NPASS Compound

Natural Product: NPC609988

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 440448 0 0 0 0 0 0 0 0999 V2000 10.3836 3.2229 4.9691 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2835 2.9956 3.8154 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0875 3.8224 2.6017 C 0 0 2 0 0 0 0 0 0 0 0 0 11.2333 5.3166 2.9796 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8232 3.7114 1.8491 C 0 0 2 0 0 0 0 0 0 0 0 0 8.6720 4.0565 2.6300 N 0 0 0 0 0 0 0 0 0 0 0 0 7.9043 5.2122 2.3983 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2542 5.8972 1.4470 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7179 5.6197 3.2366 C 0 0 2 0 0 0 0 0 0 0 0 0 5.7931 4.4893 3.5290 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8723 4.9084 4.4941 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0789 6.8037 2.7419 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5171 8.0828 3.1065 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5230 8.0968 3.8243 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9152 9.3895 2.7188 C 0 0 2 0 0 0 0 0 0 0 0 0 6.0576 10.3431 3.8621 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4995 11.6701 3.5565 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5858 12.7055 4.5324 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9435 11.9396 2.4726 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6025 9.2972 2.1607 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3576 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0 0 0 0 0 0 0 0 0 0 0 0 -8.6008 0.7343 -9.2446 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9982 1.6064 -9.4262 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1790 -0.0994 -9.9365 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6572 -1.9027 -6.1825 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5420 -4.1985 -6.9350 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4969 -4.2796 -3.8790 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8619 -3.8542 -5.0681 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0382 -6.8598 -3.4665 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0329 -9.0501 -4.4112 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7602 -9.7565 -6.4496 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1055 -8.7751 -8.2792 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1180 -6.3310 -8.6202 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8169 -4.8365 -7.1483 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1405 -4.7453 -5.2054 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9601 -6.7576 -8.1024 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4283 -8.2986 -5.9505 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1738 -9.1317 -7.8696 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2017 -9.1676 -6.0232 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2440 -10.2166 -6.9835 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9333 -8.3041 -7.7137 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7630 -9.5793 -8.3849 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6813 -7.8703 -8.8970 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5496 -6.2868 -5.1563 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1301 -6.6612 -4.6712 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1228 -4.1332 -6.3494 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9930 -4.4307 -4.8062 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1777 -2.3506 -1.8464 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1010 -3.4457 -0.4369 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0214 -4.4294 -2.4852 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9036 -3.8446 0.2618 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2004 -6.6797 0.1886 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5169 -7.8568 1.1023 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1464 -8.5974 1.4434 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3108 -9.1822 -0.6513 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4259 -5.2524 2.1038 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6348 -4.5069 4.0613 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6082 -4.2417 5.3673 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5087 -5.5174 4.4158 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1037 -2.4816 3.2426 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2750 -4.0321 3.0629 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3670 -3.2622 1.1015 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2409 -1.1198 0.7702 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8859 0.6581 -0.6680 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7383 -0.3850 -2.2403 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3763 1.4326 -2.3204 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6998 0.0574 -0.9178 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6756 1.4923 -1.9915 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5321 1.6990 0.8093 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0584 2.9241 -0.3852 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7848 -5.4860 1.7284 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3428 -5.6199 0.2188 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3214 -7.0557 0.8080 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1018 -7.6008 -1.4605 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1773 -7.1442 -3.6262 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2797 -9.3656 -2.8099 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7225 -9.3514 -4.4768 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0199 -9.8038 -1.9140 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3237 -9.6299 -3.5503 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0678 -13.2912 -2.6122 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3224 -8.3491 -5.7563 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1656 -5.7104 -6.3460 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0405 -7.1629 -8.1171 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8775 -8.4499 -7.7814 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7035 -7.3218 -9.2552 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5154 -5.8949 -7.2617 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2577 -7.2258 5.2006 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3964 -7.0261 7.9500 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9324 -7.3799 6.9782 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8058 -4.5951 7.9632 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1823 -4.3245 9.4142 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9143 -3.1870 11.2564 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7677 -4.6727 11.7911 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2712 -3.8808 10.2693 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1500 -5.8056 12.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3784 -5.0563 12.0935 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6717 -7.2235 12.2842 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5058 -8.1081 11.3417 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8952 -6.9384 14.1243 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1218 -8.9508 13.7134 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9893 -8.0423 12.1230 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7576 -7.2323 13.7070 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2833 -9.8099 13.2471 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3818 -8.9738 14.9074 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6490 -8.6804 13.6333 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5789 -6.5919 9.9042 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7130 -4.5445 9.3264 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2694 -4.7532 7.1330 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6123 -3.9824 7.2147 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9243 -5.6759 7.8661 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0262 -2.0473 9.0934 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6494 -0.0754 8.0866 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1700 -0.1171 10.5547 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5941 1.7176 10.2293 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0178 2.0051 11.0092 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1360 1.9683 9.2416 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9668 -0.2438 10.9538 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4277 -0.7972 8.9560 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6433 1.6071 7.1103 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.2819 -0.1065 6.1973 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.9185 -0.5236 8.3051 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.5371 -1.5270 8.6553 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4593 0.2555 8.8841 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8934 -1.7357 5.2058 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.5747 -2.5804 6.6046 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8493 -1.9706 6.6489 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1449 1.5395 4.8493 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8329 2.4858 2.8143 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8188 -0.4773 2.0244 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.7927 -0.1742 3.4051 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.1038 1.4807 2.7024 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.2695 0.0191 1.6733 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1713 1.5423 0.5880 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2967 0.9621 2.5868 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7583 -2.1928 -3.8679 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0253 -0.4078 -3.0941 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5900 -1.7686 -5.8165 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7534 -0.4703 -5.4553 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8479 -2.1466 -3.7517 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6374 -3.3278 -4.2557 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3061 -3.2717 -6.5416 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6600 -3.7060 -5.4686 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2203 -0.9017 -6.7262 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5501 -1.4184 -5.6554 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2234 -1.9471 -8.4650 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6056 -2.1092 -7.4271 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6777 -0.3723 -3.5745 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6784 1.2595 -6.0580 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2451 -0.0642 -5.4738 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6682 1.6353 -5.6606 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7061 1.9607 -2.1694 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8329 0.2108 -1.8185 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6173 3.6057 -5.9416 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0573 5.0516 -3.8921 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9477 7.0694 -5.2590 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8581 5.7155 -6.0979 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0871 5.3094 -7.5620 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0169 6.6750 -6.7526 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6033 6.7921 -8.1919 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7715 8.2268 -7.3986 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2523 7.7161 -8.7150 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1132 8.1712 -9.8109 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4165 5.5237 -9.6892 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2791 5.6304 -9.4818 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3146 4.0543 -3.9496 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9724 6.8945 -3.3582 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6503 5.4649 -4.6132 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2717 7.3786 -2.9992 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5413 6.2159 -3.3849 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7370 6.1121 -1.8223 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1861 3.3024 -3.6888 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8574 3.7812 -3.2659 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5443 3.8631 -1.9818 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9010 7.3637 -1.0768 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 9 12 1 0 12 13 1 0 13 14 2 0 13 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 17 19 2 0 15 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 26 27 1 0 27 28 1 0 23 29 1 0 29 30 1 0 30 31 2 0 30 32 1 0 32 33 1 0 33 34 1 0 34 35 2 0 35 36 1 0 36 37 2 0 37 38 1 0 37 39 1 0 39 40 2 0 32 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 47 48 1 0 48 49 1 0 49 50 1 0 50 51 1 0 51 52 2 0 51 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 2 0 58 60 1 0 60 61 1 0 61 62 1 0 61 63 1 0 63 64 1 0 60 65 1 0 65 66 1 0 66 67 2 0 66 68 1 0 68 69 1 0 69 70 1 0 70 71 2 0 71 72 1 0 72 73 1 0 73 74 2 0 74 75 1 0 75 76 2 0 76 77 1 0 77 78 2 0 68 79 1 0 79 80 1 0 80 81 2 0 80 82 1 0 82 83 1 0 83 84 1 0 83 85 1 0 82 86 1 0 86 87 1 0 87 88 2 0 87 89 1 0 89 90 1 0 90 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 2 0 96 98 1 0 98 99 1 0 99100 1 0 98101 1 0 101102 1 0 102103 2 0 102104 1 0 104105 1 0 105106 1 0 106107 1 0 107108 1 0 108109 1 0 109110 1 0 110111 1 0 111112 2 0 111113 1 0 113114 1 0 114115 1 0 115116 1 0 116117 1 0 117118 1 0 118119 2 0 109120 1 0 120121 2 0 120122 1 0 122123 1 0 123124 1 0 124125 2 0 124126 1 0 126127 1 0 127128 1 0 128129 1 0 129130 1 0 130131 2 0 130132 1 0 127133 1 0 133134 2 0 133135 1 0 135136 1 0 136137 1 0 137138 1 0 136139 1 0 139140 2 0 139141 1 0 104142 1 0 142143 1 0 143144 2 0 143145 1 0 145146 1 0 146147 1 0 147148 2 0 147149 1 0 149150 1 0 149151 1 0 151152 1 0 152153 2 0 152154 1 0 154155 1 0 155156 1 0 156157 1 0 156158 1 0 154159 1 0 159160 1 0 160161 2 0 160162 1 0 162163 1 0 162164 1 0 164165 1 0 165166 2 0 165167 1 0 167168 1 0 168169 1 0 168170 1 0 167171 1 0 171172 1 0 172173 2 0 172174 1 0 174175 1 0 175176 1 0 175177 1 0 174178 1 0 178179 1 0 179180 2 0 179181 1 0 181182 1 0 182183 1 0 182184 1 0 181185 1 0 185186 1 0 186187 2 0 94188 1 0 188189 2 0 188190 1 0 190191 1 0 191192 1 0 192193 1 0 193194 1 0 194195 1 0 195196 1 0 191197 1 0 197198 2 0 197199 1 0 199200 1 0 200201 1 0 201202 1 0 202203 1 0 202204 2 0 200205 1 0 205206 2 0 205207 1 0 207208 1 0 208209 1 0 209210 1 0 210211 1 0 211212 1 0 212213 1 0 208214 1 0 214215 2 0 214216 1 0 216217 1 0 217218 1 0 218219 1 0 218220 1 0 217221 1 0 221222 2 0 221223 1 0 118 5 1 0 40 34 1 0 223 44 1 0 186 49 1 0 57 53 1 0 78 70 1 0 141 89 1 0 78 73 1 0 117113 1 0 1224 1 0 1225 1 0 1226 1 0 2227 1 0 2228 1 0 3229 1 6 4230 1 0 4231 1 0 4232 1 0 5233 1 6 6234 1 0 9235 1 1 10236 1 0 10237 1 0 11238 1 0 12239 1 0 15240 1 6 16241 1 0 16242 1 0 18243 1 0 18244 1 0 20245 1 0 23246 1 6 24247 1 0 24248 1 0 25249 1 0 25250 1 0 26251 1 0 26252 1 0 27253 1 0 27254 1 0 28255 1 0 28256 1 0 29257 1 0 32258 1 6 33259 1 0 33260 1 0 35261 1 0 36262 1 0 38263 1 0 39264 1 0 40265 1 0 41266 1 0 44267 1 1 45268 1 0 45269 1 0 48270 1 0 48271 1 0 49272 1 6 50273 1 0 53274 1 6 54275 1 0 54276 1 0 55277 1 0 55278 1 0 56279 1 0 56280 1 0 60281 1 1 61282 1 1 62283 1 0 62284 1 0 62285 1 0 63286 1 0 63287 1 0 64288 1 0 64289 1 0 64290 1 0 65291 1 0 68292 1 6 69293 1 0 69294 1 0 71295 1 0 72296 1 0 74297 1 0 75298 1 0 76299 1 0 77300 1 0 79301 1 0 82302 1 6 83303 1 0 84304 1 0 84305 1 0 84306 1 0 85307 1 0 85308 1 0 85309 1 0 86310 1 0 89311 1 1 90312 1 0 90313 1 0 93314 1 0 93315 1 0 94316 1 6 95317 1 0 98318 1 6 99319 1 0 99320 1 0 100321 1 0 101322 1 0 104323 1 6 105324 1 0 105325 1 0 108326 1 0 108327 1 0 109328 1 1 110329 1 0 113330 1 6 114331 1 0 114332 1 0 115333 1 0 115334 1 0 116335 1 0 116336 1 0 122337 1 0 123338 1 0 123339 1 0 126340 1 0 127341 1 6 128342 1 0 128343 1 0 129344 1 0 129345 1 0 132346 1 0 135347 1 0 136348 1 6 137349 1 0 137350 1 0 138351 1 0 141352 1 0 142353 1 0 145354 1 0 145355 1 0 146356 1 0 149357 1 6 150358 1 0 150359 1 0 150360 1 0 151361 1 0 154362 1 1 155363 1 0 155364 1 0 156365 1 0 157366 1 0 157367 1 0 157368 1 0 158369 1 0 158370 1 0 158371 1 0 159372 1 0 162373 1 1 163374 1 0 163375 1 0 163376 1 0 164377 1 0 167378 1 6 168379 1 1 169380 1 0 169381 1 0 169382 1 0 170383 1 0 171384 1 0 174385 1 1 175386 1 0 176387 1 0 176388 1 0 176389 1 0 177390 1 0 177391 1 0 177392 1 0 178393 1 0 181394 1 1 182395 1 6 183396 1 0 183397 1 0 183398 1 0 184399 1 0 185400 1 0 190401 1 0 191402 1 1 192403 1 0 192404 1 0 193405 1 0 193406 1 0 194407 1 0 194408 1 0 195409 1 0 195410 1 0 196411 1 0 196412 1 0 199413 1 0 200414 1 6 201415 1 0 201416 1 0 203417 1 0 203418 1 0 207419 1 0 208420 1 1 209421 1 0 209422 1 0 210423 1 0 210424 1 0 211425 1 0 211426 1 0 212427 1 0 212428 1 0 213429 1 0 213430 1 0 216431 1 0 217432 1 6 218433 1 0 219434 1 0 219435 1 0 219436 1 0 220437 1 0 220438 1 0 220439 1 0 223440 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 NPC609988 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	26256
0.1-0.2	22458
0.2-0.3	870
0.3-0.4	167
0.4-0.5	46
0.5-0.6	22
0.6-0.7	20
0.7-0.8	0
0.8-0.85	4
0.85-0.9	2
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Natural Product ID
0.8936	High Similarity	NPC607485
0.8881	High Similarity	NPC610952
0.8431	Intermediate Similarity	NPC477630
0.8333	Intermediate Similarity	NPC601264
0.8182	Intermediate Similarity	NPC600998
0.8182	Intermediate Similarity	NPC611186
0.7727	Intermediate Similarity	NPC477638
0.7687	Intermediate Similarity	NPC610870
0.7584	Intermediate Similarity	NPC603072
0.7568	Intermediate Similarity	NPC604370
0.753	Intermediate Similarity	NPC610704
0.745	Intermediate Similarity	NPC477637
0.7436	Intermediate Similarity	NPC477631
0.7178	Intermediate Similarity	NPC610817
0.7143	Intermediate Similarity	NPC607277
0.7105	Intermediate Similarity	NPC600735
0.677	Remote Similarity	NPC477639
0.6646	Remote Similarity	NPC609634
0.6585	Remote Similarity	NPC610535
0.645	Remote Similarity	NPC605177
0.6412	Remote Similarity	NPC611013
0.6407	Remote Similarity	NPC600008
0.6407	Remote Similarity	NPC603103
0.6407	Remote Similarity	NPC604252
0.6358	Remote Similarity	NPC603629
0.6358	Remote Similarity	NPC606524
0.6265	Remote Similarity	NPC611717
0.625	Remote Similarity	NPC323927
0.6242	Remote Similarity	NPC601051
0.6242	Remote Similarity	NPC609990
0.6221	Remote Similarity	NPC610649
0.6213	Remote Similarity	NPC600634
0.6213	Remote Similarity	NPC603201
0.619	Remote Similarity	NPC607511
0.6095	Remote Similarity	NPC477636
0.6065	Remote Similarity	NPC604994
0.5897	Remote Similarity	NPC611091
0.5848	Remote Similarity	NPC608521
0.5818	Remote Similarity	NPC606505
0.5799	Remote Similarity	NPC601582
0.5799	Remote Similarity	NPC603992
0.5799	Remote Similarity	NPC610984
0.5796	Remote Similarity	NPC604566
0.5747	Remote Similarity	NPC600257
0.5689	Remote Similarity	NPC478028
0.5663	Remote Similarity	NPC478029
0.5629	Remote Similarity	NPC610756
0.561	Remote Similarity	NPC600192
0.5536	Remote Similarity	NPC608676
0.5432	Remote Similarity	NPC601205
0.539	Remote Similarity	NPC473640
0.5381	Remote Similarity	NPC607866
0.5354	Remote Similarity	NPC605666
0.5337	Remote Similarity	NPC604059
0.5305	Remote Similarity	NPC603135
0.507	Remote Similarity	NPC475506
0.5054	Remote Similarity	NPC606286
0.5028	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 NPC609988 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.5 or Top200).

range	Tanimoto Coefficient
0-0.1	4724
0.1-0.2	4330
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