 1 32118 1 6 33119 1 0 33120 1 0 34121 1 0 37122 1 1 38123 1 6 39124 1 1 40125 1 1 41126 1 1 42127 1 0 42128 1 0 43129 1 0 45130 1 0 47131 1 1 48132 1 6 49133 1 1 50134 1 6 51135 1 0 51136 1 0 53137 1 0 54138 1 0 56139 1 6 57140 1 6 58141 1 6 59142 1 1 60143 1 6 61144 1 0 61145 1 0 62146 1 0 64147 1 0 65148 1 0 66149 1 0 67150 1 0 68151 1 0 69152 1 0 72153 1 0 72154 1 0 M END

Standard InCHIKey	VANKKSQGXZVRPU-ZQOHHXMISA-N
Standard InCHI	InChI=1S/C50H82O22/c1-20-7-12-50(64-18-20)21(2)32-28(72-50)14-26-24-6-5-22-13-23(8-10-48(22,3)25(24)9-11-49(26,32)4)65-44-39(61)37(59)41(31(17-53)68-44)69-46-40(62)42(35(57)30(16-52)67-46)70-47-43(33(55)27(54)19-63-47)71-45-38(60)36(58)34(56)29(15-51)66-45/h20-47,51-62H,5-19H2,1-4H3/t20-,21-,22+,23-,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-/m1/s1
SMILES	C[C@@H]1CC[C@@]2([C@H](C)[C@@H]3[C@@H](C[C@H]4[C@@H]5CC[C@H]6C[C@@H](CC[C@@]6(C)[C@H]5CC[C@@]34C)O[C@@H]3[C@H]([C@@H]([C@H]([C@H](CO)O3)O[C@@H]3[C@H]([C@@H]([C@H]([C@H](CO)O3)O)O[C@@H]3[C@H]([C@@H]([C@H](CO3)O)O)O[C@@H]3[C@H]([C@@H]([C@H]([C@H](CO)O3)O)O)O)O)O)O)O2)OC1

Calculated Properties

Physi-Chem Properties

Molecular Weight:	1034.53	Volume:	981.176 ? Van der Waals volume.
Dense:	1.054	LogP:	0.411 ? The logarithm of the n-octanol/water distribution coefficients.
logD7.4:	1.185 ? The logarithm of the n-octanol/water distribution coefficient at pH=7.4.	LogS:	-2.816 ? The logarithm of aqueous solubility value.
Rotatable Bonds:	11.0	Rigid Bonds:	54.0
TPSA:	335.06 ? Topological Polar Surface Area.	H-Bond Acceptor:	22.0
H-Bond Donor:	12.0	Rings:	10.0
Heavy Atoms:	22.0

MedChem Properties

QED Drug-Likeness Score:	0.097	GASA:	1.0 ? GASA represents the probability of being difficult to synthesize, ranging from 0 to 1.
Synthetic Accessibility Score:	7.136	Fsp³:	1.0
MCE-18:	258.62 ? 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:	0.869	Fluc inhibitor:	0.0 ? The fluc inhibitor value is the probability of being fLuc inhibitors, within the range of 0 to 1.
Blue fluorescence:	0.014 ? 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:	0.381	Promiscuous compounds:	0.018

ADMET Properties (ADMETlab3.0)

ADMET: Absorption

Caco-2 Permeability:	-7.353	MDCK Permeability:	-4.712
Pgp-inhibitor:	0.0	Pgp-substrate:	0.485
PAMPA:	0.999 ? 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):	0.32
20% Bioavailability (F20%):	0.156	30% Bioavailability (F30%):	0.998
50% Bioavailability (F50%):	0.986

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.004	MRP1:	0.0
Plasma Protein Binding (PPB):	59.404%	Volume Distribution (VD):	-0.406
Fu:	28.929% ? The fraction unbound in plasms.	OATP1B1 inhibitor:	1.0
OATP1B3 inhibitor:	1.0	BCRP inhibitor:	0.004
BSEP inhibitor:	0.003

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:	0.015	CYP3A4-substrate:	1.0
CYP2B6-substrate:	0.0	CYP2C8-inhibitor:	0.022
HLM stability:	0.001 ? 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):

-0.491

Half-life (T1/2):

3.103

ADMET: Toxicity

hERG Blockers:	0.001	hERG Blockers (10um):	0.011
Human Hepatotoxicity (H-HT):	0.665	Drug-induced Liver Injury (DILI):	0.989
AMES Toxicity:	0.781	Rat Oral Acute Toxicity:	0.001
Maximum Recommended Daily Dose:	0.001	Skin Sensitization:	1.0
Carcinogencity:	0.056	Eye Corrosion:	0.0
Eye Irritation:	0.001	Respiratory Toxicity:	0.0
Drug-induced Neurotoxicity:	0.0	Ototoxicity:	0.999
Hematotoxicity:	0.196	Drug-induced Nephrotoxicity:	0.999
Genotoxicity:	0.002	RPMI-8226 Immunitoxicity:	0.369
A549 Cytotoxicity:	0.852	Hek293 Cytotoxicity:	0.513
BCF:	1.562 ? 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:	3.567 ? 48 hour Tetrahymena pyriformis IGC50. The unit of IGC50 is -log10[(mg/L)/(1000*MW)].
LC50DM:	4.885 ? 48 hour Daphnia magna LC50. The unit of LC50DM is -log10[(mg/L)/(1000*MW)].	LC50FM:	4.034 ? 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
NPO14582	Spinacia oleracea	Species	Chenopodiaceae	Eukaryota	n.a.	n.a.	n.a.	DOI[10.1016/j.jfca.2005.08.001]
NPO15684	Cochliobolus heterostrophus	Species	Pleosporaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[10395513]
NPO7093	Oncorhynchus keta	Species	Salmonidae	Eukaryota	eggs	Pacific	n.a.	PMID[10654418]
NPO7093	Oncorhynchus keta	Species	Salmonidae	Eukaryota	Eggs	n.a.	n.a.	PMID[10654418]
NPO15462	Angelica sinensis	Species	Apiaceae	Eukaryota	roots	purchased from Kiu Shun Trading Ltd., Vancouver, Canada	2000	PMID[16643021]
NPO14582	Spinacia oleracea	Species	Chenopodiaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[18460139]
NPO958	Tambja ceutae	Species	Polyceridae	Eukaryota	n.a.	Azorean	n.a.	PMID[20227875]
NPO15462	Angelica sinensis	Species	Apiaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[25538068]
NPO15462	Angelica sinensis	Species	Apiaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[27400088]
NPO15462	Angelica sinensis	Species	Apiaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[36838931]
NPO15462	Angelica sinensis	Species	Apiaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[37480748]
NPO14582	Spinacia oleracea	Species	Chenopodiaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[6821187]
NPO14582	Spinacia oleracea	Species	Chenopodiaceae	Eukaryota	n.a.	leaf	n.a.	PMID[9433811]
NPO4350	Chlorella pyrenoidosa	Species	Chlorellaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO14582	Spinacia oleracea	Species	Chenopodiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO15462	Angelica sinensis	Species	Apiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO6107	Acacia lemmoni	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO3023	Achillea pratensis	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO3913	Alcea nudiflora	Species	Malvaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO6722	Anaphalis margaritacea	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO1977	Arum montanum	Species	Araceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO4050	Boronia lanceolata	Species	Rutaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO16714	Campanula pendula	Species	Campanulaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO7161	Capparis angulata	Species	Capparaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO9099	Carissa spinarum	Species	Apocynaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO798	Chloranthus holostegius	Species	Chloranthaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO3528	Cinnamomum pedunculatum	Species	Lauraceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO10450	Clerodendrum infortunatum	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO15684	Cochliobolus heterostrophus	Species	Pleosporaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO4125	Corydalis crystallina	Species	Papaveraceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO6951	Dictyota spinulosa	Species	Dictyotaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO27244	Dysosma pleiantha	Species	Berberidaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO3456	Eucalyptus campanulata	Species	Myrtaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO1814	Euphorbia cattimandoo	Species	Euphorbiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO7377	Hemiphragma heterophyllum	Species	Plantaginaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO7640	Klaseopsis chinensis	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO4847	Lasianthus wallichii	Species	Rubiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO586	Lomandra hastilis	Species	Asparagaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO518	Mercurialis leiocarpa	Species	Euphorbiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO6421	Neolitsea sericea	Species	Lauraceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO4204	Ochradenus baccatus	Species	Resedaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO7093	Oncorhynchus keta	Species	Salmonidae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO4411	Plantago ovata	Species	Plantaginaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO6345	Podocarpus sellowii	Species	Podocarpaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO1659	Primula denticulata	Species	Primulaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO4773	Pteromys volans	Species	Sciuridae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO5739	Rubus foliolosus	Species	Rosaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO6523	Streptococcus pneumoniae	Species	Streptococcaceae	Bacteria	n.a.	n.a.	n.a.	Database[COCONUT]
NPO958	Tambja ceutae	Species	Polyceridae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO241	Teucrium cossonii	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO5518	Thuja dolabrata	Species	Cupressaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO1244	Trimusculus conica	Species	Trimusculidae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO2339	Turnera ulmifolia	Species	Passifloraceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO5809	Xanthoparmelia tinctina	Species	Parmeliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO14582	Spinacia oleracea	Species	Chenopodiaceae	Eukaryota		n.a.	n.a.	Database[FooDB]
NPO14582	Spinacia oleracea	Species	Chenopodiaceae	Eukaryota	Leaf	n.a.	n.a.	Database[FooDB]
NPO14582	Spinacia oleracea	Species	Chenopodiaceae	Eukaryota	Plant	n.a.	n.a.	Database[FooDB]
NPO7093	Oncorhynchus keta	Species	Salmonidae	Eukaryota		n.a.	n.a.	Database[FooDB]
NPO14582	Spinacia oleracea	Species	Chenopodiaceae	Eukaryota	Leaves	n.a.		Database[FooDB]
NPO15462	Angelica sinensis	Species	Apiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO27244	Dysosma pleiantha	Species	Berberidaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO14582	Spinacia oleracea	Species	Chenopodiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO7377	Hemiphragma heterophyllum	Species	Plantaginaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO6421	Neolitsea sericea	Species	Lauraceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO6722	Anaphalis margaritacea	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO4847	Lasianthus wallichii	Species	Rubiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO14582	Spinacia oleracea	Species	Chenopodiaceae	Eukaryota	n.a.	n.a.		Database[Phenol-Explorer]
NPO15462	Angelica sinensis	Species	Apiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO14582	Spinacia oleracea	Species	Chenopodiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO4773	Pteromys volans	Species	Sciuridae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO7377	Hemiphragma heterophyllum	Species	Plantaginaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO27244	Dysosma pleiantha	Species	Berberidaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO4847	Lasianthus wallichii	Species	Rubiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO6421	Neolitsea sericea	Species	Lauraceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO6722	Anaphalis margaritacea	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO15462	Angelica sinensis	Species	Apiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO14582	Spinacia oleracea	Species	Chenopodiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO4773	Pteromys volans	Species	Sciuridae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO6722	Anaphalis margaritacea	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO15462	Angelica sinensis	Species	Apiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO9099	Carissa spinarum	Species	Apocynaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO6523	Streptococcus pneumoniae	Species	Streptococcaceae	Bacteria	n.a.	n.a.	n.a.	Database[UNPD]
NPO2339	Turnera ulmifolia	Species	Passifloraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO27244	Dysosma pleiantha	Species	Berberidaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO6722	Anaphalis margaritacea	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO4847	Lasianthus wallichii	Species	Rubiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO1244	Trimusculus conica	Species	Trimusculidae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO4050	Boronia lanceolata	Species	Rutaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO15684	Cochliobolus heterostrophus	Species	Pleosporaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO1659	Primula denticulata	Species	Primulaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO4411	Plantago ovata	Species	Plantaginaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO798	Chloranthus holostegius	Species	Chloranthaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO7093	Oncorhynchus keta	Species	Salmonidae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO16714	Campanula pendula	Species	Campanulaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO4350	Chlorella pyrenoidosa	Species	Chlorellaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO6107	Acacia lemmoni	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO5739	Rubus foliolosus	Species	Rosaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO10450	Clerodendrum infortunatum	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO241	Teucrium cossonii	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO5809	Xanthoparmelia tinctina	Species	Parmeliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO3528	Cinnamomum pedunculatum	Species	Lauraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO6951	Dictyota spinulosa	Species	Dictyotaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO14582	Spinacia oleracea	Species	Chenopodiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO6421	Neolitsea sericea	Species	Lauraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO1814	Euphorbia cattimandoo	Species	Euphorbiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO3456	Eucalyptus campanulata	Species	Myrtaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO7640	Klaseopsis chinensis	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO4773	Pteromys volans	Species	Sciuridae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO3913	Alcea nudiflora	Species	Malvaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO7377	Hemiphragma heterophyllum	Species	Plantaginaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO586	Lomandra hastilis	Species	Asparagaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO5518	Thuja dolabrata	Species	Cupressaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO15462	Angelica sinensis	Species	Apiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO1977	Arum montanum	Species	Araceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO518	Mercurialis leiocarpa	Species	Euphorbiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO3023	Achillea pratensis	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO4125	Corydalis crystallina	Species	Papaveraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO4204	Ochradenus baccatus	Species	Resedaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO7161	Capparis angulata	Species	Capparaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO6345	Podocarpus sellowii	Species	Podocarpaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO958	Tambja ceutae	Species	Polyceridae	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

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

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 NPC151448 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	29554
0.1-0.2	17351
0.2-0.3	2174
0.3-0.4	530
0.4-0.5	111
0.5-0.6	64
0.6-0.7	44
0.7-0.8	1
0.8-0.85	4
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Natural Product ID
0.84	Intermediate Similarity	NPC184617
0.8365	Intermediate Similarity	NPC132080
0.8333	Intermediate Similarity	NPC475625
0.8077	Intermediate Similarity	NPC232037
0.7957	Intermediate Similarity	NPC325828
0.7938	Intermediate Similarity	NPC107962
0.7872	Intermediate Similarity	NPC234352
0.7864	Intermediate Similarity	NPC97700
0.7864	Intermediate Similarity	NPC30856
0.7664	Intermediate Similarity	NPC470864
0.7636	Intermediate Similarity	NPC470866
0.7526	Intermediate Similarity	NPC250393
0.7327	Intermediate Similarity	NPC6295
0.7217	Intermediate Similarity	NPC220836
0.7156	Intermediate Similarity	NPC116756
0.7117	Intermediate Similarity	NPC476112
0.7117	Intermediate Similarity	NPC307534
0.7115	Intermediate Similarity	NPC475351
0.71	Intermediate Similarity	NPC206003
0.71	Intermediate Similarity	NPC473610
0.7041	Intermediate Similarity	NPC297348
0.7041	Intermediate Similarity	NPC249204
0.7041	Intermediate Similarity	NPC48339
0.7041	Intermediate Similarity	NPC141769
0.7041	Intermediate Similarity	NPC477547
0.703	Intermediate Similarity	NPC107188
0.703	Intermediate Similarity	NPC19400
0.6957	Remote Similarity	NPC94086
0.6957	Remote Similarity	NPC473817
0.69	Remote Similarity	NPC477451
0.6863	Remote Similarity	NPC211354
0.6857	Remote Similarity	NPC160426
0.6789	Remote Similarity	NPC128572
0.6759	Remote Similarity	NPC92890
0.6754	Remote Similarity	NPC233433
0.6667	Remote Similarity	NPC115165
0.6545	Remote Similarity	NPC471464
0.6522	Remote Similarity	NPC83137
0.6522	Remote Similarity	NPC470862
0.6466	Remote Similarity	NPC480553
0.6373	Remote Similarity	NPC177834
0.6333	Remote Similarity	NPC480556
0.6325	Remote Similarity	NPC84111
0.6325	Remote Similarity	NPC287483
0.6325	Remote Similarity	NPC470865
0.6316	Remote Similarity	NPC470863
0.6311	Remote Similarity	NPC210569
0.6306	Remote Similarity	NPC477809
0.6296	Remote Similarity	NPC195297
0.6293	Remote Similarity	NPC480554
0.626	Remote Similarity	NPC481189
0.625	Remote Similarity	NPC51172
0.625	Remote Similarity	NPC49032
0.6216	Remote Similarity	NPC475643
0.6204	Remote Similarity	NPC125324
0.6204	Remote Similarity	NPC485595
0.6126	Remote Similarity	NPC473601
0.6121	Remote Similarity	NPC473518
0.6094	Remote Similarity	NPC481190
0.6091	Remote Similarity	NPC14704
0.609	Remote Similarity	NPC329727
0.6087	Remote Similarity	NPC475319
0.6068	Remote Similarity	NPC232611
0.6055	Remote Similarity	NPC470432
0.6055	Remote Similarity	NPC230507
0.605	Remote Similarity	NPC477811
0.6047	Remote Similarity	NPC330026
0.6031	Remote Similarity	NPC329807
0.6019	Remote Similarity	NPC485594
0.6016	Remote Similarity	NPC473505
0.6	Remote Similarity	NPC294686
0.5913	Remote Similarity	NPC480555
0.5913	Remote Similarity	NPC150372
0.5906	Remote Similarity	NPC305771
0.5906	Remote Similarity	NPC94072
0.5906	Remote Similarity	NPC169816
0.5902	Remote Similarity	NPC470867
0.5888	Remote Similarity	NPC222731
0.5868	Remote Similarity	NPC31896
0.5862	Remote Similarity	NPC98018
0.5862	Remote Similarity	NPC284104
0.5862	Remote Similarity	NPC103616
0.5826	Remote Similarity	NPC6806
0.5781	Remote Similarity	NPC263359
0.5727	Remote Similarity	NPC264101
0.5714	Remote Similarity	NPC475333
0.5714	Remote Similarity	NPC70204
0.5714	Remote Similarity	NPC224098
0.5714	Remote Similarity	NPC208383
0.569	Remote Similarity	NPC300557
0.5669	Remote Similarity	NPC15918
0.5652	Remote Similarity	NPC470433
0.5652	Remote Similarity	NPC46190
0.5652	Remote Similarity	NPC171073
0.5635	Remote Similarity	NPC224314
0.5635	Remote Similarity	NPC477807
0.563	Remote Similarity	NPC269297
0.563	Remote Similarity	NPC222202
0.5591	Remote Similarity	NPC273002
0.5545	Remote Similarity	NPC121453
0.5538	Remote Similarity	NPC244431
0.5526	Remote Similarity	NPC113044
0.5526	Remote Similarity	NPC283829
0.5526	Remote Similarity	NPC161676
0.552	Remote Similarity	NPC262050
0.5517	Remote Similarity	NPC602423
0.5514	Remote Similarity	NPC181845
0.55	Remote Similarity	NPC475550
0.5474	Remote Similarity	NPC329820
0.544	Remote Similarity	NPC232054
0.5431	Remote Similarity	NPC202898
0.5426	Remote Similarity	NPC79900
0.541	Remote Similarity	NPC194207
0.541	Remote Similarity	NPC22779
0.5398	Remote Similarity	NPC215408
0.5378	Remote Similarity	NPC151134
0.5377	Remote Similarity	NPC24960
0.5366	Remote Similarity	NPC108072
0.5349	Remote Similarity	NPC477808
0.5328	Remote Similarity	NPC470861
0.5328	Remote Similarity	NPC32361
0.5294	Remote Similarity	NPC274200
0.5221	Remote Similarity	NPC54619
0.521	Remote Similarity	NPC248746
0.5203	Remote Similarity	NPC309278
0.5179	Remote Similarity	NPC474399
0.5172	Remote Similarity	NPC141433
0.5159	Remote Similarity	NPC92297
0.5135	Remote Similarity	NPC291203
0.5135	Remote Similarity	NPC131693
0.5135	Remote Similarity	NPC475436
0.5135	Remote Similarity	NPC217205
0.512	Remote Similarity	NPC92710
0.5094	Remote Similarity	NPC277715
0.5043	Remote Similarity	NPC475670

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC151448 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.5 or Top200).

range	Tanimoto Coefficient
0-0.1	7962
0.1-0.2	1113
0.2-0.3	63
0.3-0.4	8
0.4-0.5	2
0.5-0.6	0
0.6-0.7	1
0.7-0.8	1
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
0.7957	Intermediate Similarity	NPD8171	Phase 2
0.6827	Remote Similarity	NPD8170	Phase 2

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