NPASS Compound

Natural Product: NPC610681

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 214222 0 0 0 0 0 0 0 0999 V2000 -0.0210 14.7827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0937 13.7790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6143 12.7962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5203 14.2425 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8322 15.7097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2230 15.1478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4281 13.8757 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1323 12.5513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3410 11.0659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0292 9.5987 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6026 9.1352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4206 8.2117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6257 6.9396 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3299 5.6152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4446 4.6115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1328 3.1443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7062 2.6807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8209 1.6771 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 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2158 -2.5838 0.0000 O 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 -2.5241 -0.5932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3673 0.8986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0159 -0.4364 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6809 -2.0850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8377 -3.5768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9944 -5.0686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3648 -5.6787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5783 -4.7970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5216 -7.1704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6784 -8.6622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1866 -8.8190 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1701 -8.5054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0133 -7.0137 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3269 -9.9972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8351 -10.1540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4837 -11.4890 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.8187 -9.8404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3105 -9.6836 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.9206 -8.3133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1642 -9.1521 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.5123 -8.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.9258 -9.9364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.3393 -11.3783 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.6170 -6.9982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.0724 -7.3611 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.3734 -6.1594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.4154 -5.0804 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.0252 -6.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6118 -5.3751 0.0000 O 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 -2.4026 0.1399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1470 1.7537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8351 3.2209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4086 3.6844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0967 5.1517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3054 6.6371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5958 5.2040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0298 8.7736 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1790 10.2590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6055 9.7955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0321 9.3319 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1468 10.3356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9417 9.0636 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4408 9.1159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1450 10.4403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3270 9.5168 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3501 11.7124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7409 12.2743 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8511 11.6601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0598 13.1455 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0031 11.1825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1117 12.1862 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3938 10.6206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7057 12.0878 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7318 10.5040 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9138 11.4275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6180 10.1031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7051 12.9129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2042 12.8606 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3143 13.4748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1092 14.7469 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4050 16.0713 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 17.5567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5081 19.0239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8199 20.4912 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8054 18.1186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6907 19.1223 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6234 17.1951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1968 16.7316 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0821 17.7353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2641 18.6588 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0554 20.1442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3354 20.7061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4595 21.9782 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5174 19.7826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2216 21.1070 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3087 18.2972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8077 18.3496 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0247 13.6680 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4627 16.0430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2497 15.6430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0433 13.6409 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3507 15.9444 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5474 14.4437 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6359 12.4468 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8992 11.4795 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3068 7.8108 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6493 7.3514 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6157 6.3877 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8354 4.0496 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2395 5.8836 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8601 1.8324 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6270 3.2750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1574 2.3579 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4582 0.2216 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0496 0.8167 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8192 2.0952 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6004 0.7041 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3907 -1.0037 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6933 -1.9635 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6659 -3.7974 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1630 -2.2443 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8591 1.0554 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8819 1.1074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5761 2.3840 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0389 -1.5334 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1806 -2.1112 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2193 -2.4225 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3459 -3.7336 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2992 -3.2393 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7809 -5.9502 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6013 -5.8940 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8511 -3.4850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7918 -3.9153 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0298 -7.3272 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9311 -6.6573 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4695 -10.1476 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4140 -10.1047 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5796 -7.9923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3253 -6.2865 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3220 -8.7445 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9919 -11.6458 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3736 -10.4915 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7694 -12.2616 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6619 -8.3486 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1562 -11.3020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5962 -7.6090 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.0041 -8.3378 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4839 -10.3499 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.3677 -9.5230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.2973 -12.4573 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.2271 -5.6279 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.1144 -6.2821 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6462 -4.8475 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.0020 -3.6385 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5334 -6.9738 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5145 -4.1771 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7925 -1.2304 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0127 1.5102 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8798 -0.1205 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5378 2.3156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4461 1.0038 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5625 4.5328 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3342 3.2733 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6373 4.5448 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0853 7.1991 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8052 6.6109 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0328 7.9489 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7265 6.6983 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0093 3.7621 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0949 5.2564 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8832 11.5834 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3194 8.3230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8917 11.2679 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0862 11.3963 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8674 8.6524 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2321 7.6305 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2597 11.4440 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7178 10.0788 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0383 13.1796 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9497 13.7597 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4245 12.1236 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8778 14.0690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7979 12.4546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2002 13.6534 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8610 10.9325 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0651 12.7218 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3404 11.8910 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9425 10.8073 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2936 9.3989 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3222 8.7787 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0169 14.3801 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9990 14.1326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4756 14.7184 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7464 16.2024 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6953 17.5044 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0898 19.5123 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9753 18.7121 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2465 20.9547 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4393 19.4781 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1791 20.5406 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2606 18.6506 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8619 16.5696 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3672 21.6114 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5497 20.2750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4501 21.7098 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2447 23.3026 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9440 19.3191 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7207 21.1594 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6205 16.8300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6026 17.0775 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 2 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 1 0 17 18 1 1 17 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 21 23 1 0 23 24 1 0 24 25 1 0 24 26 1 1 24 27 1 0 27 28 1 0 28 29 1 0 29 30 2 0 30 31 1 0 30 32 1 0 32 33 1 0 33 34 1 0 33 35 1 0 35 36 1 0 35 37 1 0 37 38 1 0 37 39 1 1 37 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 44 47 1 0 47 48 1 0 47 49 1 0 49 50 1 0 49 51 1 0 51 52 1 0 23 53 1 0 53 54 1 1 53 55 1 0 55 56 1 0 56 57 1 0 57 58 1 0 58 59 1 0 58 60 1 0 12 61 1 0 61 62 1 0 62 63 1 0 63 64 1 0 64 65 1 0 65 66 1 0 66 67 1 0 67 68 1 0 68 69 1 0 68 70 1 0 70 71 1 0 70 72 1 0 72 73 1 0 62 74 1 0 74 75 1 0 74 76 1 0 76 77 1 0 9 78 1 0 78 79 1 0 79 80 1 0 79 81 1 0 81 82 1 0 81 83 1 0 83 84 1 0 6 85 1 0 85 86 1 0 86 87 1 0 87 88 1 0 86 89 1 0 89 90 1 0 89 91 1 0 91 92 1 0 92 93 1 0 93 94 1 0 94 95 1 0 95 96 1 0 96 97 1 0 96 98 1 0 98 99 1 0 98100 1 0 100101 1 0 91 5 1 0 100 93 1 0 83 8 1 0 76 11 1 0 58 14 1 0 72 65 1 0 57 17 1 0 53 19 1 0 51 42 1 0 1102 1 0 1103 1 0 1104 1 0 4105 1 0 5106 1 1 6107 1 6 8108 1 1 9109 1 6 11110 1 6 12111 1 1 14112 1 6 15113 1 0 15114 1 0 16115 1 0 16116 1 0 18117 1 0 18118 1 0 18119 1 0 19120 1 6 20121 1 0 20122 1 0 21123 1 6 22124 1 0 23125 1 6 25126 1 0 25127 1 0 25128 1 0 26129 1 0 27130 1 0 27131 1 0 28132 1 0 28133 1 0 29134 1 0 31135 1 0 31136 1 0 31137 1 0 32138 1 0 32139 1 0 33140 1 1 34141 1 0 35142 1 1 36143 1 0 38144 1 0 38145 1 0 38146 1 0 39147 1 0 40148 1 0 40149 1 0 42150 1 1 44151 1 1 45152 1 0 45153 1 0 46154 1 0 47155 1 6 48156 1 0 49157 1 1 50158 1 0 51159 1 6 52160 1 0 54161 1 0 54162 1 0 54163 1 0 55164 1 0 55165 1 0 56166 1 0 56167 1 0 57168 1 6 59169 1 0 59170 1 0 59171 1 0 60172 1 0 60173 1 0 60174 1 0 62175 1 1 63176 1 0 63177 1 0 65178 1 1 67179 1 0 67180 1 0 68181 1 6 69182 1 0 70183 1 1 71184 1 0 72185 1 6 73186 1 0 74187 1 6 75188 1 0 76189 1 1 77190 1 0 79191 1 1 80192 1 0 80193 1 0 80194 1 0 81195 1 6 82196 1 0 83197 1 1 84198 1 0 86199 1 6 87200 1 0 87201 1 0 88202 1 0 89203 1 1 90204 1 0 91205 1 6 93206 1 6 95207 1 0 95208 1 0 96209 1 6 97210 1 0 98211 1 6 99212 1 0 100213 1 1 101214 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 NPC610681 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	19593
0.1-0.2	26693
0.2-0.3	2762
0.3-0.4	743
0.4-0.5	48
0.5-0.6	1
0.6-0.7	9
0.7-0.8	0
0.8-0.85	1
0.85-0.9	1
0.9-0.95	2
0.95-1	0

Similarity Score	Similarity Level	Natural Product ID
0.9381	High Similarity	NPC606949
0.9138	High Similarity	NPC609832
0.8644	High Similarity	NPC609241
0.8067	Intermediate Similarity	NPC601936
0.7937	Intermediate Similarity	NPC607347
0.7869	Intermediate Similarity	NPC610258
0.7672	Intermediate Similarity	NPC610948
0.7154	Intermediate Similarity	NPC608758
0.7045	Intermediate Similarity	NPC610260
0.6992	Remote Similarity	NPC608330
0.687	Remote Similarity	NPC608158
0.6818	Remote Similarity	NPC610947
0.675	Remote Similarity	NPC607354
0.6446	Remote Similarity	NPC608161
0.629	Remote Similarity	NPC608124
0.6231	Remote Similarity	NPC606950
0.6197	Remote Similarity	NPC610259
0.6084	Remote Similarity	NPC609432
0.5846	Remote Similarity	NPC609433

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC610681 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.5 or Top200).

range	Tanimoto Coefficient
0-0.1	6778
0.1-0.2	2336
0.2-0.3	36
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