NPASS Compound

Natural Product: NPC63324

Natural Product ID	NPC63324
Common Name ? The InCHIKey will be temporarily assigned as the "Common Name" if no IUPAC name or alternative short name is available.	UMJXUWDTBAXFNN-GSQILXGZSA-N
IUPAC Name	n.a.
Synonyms
Synthetic Gene Cluster	n.a.
ChEMBL Identifier	n.a.
PubChem CID	11968716
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 163172 0 0 0 0 0 0 0 0999 V2000 13.5070 2.4280 2.2716 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9019 1.8026 1.0513 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1165 0.3126 1.0871 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2697 -0.3949 0.0408 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8244 -0.0397 0.1402 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1962 0.3792 -1.1669 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2348 0.6288 -2.2506 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3796 -0.7864 -1.6000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7384 -1.8451 -0.5856 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4723 -2.6626 -0.4457 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4170 -1.9967 -1.3034 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0505 -2.1243 -0.7379 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9597 -1.8875 -1.7273 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6076 -2.0841 -1.1504 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3808 -1.5744 0.2161 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7227 -0.2039 0.2848 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9234 -0.1605 1.5960 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7404 -0.9385 2.6052 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2382 -0.7510 2.3280 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5856 -1.5775 1.1138 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7388 -3.0189 1.6274 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8576 -1.2210 0.4536 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0530 0.1785 0.0261 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5259 0.3345 -0.3832 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8919 -0.5808 -1.4965 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4129 0.0058 -2.8057 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7616 -0.8880 1.3567 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4046 -0.1529 1.6071 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0403 0.0968 0.2782 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5033 0.3691 0.2988 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2179 -0.1877 1.5116 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3966 -1.2169 2.2144 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3183 -2.5553 1.5655 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5452 -3.0705 1.1988 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1800 -0.6953 2.5782 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4856 -0.5531 1.1427 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4918 0.1920 1.7483 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2436 0.9991 0.7491 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.2803 0.1663 0.0769 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.1172 -0.6470 1.0142 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.3212 -1.2470 2.1467 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.0250 -2.7189 1.8477 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1615 -3.4278 1.4224 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.2987 -3.5890 2.1924 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3885 -3.1021 3.3464 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.4484 -4.3563 1.6485 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2501 -0.5525 2.5607 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.1974 0.1160 1.4579 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7541 -0.6390 -0.9191 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2395 -0.3322 -2.1963 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.1414 0.1200 -3.1018 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.9594 -0.7493 -4.3133 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.2706 -1.1482 -4.9431 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.4248 -1.0231 -3.9717 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.4961 -1.9931 -4.4897 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9126 -3.2772 -4.5620 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.9770 -1.3901 -2.7257 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.5096 -0.4606 -6.1330 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1720 -1.8659 -4.0113 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3255 1.4516 -3.5403 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6841 2.2181 1.2028 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1770 3.3421 0.6651 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.2993 4.1542 0.0547 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.0086 5.6204 0.3013 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.1218 5.8310 1.8071 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.2915 4.7793 2.5012 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.1258 3.9453 3.4514 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8845 4.7747 4.2753 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5064 4.0526 1.6561 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6974 7.1254 2.0729 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.9453 6.3686 -0.4003 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.3306 3.9959 -1.3436 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0340 -0.1905 -0.8887 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4022 1.2289 -0.2929 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0909 -1.1696 0.5768 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6795 0.9118 1.1324 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4236 2.0546 0.9090 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6906 2.6905 2.9731 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2448 1.7772 2.7833 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9732 3.3940 1.9676 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3910 2.1871 0.1150 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9698 -0.0610 2.0989 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1894 0.1283 0.8184 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4192 -1.4951 0.2314 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7393 -0.1842 -0.9271 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6468 1.3105 -1.0395 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9764 1.3791 -1.9910 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6593 -0.3319 -2.6457 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6460 1.0407 -3.1229 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5993 -1.1768 -2.5996 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5491 -2.5086 -0.9500 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1483 -2.7540 0.5944 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6347 -3.7099 -0.8380 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4325 -2.4841 -2.3076 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9339 -3.1772 -0.3690 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0533 -0.9151 -2.2715 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0944 -2.6571 -2.5448 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8705 -1.5683 -1.8348 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3300 -3.1737 -1.2489 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6321 -2.2761 0.6936 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0465 -0.0741 -0.5838 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4235 0.6271 0.3367 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7322 0.8777 1.9310 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4720 -1.9909 2.6951 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5807 -0.4188 3.5935 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3747 0.3287 2.1651 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7657 -1.1170 3.2300 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7831 -3.2665 1.8171 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1821 -3.1601 2.5759 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3688 -3.6947 0.8323 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6872 -1.4671 1.1771 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8852 0.9397 0.8033 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4851 0.4938 -0.8675 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6174 1.3814 -0.7394 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1080 0.1425 0.5408 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6639 0.8105 -2.6543 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0811 -0.7722 -3.5296 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2782 0.5215 -3.3028 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0331 0.8516 1.9799 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7778 -0.7214 -0.4597 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6692 1.4597 0.1839 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2396 0.6895 2.2429 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9236 -1.3931 3.2076 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6308 -2.6115 0.6974 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8893 -3.3217 2.2843 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5673 -4.0429 1.1345 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8916 0.8938 2.4387 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4846 1.2494 -0.0575 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9827 0.8827 -0.4430 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5506 -1.4902 0.4369 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0357 -1.2703 3.0183 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6259 -3.2348 2.7442 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2448 -2.8088 1.0611 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0148 -5.3485 1.3331 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8627 -3.8773 0.7517 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.2156 -4.5326 2.4323 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1374 0.3473 2.4197 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9479 0.5127 -2.0729 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1751 0.1336 -2.5593 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3976 -0.1638 -5.0702 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1958 -2.2236 -5.2140 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8628 -0.0148 -4.0379 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3996 -1.9880 -3.8788 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7758 -1.7319 -5.5294 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6126 -3.9456 -4.4336 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3185 0.0773 -6.1271 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9508 -2.3886 -4.8025 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6358 1.5801 -4.2518 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4290 3.2007 -0.1416 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2932 3.8570 0.4252 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0188 5.8599 -0.0840 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2004 5.7776 2.0550 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5762 5.3544 3.1618 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4950 3.3361 4.1274 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8303 3.2703 2.9332 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7506 4.9203 3.8201 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5999 7.1914 3.0711 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5985 7.3166 -0.4000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4272 4.2428 -1.6544 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6315 -0.9536 -0.6916 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4845 1.1826 -1.2698 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1527 2.7760 1.7239 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1767 2.5670 -0.0362 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 0 20 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 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 43 44 1 0 44 45 2 0 44 46 1 0 41 47 1 0 40 48 1 0 39 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 55 56 1 0 54 57 1 0 53 58 1 0 52 59 1 0 51 60 1 0 38 61 1 0 61 62 1 0 62 63 1 0 63 64 1 0 64 65 1 0 65 66 1 0 66 67 1 0 67 68 1 0 66 69 1 0 65 70 1 0 64 71 1 0 63 72 1 0 30 73 1 0 29 74 1 0 9 75 1 0 5 76 1 0 76 77 1 0 77 2 1 0 75 5 1 0 25 8 1 0 35 28 1 0 47 37 1 0 57 50 1 0 69 62 1 0 25 11 1 0 22 12 1 0 20 15 1 0 1 78 1 0 1 79 1 0 1 80 1 0 2 81 1 0 3 82 1 0 3 83 1 0 4 84 1 0 4 85 1 0 6 86 1 0 7 87 1 0 7 88 1 0 7 89 1 0 8 90 1 0 9 91 1 0 10 92 1 0 10 93 1 0 11 94 1 0 12 95 1 0 13 96 1 0 13 97 1 0 14 98 1 0 14 99 1 0 15100 1 0 16101 1 0 16102 1 0 17103 1 0 18104 1 0 18105 1 0 19106 1 0 19107 1 0 21108 1 0 21109 1 0 21110 1 0 22111 1 0 23112 1 0 23113 1 0 24114 1 0 24115 1 0 26116 1 0 26117 1 0 26118 1 0 28119 1 1 29120 1 6 30121 1 6 31122 1 0 32123 1 1 33124 1 0 33125 1 0 34126 1 0 37127 1 0 38128 1 6 39129 1 6 40130 1 6 41131 1 1 42132 1 0 42133 1 0 46134 1 0 46135 1 0 46136 1 0 48137 1 0 50138 1 1 51139 1 1 52140 1 6 53141 1 6 54142 1 1 55143 1 0 55144 1 0 56145 1 0 58146 1 0 59147 1 0 60148 1 0 62149 1 6 63150 1 1 64151 1 6 65152 1 1 66153 1 1 67154 1 0 67155 1 0 68156 1 0 70157 1 0 71158 1 0 72159 1 0 73160 1 0 74161 1 0 77162 1 0 77163 1 0 M END

Standard InCHIKey	UMJXUWDTBAXFNN-GSQILXGZSA-N
Standard InCHI	InChI=1S/C53H86O24/c1-21-8-13-53(68-19-21)22(2)34-29(77-53)15-28-26-7-6-24-14-25(9-11-51(24,4)27(26)10-12-52(28,34)5)69-47-43(66)40(63)44(32(18-56)72-47)74-50-46(76-49-42(65)39(62)36(59)31(17-55)71-49)45(37(60)33(73-50)20-67-23(3)57)75-48-41(64)38(61)35(58)30(16-54)70-48/h21-22,24-50,54-56,58-66H,6-20H2,1-5H3/t21?,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?,52?,53?/m1/s1
SMILES	CC1CCC2(C(C)C3C(CC4C5CCC6CC(CCC6(C)C5CCC34C)O[C@H]3[C@@H]([C@H](C([C@@H](CO)O3)OC3[C@@H]([C@H]([C@@H]([C@@H](COC(=O)C)O3)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@@H](CO)O3)O)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@@H](CO)O3)O)O)O)O)O)O2)OC1

Calculated Properties

Physi-Chem Properties

MedChem Properties

ADMET Properties (ADMETlab3.0)

ADMET: Absorption

ADMET: Distribution

ADMET: Metabolism

ADMET: Excretion

ADMET: Toxicity

Species Source

Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Isolation Part	Collection Location	Collection Time	Reference
NPO4520	Allium macrostemon	Species	Amaryllidaceae	Eukaryota	n.a.	leaf	n.a.	PMID[26434122]
NPO4520	Allium macrostemon	Species	Amaryllidaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO4520	Allium macrostemon	Species	Amaryllidaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO4520	Allium macrostemon	Species	Amaryllidaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO4520	Allium macrostemon	Species	Amaryllidaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO4520	Allium macrostemon	Species	Amaryllidaceae	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 NPC63324 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	25755
0.1-0.2	20844
0.2-0.3	2597
0.3-0.4	418
0.4-0.5	121
0.5-0.6	64
0.6-0.7	41
0.7-0.8	1
0.8-0.85	3
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Natural Product ID
0.8119	Intermediate Similarity	NPC97700
0.8119	Intermediate Similarity	NPC30856
0.8043	Intermediate Similarity	NPC325828
0.7941	Intermediate Similarity	NPC184617
0.7708	Intermediate Similarity	NPC206003
0.7708	Intermediate Similarity	NPC473610
0.7593	Intermediate Similarity	NPC132080
0.7475	Intermediate Similarity	NPC107962
0.7449	Intermediate Similarity	NPC107188
0.7383	Intermediate Similarity	NPC116756
0.7353	Intermediate Similarity	NPC475351
0.7315	Intermediate Similarity	NPC232037
0.7248	Intermediate Similarity	NPC470864
0.7245	Intermediate Similarity	NPC250393
0.7182	Intermediate Similarity	NPC83137
0.7117	Intermediate Similarity	NPC233433
0.7037	Intermediate Similarity	NPC115165
0.6931	Remote Similarity	NPC211354
0.693	Remote Similarity	NPC470866
0.6893	Remote Similarity	NPC6295
0.6762	Remote Similarity	NPC160426
0.6731	Remote Similarity	NPC125324
0.67	Remote Similarity	NPC234352
0.6695	Remote Similarity	NPC220836
0.6607	Remote Similarity	NPC475625
0.6602	Remote Similarity	NPC19400
0.66	Remote Similarity	NPC297348
0.66	Remote Similarity	NPC249204
0.66	Remote Similarity	NPC48339
0.66	Remote Similarity	NPC141769
0.66	Remote Similarity	NPC477547
0.6514	Remote Similarity	NPC92890
0.6481	Remote Similarity	NPC473601
0.646	Remote Similarity	NPC473518
0.6455	Remote Similarity	NPC51172
0.6455	Remote Similarity	NPC49032
0.6441	Remote Similarity	NPC94086
0.6441	Remote Similarity	NPC473817
0.6435	Remote Similarity	NPC476112
0.6435	Remote Similarity	NPC307534
0.6429	Remote Similarity	NPC475319
0.6404	Remote Similarity	NPC232611
0.6396	Remote Similarity	NPC128572
0.6379	Remote Similarity	NPC477811
0.6311	Remote Similarity	NPC477451
0.6293	Remote Similarity	NPC470862
0.6275	Remote Similarity	NPC177834
0.627	Remote Similarity	NPC481190
0.6198	Remote Similarity	NPC477807
0.6186	Remote Similarity	NPC31896
0.6126	Remote Similarity	NPC475643
0.6061	Remote Similarity	NPC481189
0.6055	Remote Similarity	NPC195297
0.6053	Remote Similarity	NPC98018
0.6053	Remote Similarity	NPC284104
0.6053	Remote Similarity	NPC103616
0.6018	Remote Similarity	NPC471464
0.6018	Remote Similarity	NPC300557
0.5969	Remote Similarity	NPC330026
0.5963	Remote Similarity	NPC470432
0.5963	Remote Similarity	NPC230507
0.595	Remote Similarity	NPC262050
0.5948	Remote Similarity	NPC470863
0.5929	Remote Similarity	NPC477809
0.5922	Remote Similarity	NPC485594
0.5896	Remote Similarity	NPC329727
0.5841	Remote Similarity	NPC602423
0.584	Remote Similarity	NPC210569
0.5833	Remote Similarity	NPC329807
0.5818	Remote Similarity	NPC485595
0.576	Remote Similarity	NPC477808
0.5755	Remote Similarity	NPC294686
0.5741	Remote Similarity	NPC121453
0.5739	Remote Similarity	NPC6806
0.5702	Remote Similarity	NPC84111
0.5702	Remote Similarity	NPC287483
0.5702	Remote Similarity	NPC470865
0.5691	Remote Similarity	NPC470867
0.569	Remote Similarity	NPC151134
0.5667	Remote Similarity	NPC108072
0.5614	Remote Similarity	NPC202898
0.5566	Remote Similarity	NPC181845
0.5556	Remote Similarity	NPC480555
0.5556	Remote Similarity	NPC473505
0.5556	Remote Similarity	NPC150372
0.5505	Remote Similarity	NPC222731
0.55	Remote Similarity	NPC309278
0.5495	Remote Similarity	NPC264101
0.5462	Remote Similarity	NPC305771
0.5462	Remote Similarity	NPC94072
0.5462	Remote Similarity	NPC169816
0.5447	Remote Similarity	NPC92297
0.5446	Remote Similarity	NPC215408
0.5429	Remote Similarity	NPC24960
0.5401	Remote Similarity	NPC329820
0.5344	Remote Similarity	NPC263359
0.5299	Remote Similarity	NPC470433
0.5299	Remote Similarity	NPC46190
0.5299	Remote Similarity	NPC171073
0.5289	Remote Similarity	NPC269297
0.5289	Remote Similarity	NPC222202
0.5289	Remote Similarity	NPC475550
0.5231	Remote Similarity	NPC15918
0.5227	Remote Similarity	NPC244431
0.5207	Remote Similarity	NPC51520
0.5207	Remote Similarity	NPC303069
0.52	Remote Similarity	NPC480553
0.5154	Remote Similarity	NPC273002
0.5143	Remote Similarity	NPC277715
0.5122	Remote Similarity	NPC475333
0.5122	Remote Similarity	NPC470861
0.5122	Remote Similarity	NPC32361
0.5122	Remote Similarity	NPC224098
0.5122	Remote Similarity	NPC208383
0.5083	Remote Similarity	NPC249553
0.5081	Remote Similarity	NPC194207
0.5081	Remote Similarity	NPC22779
0.5043	Remote Similarity	NPC113044
0.5043	Remote Similarity	NPC283829
0.5043	Remote Similarity	NPC14704
0.5043	Remote Similarity	NPC161676
0.504	Remote Similarity	NPC480554

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC63324 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.5 or Top200).

range	Tanimoto Coefficient
0-0.1	7588
0.1-0.2	1475
0.2-0.3	71
0.3-0.4	10
0.4-0.5	4
0.5-0.6	0
0.6-0.7	0
0.7-0.8	1
0.8-0.85	1
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.8043	Intermediate Similarity	NPD8171	Phase 2
0.7059	Intermediate 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