NPASS Compound

Natural Product: NPC606819

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 204208 0 0 0 0 0 0 0 0999 V2000 30.7013 -19.4917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.2917 -18.9786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8822 -18.4656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4726 -17.9526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.0631 -17.4395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.6536 -16.9265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.2440 -16.4135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.8345 -15.9004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.4249 -15.3874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.0154 -14.8744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6059 -14.3614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1963 -13.8483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7868 -13.3353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3772 -12.8223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9677 -12.3092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5582 -11.7962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4091 -12.7604 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2977 -10.3190 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8882 -9.8060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3882 -9.8060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6486 -11.2832 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6382 -8.5069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4891 -9.4711 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3882 -7.2079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9786 -6.6949 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7181 -5.2176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3086 -5.7307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1595 -6.6949 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1595 -4.7665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -4.2535 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4200 -3.2893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1595 -1.8121 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6491 0.9642 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0586 0.4512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3191 -1.0261 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2077 1.4153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3567 2.3795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5058 3.3437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6549 4.3079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8039 5.2721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9530 6.2362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1021 7.2004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2511 8.1646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4002 9.1288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1595 1.8121 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3086 2.7762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9772 2.3421 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0586 4.0753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3191 5.5525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0586 7.0297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3086 8.3287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1595 9.2929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 9.8060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 9.8060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1595 9.2929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3086 8.3287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0586 7.0297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5182 6.6838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9777 6.3379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4373 5.9919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8969 5.6460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.3564 5.3001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3191 5.5525 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0586 4.0753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5586 4.0753 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3086 2.7762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4577 1.8121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5586 1.4772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2981 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0586 1.4772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6491 0.9642 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3086 2.7762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1595 1.8121 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4895 -2.7762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8296 -2.7762 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9786 -3.7404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3882 -4.2535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8882 -7.2079 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6382 -8.5069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7872 -7.5427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1108 -20.0047 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 30.1882 -20.9012 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 31.2143 -18.0821 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 28.7787 -20.3882 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 29.8047 -17.5691 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 28.3952 -17.0561 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 27.3691 -19.8751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 25.9596 -19.3621 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 26.9857 -16.5430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 25.5761 -16.0300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 24.5501 -18.8491 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.1405 -18.3360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 24.1666 -15.5170 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.7570 -15.0039 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 21.7310 -17.8230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.3214 -17.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 21.3475 -14.4909 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.9380 -13.9779 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.9119 -16.7970 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.5024 -16.2839 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.5284 -13.4648 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.1189 -12.9518 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.0928 -15.7709 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6833 -15.2579 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.7094 -12.4388 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2998 -11.9258 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2738 -14.7448 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8642 -14.2318 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8903 -11.4127 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4547 -13.7188 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4807 -10.8997 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6277 -11.2832 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9786 -10.3190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4996 -12.2474 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5059 -7.7717 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0796 -8.9581 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5991 -6.0113 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9331 -5.2176 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8361 -6.9734 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4200 -8.1721 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4095 -6.0655 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3991 -5.2176 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2050 -3.2893 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5390 -2.4956 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6491 -0.9642 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1719 0.2663 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8583 2.1318 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3209 1.2304 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3926 3.5286 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4700 2.1946 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5416 4.4928 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6191 3.1588 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6907 5.4569 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8398 6.4211 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7681 4.1230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9172 5.0872 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9888 7.3853 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1379 8.3495 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0663 6.0514 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2153 7.0155 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2870 9.3137 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.5493 10.0930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4360 10.2779 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3644 7.9797 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2418 1.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5182 4.4212 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9543 2.8721 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6634 6.2179 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6634 4.8871 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0943 8.1147 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5495 6.8643 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9108 9.7026 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7661 8.6832 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2555 10.7899 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4079 10.1245 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3282 11.2454 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6387 11.0144 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6387 11.0144 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3282 11.2454 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4079 10.1245 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2555 10.7899 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7661 8.6832 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9108 9.7026 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0943 8.1147 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8641 8.1434 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3527 5.1929 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3237 7.7974 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6318 4.8783 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7832 7.4515 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0914 4.5324 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2428 7.1056 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5510 4.1864 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.8160 4.9542 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0105 3.8405 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.7024 6.7597 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3166 4.8922 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4577 3.7404 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6067 0.8479 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4219 2.9611 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6407 0.5540 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8951 0.7962 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4472 -0.9642 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3191 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3886 -0.5130 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6984 1.4060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9935 0.4602 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1595 -1.8121 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2291 -4.2535 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9667 -3.0367 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9877 -2.5158 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7286 -2.4414 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7977 -4.7665 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9012 -2.8439 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8751 -5.6630 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7872 -9.4711 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9363 -6.5786 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7514 -8.6918 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8230 -6.3937 0.0000 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 7 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 2 0 16 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 20 22 1 0 22 23 1 0 22 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 27 29 1 0 29 30 1 0 29 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 36 37 2 0 36 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 1 0 45 46 1 0 34 47 1 0 47 48 1 0 48 49 1 0 49 50 2 0 49 51 1 0 51 52 1 0 52 53 1 0 53 54 1 0 54 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 62 63 1 0 63 64 1 0 64 65 1 0 60 66 1 0 66 67 1 0 67 68 1 0 68 69 1 0 69 70 1 0 69 71 1 0 71 72 1 0 71 73 1 0 73 74 1 0 73 75 1 0 75 76 1 0 76 77 1 0 77 78 1 0 78 79 1 0 79 80 1 0 31 81 1 0 81 82 1 0 82 83 1 0 24 84 1 0 84 85 1 0 85 86 1 0 85 19 1 0 82 26 1 0 79 33 1 0 77 47 1 0 75 67 1 0 1 87 1 0 1 88 1 0 1 89 1 0 2 90 1 0 2 91 1 0 3 92 1 0 3 93 1 0 4 94 1 0 4 95 1 0 5 96 1 0 5 97 1 0 6 98 1 0 6 99 1 0 7100 1 0 7101 1 0 8102 1 0 8103 1 0 9104 1 0 9105 1 0 10106 1 0 10107 1 0 11108 1 0 11109 1 0 12110 1 0 12111 1 0 13112 1 0 13113 1 0 14114 1 0 14115 1 0 15116 1 0 15117 1 0 19118 1 1 20119 1 6 21120 1 0 22121 1 6 23122 1 0 24123 1 1 26124 1 1 27125 1 6 28126 1 0 29127 1 6 30128 1 0 31129 1 1 33130 1 6 34131 1 1 38132 1 0 38133 1 0 39134 1 0 39135 1 0 40136 1 0 40137 1 0 41138 1 0 41139 1 0 42140 1 0 42141 1 0 43142 1 0 43143 1 0 44144 1 0 44145 1 0 45146 1 0 45147 1 0 46148 1 0 46149 1 0 46150 1 0 47151 1 1 51152 1 0 51153 1 0 52154 1 0 52155 1 0 53156 1 0 53157 1 0 54158 1 0 54159 1 0 55160 1 0 55161 1 0 56162 1 0 56163 1 0 57164 1 0 57165 1 0 58166 1 0 58167 1 0 59168 1 0 59169 1 0 60170 1 6 61171 1 0 61172 1 0 62173 1 0 62174 1 0 63175 1 0 63176 1 0 64177 1 0 64178 1 0 65179 1 0 65180 1 0 65181 1 0 67182 1 6 69183 1 6 70184 1 0 70185 1 0 70186 1 0 71187 1 6 72188 1 0 73189 1 6 74190 1 0 75191 1 1 77192 1 6 79193 1 1 80194 1 0 80195 1 0 80196 1 0 82197 1 6 83198 1 0 83199 1 0 83200 1 0 85201 1 6 86202 1 0 86203 1 0 86204 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 NPC606819 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	23113
0.1-0.2	24091
0.2-0.3	2452
0.3-0.4	66
0.4-0.5	14
0.5-0.6	48
0.6-0.7	39
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
0.7917	Intermediate Similarity	NPC113745
0.7917	Intermediate Similarity	NPC477320
0.7917	Intermediate Similarity	NPC477323
0.7917	Intermediate Similarity	NPC477325
0.7917	Intermediate Similarity	NPC609436
0.7887	Intermediate Similarity	NPC281563
0.7838	Intermediate Similarity	NPC477344
0.7733	Intermediate Similarity	NPC109887
0.7703	Intermediate Similarity	NPC478734
0.76	Intermediate Similarity	NPC477326
0.75	Intermediate Similarity	NPC478733
0.7403	Intermediate Similarity	NPC267592
0.7368	Intermediate Similarity	NPC600446
0.7368	Intermediate Similarity	NPC605013
0.7361	Intermediate Similarity	NPC146380
0.7342	Intermediate Similarity	NPC483170
0.7308	Intermediate Similarity	NPC297768
0.725	Intermediate Similarity	NPC478731
0.7222	Intermediate Similarity	NPC477350
0.7215	Intermediate Similarity	NPC307400
0.7215	Intermediate Similarity	NPC27289
0.7215	Intermediate Similarity	NPC478730
0.7125	Intermediate Similarity	NPC238264
0.7125	Intermediate Similarity	NPC476087
0.7125	Intermediate Similarity	NPC475667
0.7125	Intermediate Similarity	NPC477345
0.7089	Intermediate Similarity	NPC477319
0.7037	Intermediate Similarity	NPC478732
0.7	Intermediate Similarity	NPC143421
0.7	Intermediate Similarity	NPC119583
0.6951	Remote Similarity	NPC183888
0.6951	Remote Similarity	NPC475270
0.6951	Remote Similarity	NPC475327
0.6883	Remote Similarity	NPC604005
0.6883	Remote Similarity	NPC605014
0.6867	Remote Similarity	NPC123204
0.6867	Remote Similarity	NPC475525
0.6867	Remote Similarity	NPC475540
0.6829	Remote Similarity	NPC290012
0.6829	Remote Similarity	NPC115013
0.6786	Remote Similarity	NPC476066
0.675	Remote Similarity	NPC479061
0.6747	Remote Similarity	NPC224953
0.6747	Remote Similarity	NPC126685
0.6706	Remote Similarity	NPC475164
0.6667	Remote Similarity	NPC479060
0.6628	Remote Similarity	NPC473605
0.6628	Remote Similarity	NPC475375
0.6582	Remote Similarity	NPC89843
0.6548	Remote Similarity	NPC259294
0.6538	Remote Similarity	NPC22742
0.6538	Remote Similarity	NPC477349
0.6538	Remote Similarity	NPC477346
0.65	Remote Similarity	NPC479059
0.6477	Remote Similarity	NPC475241
0.6429	Remote Similarity	NPC169345
0.6353	Remote Similarity	NPC184915
0.6235	Remote Similarity	NPC477317
0.6235	Remote Similarity	NPC477318
0.6207	Remote Similarity	NPC44782
0.619	Remote Similarity	NPC472204
0.6145	Remote Similarity	NPC146992
0.6145	Remote Similarity	NPC85759
0.6071	Remote Similarity	NPC479058
0.6071	Remote Similarity	NPC472205
0.6071	Remote Similarity	NPC173328
0.6053	Remote Similarity	NPC478729
0.6	Remote Similarity	NPC294748
0.6	Remote Similarity	NPC186992
0.5952	Remote Similarity	NPC60849
0.5949	Remote Similarity	NPC477330
0.5875	Remote Similarity	NPC477329
0.5862	Remote Similarity	NPC238056
0.575	Remote Similarity	NPC477328
0.5735	Remote Similarity	NPC206823
0.573	Remote Similarity	NPC163409
0.573	Remote Similarity	NPC472200
0.5714	Remote Similarity	NPC158302
0.5625	Remote Similarity	NPC28069
0.5625	Remote Similarity	NPC77651
0.5612	Remote Similarity	NPC611287
0.5604	Remote Similarity	NPC478728
0.5579	Remote Similarity	NPC124878
0.5579	Remote Similarity	NPC231888
0.5543	Remote Similarity	NPC478727
0.5521	Remote Similarity	NPC35338
0.5521	Remote Similarity	NPC204214
0.5521	Remote Similarity	NPC92283
0.5506	Remote Similarity	NPC162925
0.5495	Remote Similarity	NPC269318
0.5455	Remote Similarity	NPC10121
0.5455	Remote Similarity	NPC198918
0.5455	Remote Similarity	NPC10883
0.5412	Remote Similarity	NPC477331
0.5412	Remote Similarity	NPC477332
0.5402	Remote Similarity	NPC478725
0.54	Remote Similarity	NPC600672
0.54	Remote Similarity	NPC610996
0.5361	Remote Similarity	NPC63404
0.5347	Remote Similarity	NPC471025
0.5341	Remote Similarity	NPC478723
0.5341	Remote Similarity	NPC478724
0.5325	Remote Similarity	NPC9763
0.5316	Remote Similarity	NPC169085
0.53	Remote Similarity	NPC290276
0.5294	Remote Similarity	NPC600721
0.5294	Remote Similarity	NPC605872
0.5275	Remote Similarity	NPC479057
0.5273	Remote Similarity	NPC147032
0.5227	Remote Similarity	NPC478722
0.5222	Remote Similarity	NPC478726
0.5195	Remote Similarity	NPC52268
0.5176	Remote Similarity	NPC87153
0.5169	Remote Similarity	NPC44682
0.506	Remote Similarity	NPC475425
0.5048	Remote Similarity	NPC610997
0.5047	Remote Similarity	NPC471024

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC606819 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.5 or Top200).

range	Tanimoto Coefficient
0-0.1	7416
0.1-0.2	1662
0.2-0.3	72
0.3-0.4	0
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