NPASS Compound

Natural Product: NPC610952

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

Chemical Representations

RDKit 3D 426435 0 0 0 0 0 0 0 0999 V2000 -2.9421 -5.5642 11.1198 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8623 -4.2230 11.7817 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0297 -3.2050 11.1376 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0182 -1.9096 11.8541 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4447 -2.9381 9.6313 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5576 -1.8851 9.1887 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1507 -2.1660 9.0136 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2143 -3.3544 9.2053 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8296 -1.1315 8.6414 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1662 -1.7035 8.6905 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6906 -2.7307 7.9096 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9182 -3.2339 7.0195 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0445 -3.3097 7.9864 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1683 -2.3381 8.1875 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9337 -1.4976 9.2438 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3439 -4.2174 6.8929 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5282 -5.5933 6.9523 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3124 -6.1656 8.0566 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9648 -6.4133 5.7543 C 0 0 2 0 0 0 0 0 0 0 0 0 6.0820 -7.2883 6.1975 C 0 0 1 0 0 0 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0 0 0 0 0 0 0 0 0 0 0 5.9982 -8.8441 4.7398 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1608 -7.4862 4.3099 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1024 -8.4637 6.8076 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5881 -9.9485 5.9700 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8108 -8.7923 5.1995 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2784 -5.0241 4.8285 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7553 -4.6472 1.8623 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0361 -2.5419 3.2788 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2648 -2.2817 1.9960 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8860 -0.9809 2.6179 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6449 -0.3231 3.6785 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9555 -0.5679 1.5921 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5067 -1.3016 0.3383 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7468 -2.2099 -2.2558 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4683 -1.5603 -3.7856 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2964 -2.2460 -2.7228 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1584 -2.7042 -1.4521 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1351 -1.1374 -1.3625 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2889 0.5025 -4.0862 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1653 1.0893 -2.8226 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8656 0.5317 -2.4044 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5694 0.2247 -3.7644 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6871 -0.1680 -4.7037 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5061 1.7294 -3.6742 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2463 1.3577 -2.1189 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3161 3.2878 -3.4055 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4939 2.0094 -3.0926 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9373 2.4325 -5.7246 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0675 1.0709 -5.4183 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 3.0513 -6.5907 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6549 4.0696 -5.1889 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3339 3.0328 -3.9048 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6566 1.8501 -5.1567 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5792 -1.5729 -2.4092 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0301 -1.6012 -2.0291 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8951 -3.1880 -3.7553 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1086 -3.3793 -3.4539 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3333 -3.9401 -6.4923 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4424 -4.0846 -6.6172 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3249 -0.0665 -4.2253 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9988 0.2493 -3.3866 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8511 1.3724 -0.8462 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1845 2.0088 -1.9513 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6772 2.1433 -3.6267 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1849 -1.4939 -1.0485 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2826 -1.6369 0.2744 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0926 -1.2077 -2.1903 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6872 -2.2589 -2.3462 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5611 -5.9201 -4.1694 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3794 -6.2036 -2.8820 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0538 -4.1716 -3.7443 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3178 -4.5350 -6.3955 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6932 -2.6457 -7.4052 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3014 -0.9405 -6.6770 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4775 -2.3244 -7.7539 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2462 -1.1757 -8.7897 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1616 -1.1841 -6.2239 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7529 0.9815 -5.1394 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1701 2.7580 -6.6902 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6096 2.4777 -7.5236 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3917 0.1716 -8.1493 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4022 1.4481 -8.8228 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.4056 -1.4108 -7.4711 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4321 2.6931 -4.7210 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7448 4.3325 -2.2702 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3794 5.3452 -3.6499 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9079 4.0113 -3.0398 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3871 6.0186 -1.9724 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5908 4.6853 -0.0647 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4454 3.7294 -1.3034 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4706 4.7827 4.5576 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6907 3.9105 3.2083 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5008 3.2072 4.1341 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9852 1.8791 5.1702 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6641 -0.1919 6.9537 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4941 1.2232 7.9787 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8393 0.3269 7.2432 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3665 -2.5892 9.6124 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7741 0.0669 11.0422 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3093 -1.5538 11.6291 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2316 -0.5860 11.2274 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2389 0.4618 13.1724 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4372 -1.0703 13.6363 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2023 -0.9360 13.7106 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9534 -3.2550 12.0187 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5602 -2.6495 12.6539 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3292 -2.8896 10.8564 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0670 -0.6702 8.9320 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6139 1.9132 2.5900 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4242 -0.4995 2.1121 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7244 -0.3016 -0.3798 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0935 1.3861 -0.2585 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.5374 0.6923 0.0590 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2133 0.5029 -0.7415 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7390 6.7146 0.6459 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5539 8.7651 1.7503 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3623 10.2263 1.6310 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7931 9.4570 0.0511 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4770 11.1944 -1.1102 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2564 12.0940 0.3119 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7234 12.3515 0.3200 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5038 11.6560 1.7598 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0916 11.6339 0.6554 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3451 11.8036 -1.4137 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1174 9.2307 -2.0630 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7251 10.4921 -3.2841 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4199 10.1050 -2.9008 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2346 13.0857 -0.8860 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5559 12.9083 -2.6278 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3328 11.8395 -1.9195 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9429 9.0053 -0.2040 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6538 9.1448 -0.1646 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0715 7.8907 1.8434 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6435 8.0397 1.4447 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3977 10.0007 3.1052 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5742 11.1278 1.9578 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3965 11.1854 1.6587 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7767 12.3393 0.4570 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3714 11.6075 -1.0168 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3157 9.9613 -1.6408 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1141 8.2365 -2.8114 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7357 8.7395 -3.5335 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4546 11.0568 -4.8761 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5073 12.0907 -3.4203 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6893 7.1902 -0.6941 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3451 6.7320 -0.6683 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1987 4.9408 -2.4065 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6136 5.6377 -2.9313 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6367 7.5248 -4.2995 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9116 9.1750 -5.6219 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4516 9.8516 -5.1904 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5387 7.9866 -3.7953 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2225 6.3061 -2.4700 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7560 5.7188 0.1193 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6857 3.6115 1.3898 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8235 3.3425 3.3806 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0636 4.9412 2.6911 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8513 1.7768 3.1909 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3445 1.6731 3.2321 H 0 0 0 0 0 0 0 0 0 0 0 0 15.4820 3.3372 1.8659 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5702 5.7383 2.0703 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1286 5.8713 2.0209 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7279 1.7236 0.4048 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3719 -6.7615 -3.1010 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6454 -8.7872 -3.5181 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7452 -10.1279 -5.3966 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3246 -8.7833 -4.5505 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3157 -10.0672 -3.7523 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0464 -10.4239 -5.3481 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6557 -8.4742 -7.0332 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8986 -8.1900 -7.3079 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5361 -9.8106 -7.4615 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8236 -9.8687 -5.7104 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6619 -10.1533 -5.1694 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9282 -8.6077 -6.2028 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4402 -7.5183 -6.7705 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3448 -10.7455 -7.5750 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2503 -11.7376 -9.7907 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9761 -11.1747 -11.2855 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9458 -9.6812 -11.4762 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2460 -7.9573 -9.7798 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6318 -7.7170 -7.9227 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7022 -8.3445 -4.3649 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5201 -8.0464 -1.6412 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8808 -10.0007 -2.1012 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5108 -9.2301 -2.5534 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2360 -9.5480 -3.8609 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5943 -7.9084 -3.2949 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1188 -9.0215 0.2177 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4587 -7.9888 -0.3554 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4420 -11.0690 -0.3231 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8367 -10.0358 -0.7621 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1591 -9.9596 0.8575 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2844 -6.4937 1.0959 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7301 -7.0479 0.3880 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7205 -4.7819 1.9451 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3519 -5.0555 0.5046 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6615 -3.4382 -0.6452 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7577 -3.0420 0.6851 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7019 -4.0534 -1.6361 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8597 -3.9268 2.0130 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 10 11 1 0 11 12 2 0 11 13 1 0 13 14 1 0 14 15 1 0 13 16 1 0 16 17 1 0 17 18 2 0 17 19 1 0 19 20 1 0 20 21 1 0 20 22 1 0 22 23 1 0 19 24 1 0 24 25 1 0 25 26 2 0 25 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 34 35 2 0 34 36 1 0 36 37 1 0 37 38 1 0 37 39 1 0 36 40 1 0 40 41 1 0 41 42 2 0 41 43 1 0 43 44 1 0 44 45 1 0 45 46 1 0 46 47 1 0 47 48 1 0 43 49 1 0 49 50 1 0 50 51 2 0 50 52 1 0 52 53 1 0 53 54 1 0 54 55 1 0 54 56 2 0 52 57 1 0 57 58 1 0 58 59 2 0 58 60 1 0 60 61 1 0 61 62 1 0 60 63 1 0 63 64 1 0 64 65 2 0 64 66 1 0 66 67 1 0 67 68 1 0 68 69 1 0 69 70 1 0 70 71 1 0 71 72 1 0 72 73 1 0 73 74 2 0 73 75 1 0 75 76 1 0 76 77 1 0 75 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 1 0 84 85 2 0 84 86 1 0 81 87 1 0 87 88 1 0 88 89 2 0 88 90 1 0 90 91 1 0 91 92 1 0 92 93 2 0 92 94 1 0 94 95 1 0 95 96 1 0 96 97 1 0 97 98 1 0 98 99 1 0 99100 1 0 100101 1 0 101102 2 0 101103 1 0 103104 1 0 104105 1 0 105106 2 0 105107 1 0 107108 1 0 108109 1 0 109110 1 0 109111 1 0 107112 1 0 112113 1 0 113114 2 0 99115 1 0 115116 2 0 115117 1 0 117118 1 0 118119 1 0 119120 1 0 118121 1 0 121122 2 0 121123 1 0 94124 1 0 124125 1 0 125126 2 0 125127 1 0 127128 1 0 128129 1 0 129130 1 0 130131 1 0 131132 1 0 132133 2 0 132134 1 0 134135 1 0 135136 1 0 135137 1 0 134138 1 0 138139 1 0 139140 2 0 139141 1 0 141142 1 0 142143 1 0 141144 1 0 144145 1 0 145146 2 0 145147 1 0 147148 1 0 148149 1 0 149150 2 0 149151 1 0 151152 1 0 152153 1 0 153154 1 0 153155 2 0 151156 1 0 156157 1 0 157158 2 0 157159 1 0 159160 1 0 160161 1 0 161162 2 0 162163 1 0 163164 2 0 164165 1 0 164166 1 0 166167 2 0 159168 1 0 168169 1 0 169170 2 0 169171 1 0 171172 1 0 172173 1 0 173174 2 0 174175 1 0 175176 2 0 176177 1 0 176178 1 0 178179 2 0 171180 1 0 180181 1 0 181182 2 0 71183 1 0 183184 2 0 183185 1 0 185186 1 0 186187 1 0 187188 1 0 187189 1 0 186190 1 0 190191 2 0 190192 1 0 192193 1 0 193194 1 0 194195 1 0 195196 2 0 196197 1 0 197198 1 0 198199 2 0 199200 1 0 200201 2 0 201202 1 0 202203 2 0 193204 1 0 204205 2 0 204206 1 0 206207 1 0 207208 1 0 208209 1 0 208210 1 0 210211 1 0 207212 1 0 212213 2 0 212214 1 0 214215 1 0 215216 1 0 216217 1 0 217218 1 0 218219 1 0 219220 2 0 219221 1 0 113 5 1 0 131127 1 0 167161 1 0 179173 1 0 203195 1 0 218214 1 0 221 27 1 0 181 32 1 0 203198 1 0 123 66 1 0 1222 1 0 1223 1 0 1224 1 0 2225 1 0 2226 1 0 3227 1 6 4228 1 0 4229 1 0 4230 1 0 5231 1 6 6232 1 0 9233 1 0 9234 1 0 10235 1 0 13236 1 1 14237 1 0 14238 1 0 15239 1 0 16240 1 0 19241 1 6 20242 1 1 21243 1 0 21244 1 0 21245 1 0 22246 1 0 22247 1 0 23248 1 0 23249 1 0 23250 1 0 24251 1 0 27252 1 6 28253 1 0 28254 1 0 31255 1 0 31256 1 0 32257 1 1 33258 1 0 36259 1 1 37260 1 0 38261 1 0 38262 1 0 38263 1 0 39264 1 0 39265 1 0 39266 1 0 40267 1 0 43268 1 6 44269 1 0 44270 1 0 45271 1 0 45272 1 0 46273 1 0 46274 1 0 47275 1 0 47276 1 0 48277 1 0 48278 1 0 49279 1 0 52280 1 1 53281 1 0 53282 1 0 55283 1 0 55284 1 0 57285 1 0 60286 1 6 61287 1 0 61288 1 0 62289 1 0 63290 1 0 66291 1 1 67292 1 0 67293 1 0 70294 1 0 70295 1 0 71296 1 1 72297 1 0 75298 1 6 76299 1 0 76300 1 0 77301 1 0 78302 1 0 81303 1 1 82304 1 0 82305 1 0 83306 1 0 83307 1 0 86308 1 0 87309 1 0 90310 1 0 90311 1 0 91312 1 0 94313 1 6 95314 1 0 95315 1 0 98316 1 0 98317 1 0 99318 1 1 100319 1 0 103320 1 0 103321 1 0 104322 1 0 107323 1 1 108324 1 0 108325 1 0 109326 1 0 110327 1 0 110328 1 0 110329 1 0 111330 1 0 111331 1 0 111332 1 0 112333 1 0 117334 1 0 118335 1 1 119336 1 0 119337 1 0 120338 1 0 123339 1 0 124340 1 0 127341 1 1 128342 1 0 128343 1 0 129344 1 0 129345 1 0 130346 1 0 130347 1 0 134348 1 1 135349 1 0 136350 1 0 136351 1 0 136352 1 0 137353 1 0 137354 1 0 137355 1 0 138356 1 0 141357 1 6 142358 1 0 142359 1 0 143360 1 0 144361 1 0 147362 1 0 147363 1 0 148364 1 0 151365 1 6 152366 1 0 152367 1 0 154368 1 0 154369 1 0 156370 1 0 159371 1 1 160372 1 0 160373 1 0 162374 1 0 163375 1 0 165376 1 0 166377 1 0 167378 1 0 168379 1 0 171380 1 1 172381 1 0 172382 1 0 174383 1 0 175384 1 0 177385 1 0 178386 1 0 179387 1 0 180388 1 0 185389 1 0 186390 1 1 187391 1 0 188392 1 0 188393 1 0 188394 1 0 189395 1 0 189396 1 0 189397 1 0 192398 1 0 193399 1 1 194400 1 0 194401 1 0 196402 1 0 197403 1 0 199404 1 0 200405 1 0 201406 1 0 202407 1 0 206408 1 0 207409 1 1 208410 1 1 209411 1 0 209412 1 0 209413 1 0 210414 1 0 210415 1 0 211416 1 0 211417 1 0 211418 1 0 215419 1 0 215420 1 0 216421 1 0 216422 1 0 217423 1 0 217424 1 0 218425 1 6 221426 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 NPC610952 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	27406
0.1-0.2	21328
0.2-0.3	869
0.3-0.4	156
0.4-0.5	43
0.5-0.6	28
0.6-0.7	15
0.7-0.8	0
0.8-0.85	2
0.85-0.9	3
0.9-0.95	1
0.95-1	0

Similarity Score	Similarity Level	Natural Product ID
0.9203	High Similarity	NPC607485
0.8881	High Similarity	NPC609988
0.8699	High Similarity	NPC601264
0.8667	High Similarity	NPC477630
0.8411	Intermediate Similarity	NPC600998
0.8411	Intermediate Similarity	NPC611186
0.745	Intermediate Similarity	NPC603072
0.7315	Intermediate Similarity	NPC610870
0.7308	Intermediate Similarity	NPC477631
0.7202	Intermediate Similarity	NPC610704
0.72	Intermediate Similarity	NPC600735
0.7086	Intermediate Similarity	NPC604370
0.6962	Remote Similarity	NPC477639
0.6937	Remote Similarity	NPC477638
0.6753	Remote Similarity	NPC477637
0.673	Remote Similarity	NPC609634
0.6667	Remote Similarity	NPC610535
0.6647	Remote Similarity	NPC610817
0.6506	Remote Similarity	NPC607277
0.6443	Remote Similarity	NPC603629
0.6443	Remote Similarity	NPC606524
0.6265	Remote Similarity	NPC477636
0.6235	Remote Similarity	NPC605177
0.6199	Remote Similarity	NPC611013
0.6	Remote Similarity	NPC600008
0.6	Remote Similarity	NPC603103
0.6	Remote Similarity	NPC604252
0.5906	Remote Similarity	NPC600257
0.5875	Remote Similarity	NPC600192
0.5814	Remote Similarity	NPC600634
0.5769	Remote Similarity	NPC604566
0.5769	Remote Similarity	NPC611091
0.5765	Remote Similarity	NPC611717
0.5739	Remote Similarity	NPC610649
0.5723	Remote Similarity	NPC603201
0.5705	Remote Similarity	NPC323927
0.5696	Remote Similarity	NPC601205
0.5696	Remote Similarity	NPC604059
0.566	Remote Similarity	NPC603135
0.5617	Remote Similarity	NPC601051
0.5617	Remote Similarity	NPC609990
0.5602	Remote Similarity	NPC606505
0.5526	Remote Similarity	NPC607511
0.5476	Remote Similarity	NPC478028
0.546	Remote Similarity	NPC608521
0.5449	Remote Similarity	NPC478029
0.5417	Remote Similarity	NPC608676
0.5342	Remote Similarity	NPC604994
0.5248	Remote Similarity	NPC473640
0.523	Remote Similarity	NPC601582
0.523	Remote Similarity	NPC603992
0.523	Remote Similarity	NPC610984
0.5202	Remote Similarity	NPC607866
0.5147	Remote Similarity	NPC601763
0.5084	Remote Similarity	NPC607892

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC610952 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.5 or Top200).

range	Tanimoto Coefficient
0-0.1	4758
0.1-0.2	4296
0.2-0.3	95
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