NPASS Compound

Natural Product: NPC610887

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 231233 0 0 0 0 0 0 0 0999 V2000 -16.9645 5.0565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.3544 3.6861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.7443 2.3158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.1146 1.7057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.3740 2.9259 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -14.2172 4.4177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.3142 5.4407 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.8469 5.0278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4766 5.6379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1063 6.2480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7359 6.8581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4962 4.8777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.4570 6.3981 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -12.5753 7.6117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0756 7.6379 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.1854 8.9820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.7955 10.3523 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -15.2873 10.5091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.0145 9.1971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -15.8974 11.8794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.5075 13.2497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.2677 11.2693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.5271 12.4895 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -14.3703 13.9813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.6823 14.7085 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.0000 14.5914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.6297 15.2015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.6101 15.9617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.3899 13.2211 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.8981 13.0643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4596 11.6298 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.0164 14.2778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1347 15.4913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8029 13.3961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2300 15.1595 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -11.0732 16.6513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.3851 17.3785 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.7028 17.2614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3325 17.8715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3129 18.6317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0927 15.8911 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.6010 15.7343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7193 16.9478 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9908 14.3640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3807 12.9936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7706 11.6233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1605 10.2530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4003 12.2334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6205 14.9741 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4070 14.0924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0367 14.7025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1982 12.6070 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -15.1342 0.9455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.8614 -0.3664 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.6424 0.7887 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -13.0323 -0.5816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.4027 -1.1917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.4222 -1.9519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.6620 0.0285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3501 -0.6987 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.5052 1.5203 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -12.6199 2.5240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.0098 3.8943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.6980 5.3615 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.5181 3.7375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2062 2.2703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5961 0.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4778 -0.3136 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.1043 0.7432 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.4942 -0.6271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8645 -1.2372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2348 -1.8474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.6051 -2.4575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.8187 -1.5758 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -11.5789 -3.9572 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1239 -0.0170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9671 1.4747 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9103 -0.8987 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5400 -0.2886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1501 1.0817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1697 0.3215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7994 0.9316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9299 -1.6589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5204 -2.1720 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8116 -2.8725 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3116 -2.8725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7751 -4.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1454 -3.6889 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5616 -5.1807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 -4.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -5.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1841 -6.9788 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0981 -5.5981 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3481 -6.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6471 -7.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4019 -8.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9510 -6.1471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3317 -6.7332 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9510 -4.6471 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7500 -6.4952 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -2.5981 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 1.5000 0.0000 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 -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 -0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.5746 6.4268 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.6788 5.8291 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -18.3349 4.4464 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.1725 4.6097 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -17.7889 3.2476 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -18.4850 1.0956 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -17.8872 2.9915 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.6761 0.2713 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.4099 1.7768 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.9233 3.8459 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.7370 7.1152 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7040 4.3522 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5448 7.6825 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3656 7.4682 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3460 8.2285 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9633 5.5724 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5726 3.6957 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0617 5.3162 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9306 4.4392 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.9488 6.5549 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.8151 9.5921 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.5557 8.3719 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.9139 11.5658 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -17.1176 14.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.3256 14.1733 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -17.9420 12.8112 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -18.6381 10.6592 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -18.0403 12.5550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.8292 9.8348 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.3136 11.6078 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3439 15.9741 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7061 14.0195 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.0682 16.6360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.2202 17.3320 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.3244 16.7343 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.0446 15.5232 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.2716 12.0076 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1117 16.5883 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8228 14.7642 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9516 16.7494 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7059 12.3731 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7799 14.4931 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5301 12.0842 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.7072 14.8991 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9622 18.4816 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2718 16.8109 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7710 19.3060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9231 20.0020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0272 19.4043 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.7474 18.1932 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6546 14.5003 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1728 13.4404 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9035 13.2540 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6665 12.2210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1410 11.0132 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5504 8.8827 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6833 10.5134 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5309 9.6429 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9659 12.6719 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7902 10.8631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4768 11.0515 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4637 16.4658 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6664 15.3126 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2641 13.4168 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6468 16.0728 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.9153 2.1007 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.7730 -1.8018 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.3262 -0.0097 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.1423 -2.6689 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.9837 -3.3864 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.6042 -2.8755 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0519 -1.3418 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.6989 3.5660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.6430 1.4270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.2819 4.6892 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.5367 6.6051 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0183 3.7113 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5181 5.2375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7337 2.5565 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2226 1.9567 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0557 -2.0616 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7881 -0.0553 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2544 -2.6076 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6733 -0.4129 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6247 -3.2177 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.1890 -2.1859 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.0275 -0.0904 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4235 -2.3082 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7602 2.4520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6274 0.8213 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8644 1.8543 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6082 1.7560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3971 -0.9642 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3826 1.8552 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5720 2.2173 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1893 -0.4387 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5204 -1.3871 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8059 -2.7418 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5251 -5.5981 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3590 -4.5706 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5653 -6.2954 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7013 -6.4095 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9778 -3.6889 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5120 -4.2173 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9462 -8.3971 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6892 -6.5682 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0611 -9.0279 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1519 -9.4952 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7960 -9.0989 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7827 -7.6101 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3481 -3.8971 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5490 -3.1471 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9210 -6.2382 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2990 -4.4462 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2500 -6.4952 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1192 -3.1841 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7990 -1.8481 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 2.5981 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3361 2.6798 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9554 0.3630 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3361 -2.6798 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 6 5 6 1 0 6 7 2 0 6 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 10 12 1 0 8 13 1 0 13 14 1 0 14 15 2 0 14 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 18 20 1 0 20 21 1 0 20 22 1 0 20 23 1 0 23 24 1 0 24 25 2 0 24 26 1 0 26 27 1 0 26 28 1 0 26 29 1 0 29 30 1 0 30 31 2 0 30 32 1 0 32 33 1 0 32 34 1 0 32 35 1 0 35 36 1 0 36 37 2 0 36 38 1 0 38 39 1 0 38 40 1 0 38 41 1 0 41 42 1 0 42 43 2 0 42 44 1 0 44 45 1 0 45 46 1 0 46 47 1 0 46 48 1 0 44 49 1 0 49 50 1 0 50 51 1 0 50 52 2 0 3 53 1 0 53 54 2 0 53 55 1 0 55 56 1 0 56 57 1 0 56 58 1 0 56 59 1 0 59 60 2 0 59 61 1 0 61 62 1 0 62 63 1 0 63 64 1 0 63 65 1 0 65 66 1 0 66 67 1 0 67 68 2 0 67 69 1 0 69 70 1 0 70 71 1 0 71 72 1 0 72 73 1 0 73 74 1 0 73 75 2 0 70 76 1 0 76 77 2 0 76 78 1 0 79 78 1 6 79 80 1 0 79 81 1 0 81 82 1 0 79 83 1 0 83 84 2 0 83 85 1 0 85 86 1 0 86 87 1 0 87 88 1 0 87 89 1 0 89 90 1 0 90 91 1 0 91 92 2 0 91 93 1 0 93 94 1 0 94 95 1 0 94 96 1 0 94 97 1 0 97 98 2 0 97 99 1 0 99100 1 0 100101 1 0 101102 1 0 100103 1 0 103104 1 0 104105 2 0 105106 1 0 106107 2 0 107108 1 0 108109 2 0 66 61 1 0 90 85 1 0 109104 1 0 1110 1 0 1111 1 0 1112 1 0 2113 1 0 2114 1 0 4115 1 0 4116 1 0 4117 1 0 5118 1 0 8119 1 6 9120 1 0 9121 1 0 10122 1 0 11123 1 0 11124 1 0 11125 1 0 12126 1 0 12127 1 0 12128 1 0 13129 1 0 16130 1 0 16131 1 0 17132 1 0 21133 1 0 21134 1 0 21135 1 0 22136 1 0 22137 1 0 22138 1 0 23139 1 0 27140 1 0 27141 1 0 27142 1 0 28143 1 0 28144 1 0 28145 1 0 29146 1 0 33147 1 0 33148 1 0 33149 1 0 34150 1 0 34151 1 0 34152 1 0 35153 1 0 39154 1 0 39155 1 0 39156 1 0 40157 1 0 40158 1 0 40159 1 0 41160 1 0 44161 1 6 45162 1 0 45163 1 0 46164 1 0 47165 1 0 47166 1 0 47167 1 0 48168 1 0 48169 1 0 48170 1 0 49171 1 0 51172 1 0 51173 1 0 51174 1 0 55175 1 0 57176 1 0 57177 1 0 57178 1 0 58179 1 0 58180 1 0 58181 1 0 62182 1 0 62183 1 0 63184 1 1 64185 1 0 65186 1 0 65187 1 0 66188 1 6 69189 1 0 70190 1 1 71191 1 0 71192 1 0 72193 1 0 72194 1 0 74195 1 0 74196 1 0 78197 1 0 80198 1 0 80199 1 0 80200 1 0 81201 1 0 81202 1 0 82203 1 0 82204 1 0 82205 1 0 86206 1 0 86207 1 0 87208 1 6 88209 1 0 89210 1 0 89211 1 0 90212 1 1 93213 1 0 95214 1 0 95215 1 0 95216 1 0 96217 1 0 96218 1 0 96219 1 0 99220 1 0 100221 1 6 101222 1 0 101223 1 0 102224 1 0 103225 1 0 103226 1 0 105227 1 0 106228 1 0 107229 1 0 108230 1 0 109231 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 NPC610887 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	25678
0.1-0.2	23559
0.2-0.3	520
0.3-0.4	67
0.4-0.5	10
0.5-0.6	8
0.6-0.7	11
0.7-0.8	0
0.8-0.85	0
0.85-0.9	0
0.9-0.95	4
0.95-1	1

Similarity Score	Similarity Level	Natural Product ID
0.9684	High Similarity	NPC602163
0.9388	High Similarity	NPC600509
0.9388	High Similarity	NPC608940
0.91	High Similarity	NPC601005
0.91	High Similarity	NPC605605
0.6609	Remote Similarity	NPC607051
0.6609	Remote Similarity	NPC607671
0.6522	Remote Similarity	NPC604070
0.6441	Remote Similarity	NPC605521
0.6435	Remote Similarity	NPC602086
0.6387	Remote Similarity	NPC600030
0.6261	Remote Similarity	NPC611827
0.6214	Remote Similarity	NPC601100
0.6194	Remote Similarity	NPC606456
0.6194	Remote Similarity	NPC606896
0.6015	Remote Similarity	NPC609932
0.5926	Remote Similarity	NPC604834
0.5926	Remote Similarity	NPC605449
0.5882	Remote Similarity	NPC607611
0.5852	Remote Similarity	NPC605005
0.5852	Remote Similarity	NPC610934
0.5607	Remote Similarity	NPC601101
0.5597	Remote Similarity	NPC602884
0.5085	Remote Similarity	NPC606241

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC610887 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.5 or Top200).

range	Tanimoto Coefficient
0-0.1	4034
0.1-0.2	5091
0.2-0.3	25
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