NPASS Compound

Natural Product: NPC611556

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

Chemical Representations

RDKit 2D 559565 0 0 0 0 0 0 0 0999 V2000 35.4255 35.5108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.7691 34.8439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.1127 34.1769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39.4562 33.5100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37.4457 32.8333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.7893 32.1664 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 40.0387 32.9965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40.1277 34.4938 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 41.3822 32.3295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42.7258 31.6626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44.0694 30.9956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45.4129 30.3287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46.7565 29.6617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 48.1001 28.9948 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 42.0492 33.6731 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 43.5462 33.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44.5224 32.6284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 44.2132 35.1109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44.8801 36.4544 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 44.0500 37.7038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42.5530 37.6096 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 44.7170 39.0474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45.3839 40.3909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46.0509 41.7345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46.7178 43.0781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47.3945 41.0676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43.3734 39.7143 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 43.2792 41.2114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44.4181 42.1876 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 41.9357 41.8783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40.5921 42.5453 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 39.3427 41.7152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39.4369 40.2181 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 37.9991 42.3821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.6556 43.0491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.3120 43.7160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.9684 44.3830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6249 45.0499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.2813 45.7169 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 37.3322 41.0386 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 35.8352 40.9444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.8590 42.0833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.1682 39.6008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.8246 40.2678 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 32.5752 39.4377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3044 37.9623 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 31.2317 40.1046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8881 40.7716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5445 41.4385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.2010 42.1055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.2115 42.7821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5647 38.7611 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 29.0677 38.6669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.0915 39.8058 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 28.4007 37.3233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7338 35.9797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.0668 34.6362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7618 33.3069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.7123 32.2352 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 25.3687 32.9021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.5878 34.3860 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 27.0572 37.9903 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 25.8078 37.1602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9020 35.6631 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.4642 37.8271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.1207 38.4941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.7771 39.1610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.4335 39.8280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0899 40.4949 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.9958 41.9920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6522 42.6589 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 20.2451 42.8221 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23.7973 36.4836 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 22.3002 36.3894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.4701 37.6388 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.6333 35.0458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.9663 33.7022 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19.4693 33.6081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.6392 34.8574 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.8023 32.2645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.4588 32.9314 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.2094 32.1013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9385 30.6260 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.8658 32.7683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1989 31.4247 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.5222 33.4353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1787 34.1022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8351 34.7692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4915 35.4361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1480 36.1031 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.1354 30.9209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.4684 29.5773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7918 31.5879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.5012 38.2572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.8343 36.9137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1577 38.9242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.7787 31.4898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37.6088 30.2404 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.2817 31.3956 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 34.6148 30.0520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.9583 29.3851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37.3019 28.7181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37.3961 27.2211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.7396 26.5541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39.9890 27.3842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39.8948 28.8813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.5513 29.5482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.2712 30.7190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1770 32.2160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.0218 29.8889 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 32.1160 28.3919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6190 28.2977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.1219 28.2035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6249 28.1093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1278 28.0151 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 25.4609 26.6715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9638 26.5774 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 26.2910 25.4222 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 33.6130 28.4860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2509 29.2355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 34.4431 27.2367 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 35.9402 27.3308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.8460 28.8279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.0343 25.8338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.7850 25.0037 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 37.3779 25.1668 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 37.4721 23.6698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37.5663 22.1728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.9811 21.6746 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 36.3169 21.3427 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 36.4111 19.8456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37.9081 19.9398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39.4052 20.0340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40.9022 20.1282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42.3992 20.2224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43.8963 20.3166 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 34.9140 19.7515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2424 21.0927 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 34.2471 18.4079 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 32.7501 18.3137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8442 16.8167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2591 16.3185 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 31.5949 15.9866 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 31.6890 14.4895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1920 14.3953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.3619 15.6447 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 29.5251 13.0518 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 28.0280 12.9576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.9338 14.4546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8396 15.9517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.0890 16.7818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.9948 18.2788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6513 18.9458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4019 18.1157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4961 16.6186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1222 11.4606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.4658 10.7936 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.8728 10.6305 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9670 9.1334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.5390 9.5927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0532 9.3869 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 22.8038 8.5568 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 22.0383 7.2668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.9084 5.7725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.7966 4.7654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.1129 3.2992 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.3687 5.2247 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.2570 4.2177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.2640 3.1060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.2710 1.9943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.2781 0.8825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.2851 -0.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.2921 -1.3409 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.2499 5.3294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8798 6.6907 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7837 5.0131 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.7766 6.1248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6649 5.1178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9812 3.6515 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.2370 5.5771 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.1253 4.5700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1926 3.0715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8851 1.6034 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 10.2221 0.2578 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67353 1 0 67354 1 0 68355 1 0 68356 1 0 69357 1 0 71358 1 0 72359 1 0 72360 1 0 73361 1 0 76362 1 0 76363 1 0 77364 1 0 80365 1 1 81366 1 0 84367 1 6 85368 1 0 85369 1 0 86370 1 0 86371 1 0 87372 1 0 87373 1 0 88374 1 0 88375 1 0 89376 1 0 89377 1 0 90378 1 0 90379 1 0 91380 1 0 92381 1 0 92382 1 0 92383 1 0 93384 1 0 93385 1 0 93386 1 0 94387 1 0 95388 1 0 95389 1 0 95390 1 0 96391 1 0 96392 1 0 96393 1 0 99394 1 0 100395 1 6 101396 1 0 101397 1 0 103398 1 0 104399 1 0 105400 1 0 106401 1 0 107402 1 0 110403 1 0 111404 1 1 112405 1 0 112406 1 0 113407 1 0 113408 1 0 114409 1 0 114410 1 0 115411 1 0 117412 1 0 118413 1 0 118414 1 0 121415 1 0 122416 1 6 123417 1 0 123418 1 0 123419 1 0 126420 1 0 127421 1 0 127422 1 0 130423 1 0 131424 1 1 132425 1 0 132426 1 0 133427 1 0 133428 1 0 134429 1 0 134430 1 0 135431 1 0 135432 1 0 136433 1 0 136434 1 0 139435 1 0 140436 1 6 143437 1 0 144438 1 6 147439 1 0 148440 1 1 149441 1 0 149442 1 0 151443 1 0 152444 1 0 153445 1 0 154446 1 0 155447 1 0 158448 1 0 159449 1 1 160450 1 0 160451 1 0 163452 1 0 163453 1 0 164454 1 1 167455 1 0 168456 1 6 169457 1 0 169458 1 0 170459 1 0 170460 1 0 171461 1 0 171462 1 0 172463 1 0 172464 1 0 173465 1 0 173466 1 0 176467 1 0 177468 1 1 180469 1 0 181470 1 6 182471 1 0 182472 1 0 185473 1 0 185474 1 0 186475 1 6 189476 1 0 190477 1 1 191478 1 0 191479 1 0 191480 1 0 194481 1 0 195482 1 0 198483 1 6 199484 1 0 199485 1 0 202486 1 0 202487 1 0 203488 1 6 204489 1 0 207490 1 1 208491 1 0 208492 1 0 209493 1 0 210494 1 0 210495 1 0 210496 1 0 211497 1 0 211498 1 0 211499 1 0 212500 1 0 215501 1 0 215502 1 0 216503 1 0 219504 1 1 220505 1 0 220506 1 0 222507 1 0 222508 1 0 224509 1 0 229510 1 0 230511 1 1 231512 1 0 231513 1 0 234514 1 0 237515 1 0 238516 1 1 239517 1 0 239518 1 0 241519 1 0 242520 1 0 244521 1 0 245522 1 0 246523 1 0 249524 1 0 250525 1 1 251526 1 0 251527 1 0 251528 1 0 252529 1 0 253530 1 0 256531 1 6 257532 1 6 258533 1 0 258534 1 0 258535 1 0 259536 1 0 260537 1 0 263538 1 6 264539 1 0 264540 1 0 266541 1 0 266542 1 0 268543 1 0 271544 1 6 272545 1 0 272546 1 0 272547 1 0 273548 1 0 273549 1 0 274550 1 0 274551 1 0 274552 1 0 275553 1 0 276554 1 0 276555 1 0 276556 1 0 277557 1 0 277558 1 0 277559 1 0 M END

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

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 NPC611556 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	27954
0.1-0.2	21188
0.2-0.3	595
0.3-0.4	62
0.4-0.5	32
0.5-0.6	21
0.6-0.7	5
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	Natural Product ID
0.6989	Remote Similarity	NPC607866
0.6343	Remote Similarity	NPC477638
0.6286	Remote Similarity	NPC477631
0.6213	Remote Similarity	NPC606505
0.6133	Remote Similarity	NPC610649
0.5838	Remote Similarity	NPC610817
0.5833	Remote Similarity	NPC477636
0.581	Remote Similarity	NPC477639
0.578	Remote Similarity	NPC604370
0.5693	Remote Similarity	NPC605666
0.569	Remote Similarity	NPC600735
0.5635	Remote Similarity	NPC611717
0.5625	Remote Similarity	NPC603072
0.5604	Remote Similarity	NPC608521
0.5511	Remote Similarity	NPC477637
0.5511	Remote Similarity	NPC610870
0.5445	Remote Similarity	NPC477630
0.5444	Remote Similarity	NPC600580
0.5444	Remote Similarity	NPC605764
0.5444	Remote Similarity	NPC605765
0.544	Remote Similarity	NPC609634
0.534	Remote Similarity	NPC600998
0.534	Remote Similarity	NPC611186
0.5323	Remote Similarity	NPC610535
0.516	Remote Similarity	NPC607892
0.5124	Remote Similarity	NPC610704

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC611556 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.5 or Top200).

range	Tanimoto Coefficient
0-0.1	4407
0.1-0.2	4690
0.2-0.3	52
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