NPASS Compound

Natural Product: NPC611091

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 252257 0 0 0 0 0 0 0 0999 V2000 -0.1138 11.7851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3497 13.2116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8133 14.6382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2768 16.0648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6133 15.1017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0768 13.6752 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5441 13.3633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6762 14.3474 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0076 11.9367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4711 10.5101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5810 11.4732 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2691 10.0060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2874 9.9374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3839 9.0023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4986 7.9986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6133 6.9949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7280 5.9912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8427 4.9875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9574 3.9838 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3802 7.8876 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0871 8.1994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5490 7.3304 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5506 9.6260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0141 11.0526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4776 12.4792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9412 13.9058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9042 12.0156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9772 9.1625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2890 7.6953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4764 6.9636 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7156 7.2317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1422 6.7682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2521 5.8051 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7849 5.4933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6656 6.2481 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3213 4.0667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8578 2.6401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3943 1.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2760 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3943 -1.2135 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0323 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3313 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6304 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6304 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3313 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0323 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7479 3.6032 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8627 4.6069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8905 5.4035 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2892 4.1433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7158 3.6798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1424 3.2163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5690 2.7528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9956 2.2892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4222 1.8257 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7528 5.5699 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2200 5.8818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3521 4.8977 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6835 7.3084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1470 8.7350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1101 6.8449 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.2248 7.8485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9129 9.3158 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.6514 7.3850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0780 6.9215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5046 6.4580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9311 5.9944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9681 7.8846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1149 8.8116 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.5821 9.1235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8257 8.2848 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.0457 10.5501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5092 11.9766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9727 13.4032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4362 14.8298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8998 16.2564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3633 17.6830 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.4723 10.0865 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.5870 11.0902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4563 12.5845 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.0136 10.6267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.4401 10.1632 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19.7520 8.6960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.6373 7.6923 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.1786 8.2324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.6052 7.7689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0318 7.3054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.4953 5.8788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9953 5.8788 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 26.4588 7.3054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8291 7.9155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.9859 9.4073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.7724 10.2889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.4021 9.6788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.2453 8.1871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.7151 6.8058 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 21.7188 5.6911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.1860 6.0030 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.2552 4.2645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.6818 3.8010 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 20.7917 2.8380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.3282 1.4114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.8610 1.0995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.3974 -0.3271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.4011 -1.4418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.8684 -1.1299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.3319 0.2967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0399 15.5653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2687 14.7049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3518 17.0325 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3481 18.1472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0981 19.4463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5653 19.1344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7221 17.6426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1893 17.9545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8934 16.6300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6528 19.3811 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.1201 19.6929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8082 21.1601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4319 18.2257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8585 17.7622 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3172 17.2220 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4000 10.3126 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3826 11.6805 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3858 12.5800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8222 12.9255 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8477 13.2903 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3096 14.5337 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7403 17.4914 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7492 15.7786 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1498 16.5283 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1498 16.5283 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7141 12.2197 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4342 12.4002 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1051 9.1507 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8977 10.9737 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1991 9.7152 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7423 12.7168 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6275 9.8410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6307 8.9826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6382 6.7698 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6096 5.8802 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6170 8.1096 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7317 7.1059 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7243 4.8765 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8390 3.8728 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8464 6.1022 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3840 4.4473 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6456 2.5166 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6663 6.4151 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8089 10.2600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4822 11.1571 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4407 10.5891 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0187 12.5837 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5751 15.2652 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4448 14.0103 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4136 13.6196 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3308 11.5521 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5382 13.3751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7997 10.5193 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3016 9.8666 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1791 8.6583 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6386 6.6637 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4284 8.2407 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8560 5.2958 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3842 4.8211 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1052 4.5302 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2173 2.0061 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5688 3.1036 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7760 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8578 -2.6401 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3313 -3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9294 -1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9294 1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3313 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2363 2.1849 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8257 2.7168 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2523 2.2532 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5108 4.9518 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6789 1.7897 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7764 4.5757 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1055 1.3262 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0325 4.1793 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4591 3.7158 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5320 0.8627 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7340 0.3585 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5369 2.8294 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0486 6.8944 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3241 7.9423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6106 10.1615 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6434 8.6304 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7204 9.1985 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4220 5.3776 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1879 5.9584 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6145 5.4949 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7119 8.2809 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0410 5.0314 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.3577 5.5309 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.4676 4.5679 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.5651 7.3539 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.9122 9.0502 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.4405 7.5984 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8024 8.8286 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1112 9.9263 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6191 11.0136 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0826 12.4402 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.0055 11.8721 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.4452 13.1171 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5461 13.8668 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0097 15.2933 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.8628 14.3663 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.3264 15.7929 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4732 16.7199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3596 18.7977 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.8305 17.9949 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.9606 8.6683 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.4771 12.0533 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.5500 9.2001 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.5549 11.1669 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 21.6421 9.6590 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.5006 6.2726 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.0687 9.1955 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.7681 4.5668 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 26.8770 4.6653 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 29.0427 7.0338 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 29.3562 10.0174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 26.9292 11.7807 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 24.1886 10.5605 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.2478 6.4940 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.8287 4.7281 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.1702 2.3828 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.9106 4.6614 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.1512 2.2040 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.3651 3.3015 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.8573 2.2142 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.9302 -0.6389 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.9376 -2.8684 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 21.8721 -2.2446 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.7991 0.6085 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3444 17.0325 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1346 19.0289 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7278 20.0564 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5616 20.8728 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7221 20.6262 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0207 19.4973 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9309 19.1280 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5207 20.3651 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5873 20.0048 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4963 22.6274 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2754 21.4720 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3139 21.0294 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6291 15.7548 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 3 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 1 0 9 11 1 0 11 12 1 0 12 13 2 0 12 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 14 20 1 0 20 21 1 0 21 22 2 0 21 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 25 27 1 0 23 28 1 0 28 29 1 0 29 30 2 0 29 31 1 0 31 32 1 0 31 33 1 0 33 34 1 0 34 35 2 0 34 36 1 0 36 37 1 0 37 38 1 0 38 39 2 0 39 40 1 0 40 41 1 0 41 42 2 0 42 43 1 0 43 44 2 0 44 45 1 0 45 46 2 0 36 47 1 0 47 48 1 0 48 49 2 0 48 50 1 0 50 51 1 0 51 52 1 0 52 53 1 0 53 54 1 0 54 55 1 0 50 56 1 0 56 57 1 0 57 58 2 0 57 59 1 0 59 60 1 0 59 61 1 0 61 62 1 0 62 63 2 0 62 64 1 0 64 65 1 0 65 66 1 0 66 67 1 0 66 68 1 0 64 69 1 0 69 70 1 0 70 71 2 0 70 72 1 0 72 73 1 0 73 74 1 0 74 75 1 0 75 76 1 0 76 77 1 0 72 78 1 0 78 79 1 0 79 80 2 0 79 81 1 0 81 82 1 0 82 83 1 0 83 84 2 0 83 85 1 0 85 86 1 0 86 87 1 0 87 88 2 0 88 89 1 0 89 90 1 0 90 91 2 0 91 92 1 0 92 93 2 0 93 94 1 0 94 95 2 0 85 96 1 0 96 97 1 0 97 98 2 0 97 99 1 0 99100 1 0 99101 1 0 101102 1 0 102103 2 0 103104 1 0 104105 2 0 105106 1 0 106107 2 0 5108 1 0 108109 2 0 108110 1 0 110111 1 0 111112 1 0 112113 1 0 113114 1 0 114115 1 0 115116 2 0 115117 1 0 117118 1 0 118119 1 0 118120 1 0 120121 2 0 120122 1 0 46 38 1 0 95 87 1 0 107102 1 0 114110 1 0 46 41 1 0 95 90 1 0 1123 1 0 1124 1 0 1125 1 0 2126 1 0 2127 1 0 3128 1 6 4129 1 0 4130 1 0 4131 1 0 5132 1 1 6133 1 0 9134 1 6 10135 1 0 10136 1 0 10137 1 0 11138 1 0 14139 1 6 15140 1 0 15141 1 0 16142 1 0 16143 1 0 17144 1 0 17145 1 0 18146 1 0 18147 1 0 19148 1 0 19149 1 0 20150 1 0 23151 1 1 24152 1 0 24153 1 0 25154 1 0 26155 1 0 26156 1 0 26157 1 0 27158 1 0 27159 1 0 27160 1 0 28161 1 0 31162 1 1 32163 1 0 32164 1 0 32165 1 0 33166 1 0 36167 1 6 37168 1 0 37169 1 0 39170 1 0 40171 1 0 42172 1 0 43173 1 0 44174 1 0 45175 1 0 47176 1 0 50177 1 6 51178 1 0 51179 1 0 52180 1 0 52181 1 0 53182 1 0 53183 1 0 54184 1 0 54185 1 0 55186 1 0 55187 1 0 56188 1 0 59189 1 1 60190 1 0 60191 1 0 60192 1 0 61193 1 0 64194 1 6 65195 1 0 65196 1 0 66197 1 0 67198 1 0 67199 1 0 67200 1 0 68201 1 0 68202 1 0 68203 1 0 69204 1 0 72205 1 1 73206 1 0 73207 1 0 74208 1 0 74209 1 0 75210 1 0 75211 1 0 76212 1 0 76213 1 0 77214 1 0 77215 1 0 78216 1 0 81217 1 0 81218 1 0 82219 1 0 85220 1 1 86221 1 0 86222 1 0 88223 1 0 89224 1 0 91225 1 0 92226 1 0 93227 1 0 94228 1 0 96229 1 0 99230 1 6 100231 1 0 100232 1 0 101233 1 0 101234 1 0 103235 1 0 104236 1 0 105237 1 0 106238 1 0 107239 1 0 111240 1 0 111241 1 0 112242 1 0 112243 1 0 113244 1 0 113245 1 0 114246 1 1 117247 1 0 118248 1 1 119249 1 0 119250 1 0 119251 1 0 122252 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 NPC611091 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	32997
0.1-0.2	15642
0.2-0.3	950
0.3-0.4	169
0.4-0.5	72
0.5-0.6	18
0.6-0.7	0
0.7-0.8	0
0.8-0.85	3
0.85-0.9	2
0.9-0.95	2
0.95-1	0

Similarity Score	Similarity Level	Natural Product ID
0.925	High Similarity	NPC601051
0.925	High Similarity	NPC609990
0.896	High Similarity	NPC608676
0.875	High Similarity	NPC604994
0.8409	Intermediate Similarity	NPC601582
0.8409	Intermediate Similarity	NPC603992
0.8409	Intermediate Similarity	NPC610984
0.7955	Intermediate Similarity	NPC610756
0.7606	Intermediate Similarity	NPC603201
0.7398	Intermediate Similarity	NPC607511
0.5897	Remote Similarity	NPC609988
0.5886	Remote Similarity	NPC601264
0.5779	Remote Similarity	NPC607485
0.5769	Remote Similarity	NPC610952
0.5702	Remote Similarity	NPC475506
0.5652	Remote Similarity	NPC607277
0.5636	Remote Similarity	NPC477630
0.5594	Remote Similarity	NPC603629
0.5594	Remote Similarity	NPC606524
0.5581	Remote Similarity	NPC603625
0.5422	Remote Similarity	NPC600998
0.5422	Remote Similarity	NPC611186
0.5355	Remote Similarity	NPC478028
0.5197	Remote Similarity	NPC473640
0.517	Remote Similarity	NPC323927
0.5082	Remote Similarity	NPC601763
0.5042	Remote Similarity	NPC601302
0.5032	Remote Similarity	NPC478029

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC611091 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.5 or Top200).

range	Tanimoto Coefficient
0-0.1	4664
0.1-0.2	4331
0.2-0.3	144
0.3-0.4	11
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