NPASS Compound

Natural Product: NPC488782

Natural Product ID	NPC488782
Common Name ? The InCHIKey will be temporarily assigned as the "Common Name" if no IUPAC name or alternative short name is available.	MIBQGVWGYOOZBJ-VQNUZOFZSA-N
IUPAC Name	n.a.
Synonyms
Synthetic Gene Cluster	n.a.
ChEMBL Identifier	n.a.
PubChem CID	44559886
Chemical Classification	CHEMONTID:0000000 [Organic compounds] [CHEMONTID:0000012] Lipids and lipid-like molecules [CHEMONTID:0000259] Prenol lipids [CHEMONTID:0001553] Triterpenoids

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 162171 0 0 0 0 0 0 0 0999 V2000 8.1145 -1.2650 5.0842 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7152 -0.7588 3.7967 C 0 0 2 0 0 0 0 0 0 0 0 0 10.2094 -0.6531 3.9721 C 0 0 2 0 0 0 0 0 0 0 0 0 10.5751 0.8296 3.8737 C 0 0 1 0 0 0 0 0 0 0 0 0 10.0827 1.3538 2.5275 C 0 0 1 0 0 0 0 0 0 0 0 0 8.5935 1.0532 2.3555 C 0 0 1 0 0 0 0 0 0 0 0 0 8.1386 0.4756 3.5113 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8966 2.2537 2.1346 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4752 2.2962 0.8252 C 0 0 2 0 0 0 0 0 0 0 0 0 8.1382 3.4527 0.0837 C 0 0 2 0 0 0 0 0 0 0 0 0 7.2306 4.1790 -0.8429 C 0 0 1 0 0 0 0 0 0 0 0 0 6.1897 3.3186 -1.4755 C 0 0 1 0 0 0 0 0 0 0 0 0 6.6770 2.8384 -2.8655 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0988 3.8827 -3.6562 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8130 2.2250 -0.8073 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9868 2.2524 0.6246 C 0 0 1 0 0 0 0 0 0 0 0 0 5.5199 0.9843 0.9415 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3837 0.9321 1.6900 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1742 1.3670 0.6965 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0483 1.1020 1.4126 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6992 -0.2991 1.2589 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9333 -1.0425 1.2957 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9295 -0.3277 2.2805 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9481 -1.1972 2.6349 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8939 -2.3609 1.7613 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4933 -3.2503 0.8704 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5859 -4.0626 1.4833 C 0 0 1 0 0 0 0 0 0 0 0 0 4.4061 -5.5342 1.2028 C 0 0 2 0 0 0 0 0 0 0 0 0 4.1475 -5.8151 -0.2730 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2636 -4.7139 -0.8365 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3366 -5.2634 -1.8738 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0406 -5.8781 -2.9203 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5709 -4.1005 0.2461 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3107 -5.9487 -1.0104 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3073 -6.0184 1.9094 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8062 -3.6058 0.9149 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9101 -0.1766 0.1479 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4522 -0.2023 0.3857 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9915 1.2220 0.5683 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4569 1.3484 0.4771 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0542 0.7643 -0.7963 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6248 1.6857 -1.8792 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6043 -0.6374 -0.8443 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2069 -1.2881 -2.0884 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7056 -1.3551 -1.8231 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3259 0.0442 -1.6736 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.2219 0.6807 -3.0165 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5649 0.7268 -0.5866 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.1454 1.9759 -0.0415 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5269 1.5609 0.4977 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2987 1.1383 -0.7437 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.7331 1.3278 -0.6364 C 0 0 2 0 0 0 0 0 0 0 0 0 -9.6806 0.4209 -0.0426 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0424 1.1459 -0.0336 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.1845 0.2046 -0.2988 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.3056 1.7576 1.3482 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0789 2.2762 -1.0200 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4341 1.9403 -2.3448 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0396 1.4680 -2.1339 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.0144 2.5982 -2.3366 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9187 2.0884 -1.7194 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.7101 0.2350 -2.8917 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.6560 -0.6699 -2.3612 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7749 -0.1755 -1.2500 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.8472 -1.2755 -0.1858 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9643 -0.4286 -3.0283 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1785 -0.9872 -0.6003 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0898 -2.4975 -0.2861 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4740 -0.9183 -1.9699 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7221 5.3342 -0.2549 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3073 3.0639 -0.5488 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3917 2.6852 2.4525 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0238 1.4800 4.9479 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9057 -1.4116 3.0586 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2451 -0.6460 5.4008 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7609 -2.3090 5.0192 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8553 -1.2192 5.9200 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5186 -1.4990 2.9913 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5041 -0.9939 4.9832 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6716 0.8803 3.9354 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6905 0.8164 1.7639 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5505 0.3772 1.4897 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8689 1.3541 0.3234 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4315 4.1913 0.8924 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8831 4.5532 -1.6919 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2921 3.9488 -1.7017 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4728 2.1012 -2.6304 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8460 2.2310 -3.2928 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2914 4.1797 -4.1844 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4296 3.0820 1.0395 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2890 1.8169 2.3137 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2936 0.7640 -0.1711 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2774 2.4268 0.4838 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1111 -0.4441 2.2029 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4336 -1.0881 0.2966 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2900 -0.1878 3.1946 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8562 -0.7920 2.5769 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9050 -2.5990 0.0332 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6133 -3.8987 2.6002 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3005 -6.0856 1.5055 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5944 -6.7708 -0.3230 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9350 -3.9663 -1.2955 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6651 -6.0412 -1.4442 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6947 -4.4744 -2.3332 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3726 -5.2324 -3.5861 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0082 -6.3612 -0.4568 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8702 -6.7454 1.4192 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3831 -3.3688 1.7054 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5383 -0.6047 1.4153 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4068 1.9072 -0.0661 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7208 1.5698 1.6171 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6518 2.4617 0.4199 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9833 0.9400 1.3726 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1761 2.6466 -1.7246 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5549 2.0259 -1.7099 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6324 1.2832 -2.8789 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1679 -1.1517 0.0018 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9291 -0.7684 -3.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8779 -2.3404 -2.2079 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1561 -1.9584 -2.5926 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7350 -1.8241 -0.7917 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5556 0.1712 -3.7433 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9746 1.7570 -3.0038 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1948 0.6744 -3.5893 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5977 0.0185 0.3083 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6054 2.2506 0.8993 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2196 2.8235 -0.7421 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0412 2.3797 1.0081 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3718 0.6696 1.1332 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8885 2.3662 -0.2180 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8557 -0.4705 -0.6736 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5121 0.1778 1.0223 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.7897 -0.7631 -0.7029 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.8231 0.0317 0.5987 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.8774 0.5834 -1.0777 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.3955 1.6861 1.6165 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9182 2.7744 1.4215 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7364 1.1448 2.0747 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6929 3.2333 -0.5953 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.1580 2.4894 -1.2337 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0493 1.2254 -2.8868 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3832 2.9123 -2.9099 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4249 3.5129 -1.9091 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7859 2.7037 -3.4355 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5192 0.5490 -3.9586 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0859 -1.0724 -3.2469 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2093 -1.6309 -2.0810 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8372 -1.3562 0.2543 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1174 -1.2633 0.5864 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7162 -2.2565 -0.7427 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9705 -1.0237 -3.8183 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1315 -2.6570 0.2078 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9079 -2.7148 0.4300 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2393 -3.0709 -1.2242 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9373 -1.5922 -2.6846 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5497 -1.3432 -1.7655 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3067 0.0972 -2.3054 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7384 5.2360 -0.2069 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2032 3.2777 -1.5104 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6078 3.2105 2.7620 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5284 2.2888 4.6255 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8401 -1.0681 3.0214 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 12 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 21 22 1 0 22 23 1 0 23 24 1 0 22 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 30 33 1 0 29 34 1 0 28 35 1 0 27 36 1 0 21 37 1 0 37 38 1 0 38 39 1 0 39 40 1 0 40 41 1 0 41 42 1 6 41 43 1 0 43 44 1 0 44 45 1 0 45 46 1 0 46 47 1 6 46 48 1 0 48 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 54 57 1 0 57 58 1 0 59 58 1 1 59 60 1 0 60 61 1 0 59 62 1 0 62 63 1 0 63 64 1 0 64 65 1 1 62 66 1 0 43 67 1 0 67 68 1 0 67 69 1 0 11 70 1 0 10 71 1 0 5 72 1 0 4 73 1 0 3 74 1 0 7 2 1 0 16 9 1 0 23 18 1 0 33 26 1 0 67 38 1 0 48 41 1 0 64 51 1 0 64 46 1 0 51 61 1 6 59 52 1 0 1 75 1 0 1 76 1 0 1 77 1 0 2 78 1 6 3 79 1 1 4 80 1 6 5 81 1 6 6 82 1 6 9 83 1 6 10 84 1 1 11 85 1 6 12 86 1 6 13 87 1 0 13 88 1 0 14 89 1 0 16 90 1 1 18 91 1 1 19 92 1 0 19 93 1 0 21 94 1 1 22 95 1 6 23 96 1 1 24 97 1 0 26 98 1 6 27 99 1 1 28100 1 1 29101 1 1 30102 1 6 31103 1 0 31104 1 0 32105 1 0 34106 1 0 35107 1 0 36108 1 0 38109 1 1 39110 1 0 39111 1 0 40112 1 0 40113 1 0 42114 1 0 42115 1 0 42116 1 0 43117 1 1 44118 1 0 44119 1 0 45120 1 0 45121 1 0 47122 1 0 47123 1 0 47124 1 0 48125 1 1 49126 1 0 49127 1 0 50128 1 0 50129 1 0 52130 1 1 53131 1 0 53132 1 0 55133 1 0 55134 1 0 55135 1 0 56136 1 0 56137 1 0 56138 1 0 57139 1 0 57140 1 0 58141 1 0 58142 1 0 60143 1 0 60144 1 0 62145 1 6 63146 1 0 63147 1 0 65148 1 0 65149 1 0 65150 1 0 66151 1 0 68152 1 0 68153 1 0 68154 1 0 69155 1 0 69156 1 0 69157 1 0 70158 1 0 71159 1 0 72160 1 0 73161 1 0 74162 1 0 M END

Standard InCHIKey	MIBQGVWGYOOZBJ-VQNUZOFZSA-N
Standard InCHI	InChI=1S/C53H88O21/c1-23-32(57)36(61)39(64)43(68-23)74-42-38(63)34(59)25(20-55)70-46(42)71-26-21-66-45(41(35(26)60)73-44-40(65)37(62)33(58)24(19-54)69-44)72-31-11-12-49(6)27(48(31,4)5)9-13-50(7)28(49)10-14-53-29-17-47(2,3)15-16-52(29,22-67-53)30(56)18-51(50,53)8/h23-46,54-65H,9-22H2,1-8H3/t23-,24-,25-,26+,27+,28-,29-,30-,31+,32-,33-,34-,35+,36+,37+,38+,39+,40-,41-,42-,43+,44+,45+,46+,49+,50-,51+,52-,53+/m1/s1
SMILES	C[C@@H]1[C@H]([C@@H]([C@@H]([C@@H](O1)O[C@@H]1[C@H]([C@@H]([C@@H](CO)O[C@H]1O[C@H]1CO[C@H]([C@@H]([C@H]1O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2CC[C@]24[C@@H]5CC(C)(C)CC[C@]5(CO4)[C@@H](C[C@@]32C)O)C1(C)C)O)O)O)O)O

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
NPO30884	Myrsine australis	Species	Primulaceae	Eukaryota	n.a.	twig	n.a.	PMID[7807121]
NPO30884	Myrsine australis	Species	Primulaceae	Eukaryota	n.a.	leaf	n.a.	PMID[7807121]
NPO30884	Myrsine australis	Species	Primulaceae	Eukaryota	Leaves	n.a.	n.a.	PMID[8676128]

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
IC50	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.	IC50	=	2000.0	nM	PMID[8676128]
NPT2	Others	Unspecified	n.a.	IC50	=	24000.0	nM	PMID[8676128]

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 NPC488782 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	28092
0.1-0.2	18554
0.2-0.3	2237
0.3-0.4	691
0.4-0.5	213
0.5-0.6	25
0.6-0.7	6
0.7-0.8	0
0.8-0.85	8
0.85-0.9	3
0.9-0.95	3
0.95-1	1

Similarity Score	Similarity Level	Natural Product ID
1.0	High Similarity	NPC253611
0.9184	High Similarity	NPC209798
0.9062	High Similarity	NPC267238
0.9062	High Similarity	NPC77717
0.8969	High Similarity	NPC40716
0.8913	High Similarity	NPC18724
0.8646	High Similarity	NPC171741
0.84	Intermediate Similarity	NPC148593
0.8381	Intermediate Similarity	NPC471425
0.8235	Intermediate Similarity	NPC138219
0.8235	Intermediate Similarity	NPC475234
0.8095	Intermediate Similarity	NPC126753
0.8041	Intermediate Similarity	NPC224003
0.8039	Intermediate Similarity	NPC471373
0.8	Intermediate Similarity	NPC471424
0.7961	Intermediate Similarity	NPC184805
0.7959	Intermediate Similarity	NPC158051
0.7843	Intermediate Similarity	NPC158367
0.781	Intermediate Similarity	NPC473688
0.7767	Intermediate Similarity	NPC470623
0.7727	Intermediate Similarity	NPC471429
0.7679	Intermediate Similarity	NPC471426
0.7658	Intermediate Similarity	NPC231566
0.7636	Intermediate Similarity	NPC189575
0.7624	Intermediate Similarity	NPC323231
0.7547	Intermediate Similarity	NPC475630
0.7522	Intermediate Similarity	NPC471427
0.7477	Intermediate Similarity	NPC471375
0.7434	Intermediate Similarity	NPC106701
0.7429	Intermediate Similarity	NPC207693
0.7407	Intermediate Similarity	NPC51579
0.7364	Intermediate Similarity	NPC205129
0.7358	Intermediate Similarity	NPC157571
0.7297	Intermediate Similarity	NPC262567
0.7241	Intermediate Similarity	NPC471626
0.7222	Intermediate Similarity	NPC273189
0.7119	Intermediate Similarity	NPC471428
0.7094	Intermediate Similarity	NPC471431
0.6916	Remote Similarity	NPC119628
0.6847	Remote Similarity	NPC471374
0.6842	Remote Similarity	NPC470622
0.6283	Remote Similarity	NPC87393
0.623	Remote Similarity	NPC471430
0.6148	Remote Similarity	NPC22709
0.5877	Remote Similarity	NPC123796
0.5664	Remote Similarity	NPC157474
0.5614	Remote Similarity	NPC600293
0.5603	Remote Similarity	NPC476305
0.5528	Remote Similarity	NPC477465
0.5508	Remote Similarity	NPC78034
0.5495	Remote Similarity	NPC285253
0.547	Remote Similarity	NPC267637
0.5462	Remote Similarity	NPC606145
0.5447	Remote Similarity	NPC151543
0.5366	Remote Similarity	NPC607904
0.5285	Remote Similarity	NPC185466
0.5246	Remote Similarity	NPC609281
0.5242	Remote Similarity	NPC610204
0.5242	Remote Similarity	NPC610461
0.5221	Remote Similarity	NPC80640
0.5214	Remote Similarity	NPC204392
0.521	Remote Similarity	NPC257468
0.5197	Remote Similarity	NPC66513
0.5169	Remote Similarity	NPC148603
0.5118	Remote Similarity	NPC603137
0.5081	Remote Similarity	NPC470915
0.5042	Remote Similarity	NPC173859
0.5041	Remote Similarity	NPC471435
0.5041	Remote Similarity	NPC471434

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC488782 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.5 or Top200).

range	Tanimoto Coefficient
0-0.1	7911
0.1-0.2	1193
0.2-0.3	45
0.3-0.4	1
0.4-0.5	0
0.5-0.6	0
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
		NPD

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