NPASS Compound

Natural Product: NPC609119

Natural Product ID	NPC609119
Common Name ? The InCHIKey will be temporarily assigned as the "Common Name" if no IUPAC name or alternative short name is available.	UMOYUPMJUZJZFI-KUARJWSBSA-N
IUPAC Name	n.a.
Synonyms
Synthetic Gene Cluster	n.a.
ChEMBL Identifier	CHEMBL1095014
PubChem CID	n.a.
Chemical Classification	CHEMONTID:0000000 [Organic compounds]

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 155162 0 0 0 0 0 0 0 0999 V2000 11.8324 1.6736 -0.5244 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8632 0.9613 0.2705 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5754 -0.0790 1.0327 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6758 -0.7215 1.7872 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2372 -0.6089 1.1563 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0206 -1.5906 1.8963 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2056 -0.0360 0.4633 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8697 -0.5098 0.5525 C 0 0 1 0 0 0 0 0 0 0 0 0 7.9785 0.5793 1.0760 C 0 0 2 0 0 0 0 0 0 0 0 0 8.2238 0.6417 2.4509 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5442 0.5170 0.6982 C 0 0 2 0 0 0 0 0 0 0 0 0 6.1807 1.9693 0.2757 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9314 2.4082 -0.7792 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5834 0.1943 1.7962 C 0 0 2 0 0 0 0 0 0 0 0 0 6.2633 0.0883 3.0514 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7808 -1.0436 1.6896 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9931 -1.2624 0.4391 C 0 0 2 0 0 0 0 0 0 0 0 0 4.1847 -2.6990 0.0354 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7687 -0.4813 -0.6097 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1189 0.0640 -1.6149 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6732 0.0361 -1.9055 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9615 -0.7292 -0.8807 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5039 -0.3705 -0.9645 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3023 1.0780 -1.0855 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0321 -0.8853 -2.3319 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4379 -0.4650 -2.5077 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3929 -0.6319 -1.3528 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1864 0.5200 -1.2153 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4712 0.4368 -1.6892 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.4316 1.2436 -2.8633 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6936 2.5554 -2.6547 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.7610 3.3502 -1.8748 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7016 2.9760 -1.4354 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1202 4.6954 -1.5972 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1280 2.8049 -2.2850 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.9220 3.0092 -3.4275 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6380 1.6232 -1.4917 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.7160 2.0565 -0.7169 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.9590 1.6658 -1.1787 C 0 0 2 0 0 0 0 0 0 0 0 0 -9.4864 2.8426 -1.7550 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.8137 2.9101 -1.5176 C 0 0 1 0 0 0 0 0 0 0 0 0 -11.5275 2.5355 -2.8068 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.8946 2.5695 -2.7070 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.1541 2.0443 -0.3597 C 0 0 2 0 0 0 0 0 0 0 0 0 -11.3410 2.7667 0.8225 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.9277 1.1816 -0.1888 C 0 0 1 0 0 0 0 0 0 0 0 0 -10.3185 -0.1538 -0.3477 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5728 0.8949 -0.8029 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.1239 -0.2227 -0.1073 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9475 -0.1996 1.2402 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.1047 -1.2364 1.5914 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6217 -2.4656 1.7674 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.2969 -2.9601 0.5011 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7632 -4.2462 0.7970 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5752 -2.5000 2.9228 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.7078 -3.2147 2.4877 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0213 -1.1362 3.2721 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.2632 -1.1876 3.9366 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1844 -0.1922 2.0919 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.4752 1.0437 2.6604 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7939 -0.9469 -0.0459 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2144 0.0059 1.0699 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3661 -2.3196 0.4089 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3062 -1.1680 -0.0324 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2364 -1.3283 1.3595 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6888 -1.7831 1.2483 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5561 -0.8080 0.4670 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4048 0.4535 1.3000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2331 -0.3284 -0.5025 C 0 0 2 0 0 0 0 0 0 0 0 0 7.0579 -1.5519 -0.6494 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5150 -1.0774 -0.7746 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7857 -0.2599 -1.9611 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3072 -2.3933 -0.8969 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0741 2.0779 0.1597 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3086 2.5152 -1.0860 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4194 0.9391 -1.2482 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8894 1.3284 0.2061 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2633 -1.3202 1.0368 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3897 0.0336 2.1754 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3126 -1.3979 2.5683 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8861 -1.3637 1.2687 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4757 1.5342 0.7018 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8350 -0.0661 2.7704 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2353 2.6325 1.1699 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1053 1.9890 -0.0496 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3822 2.9480 -1.3996 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9049 1.0702 2.0166 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5702 -0.2687 3.6719 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5114 -1.8997 1.8780 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1713 -1.1051 2.6207 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9733 -3.2149 0.6698 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4797 -2.8031 -1.0550 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3421 -3.3685 0.1151 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7921 0.6195 -2.3293 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5937 -0.4030 -2.9389 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3140 1.0869 -2.0622 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9695 -1.8165 -1.2518 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6469 1.4625 -0.6581 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2868 1.4606 -2.1462 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1058 1.7548 -0.6714 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5613 -0.4660 -3.1488 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0069 -2.0021 -2.3317 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4097 0.6133 -2.8548 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8218 -0.9889 -3.4118 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1081 -1.4042 -1.7100 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7304 -0.6086 -2.0274 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5986 3.0114 -3.7263 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6326 5.1836 -0.8567 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2232 3.6871 -1.6129 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2988 3.2910 -4.1422 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1148 0.9620 -2.2765 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8900 0.9722 -2.0460 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1579 3.9755 -1.3198 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1333 1.5189 -3.0701 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1623 3.2288 -3.5976 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.2242 3.0561 -1.9087 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.0550 1.4304 -0.5962 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.1858 2.4312 1.2438 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5182 1.3256 0.8586 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7056 -0.4093 0.5333 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1449 1.5400 -0.0070 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3963 0.7494 1.4949 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8047 -3.2127 2.0357 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5694 -3.0393 -0.3039 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1128 -2.2762 0.2562 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9748 -4.6929 -0.0702 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1330 -2.9990 3.8199 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4185 -2.6085 2.1585 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3183 -0.6516 3.9839 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0117 -1.0538 3.3173 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0426 -0.5158 1.5061 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8795 1.7789 2.3147 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1271 0.5721 0.7882 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3956 0.6646 1.4215 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5087 -0.5487 2.0125 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5202 -2.3445 1.4938 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6283 -3.1320 0.1813 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2522 -2.5606 -0.1955 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1980 -2.2452 -0.4105 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2659 -2.2329 1.8351 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0290 -0.5648 2.0837 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5978 -2.7611 0.7301 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9911 -1.8817 2.3141 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7189 0.2464 2.3425 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8840 1.3290 0.8362 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3598 0.7730 1.4371 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6127 0.2817 -1.3839 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1009 -2.2678 0.1501 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8364 -1.9791 -1.6652 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0311 -0.4154 -2.7581 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7715 -0.5826 -2.4119 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9475 0.8007 -1.6927 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3774 -2.0805 -1.0039 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2809 -2.9217 0.0993 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9581 -3.0033 -1.7273 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 3 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 9 11 1 0 11 12 1 6 12 13 1 0 11 14 1 0 14 15 1 0 14 16 1 0 16 17 1 0 17 18 1 6 17 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 1 23 25 1 0 25 26 1 0 26 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 2 0 32 34 1 0 31 35 1 0 35 36 1 0 35 37 1 0 37 38 1 0 38 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 42 43 1 0 41 44 1 0 44 45 1 0 44 46 1 0 46 47 1 0 37 48 1 0 48 49 1 0 49 50 1 0 50 51 1 0 51 52 1 0 52 53 1 0 53 54 1 0 52 55 1 0 55 56 1 0 55 57 1 0 57 58 1 0 57 59 1 0 59 60 1 0 27 61 1 0 61 62 1 0 61 63 1 0 61 64 1 0 64 65 1 0 65 66 1 0 66 67 1 0 67 68 1 1 19 69 1 0 69 70 1 0 70 71 1 0 71 72 1 0 71 73 1 0 71 8 1 0 69 11 1 0 67 17 1 0 67 22 1 0 64 23 1 0 48 29 1 0 59 50 1 0 46 39 1 0 1 74 1 0 1 75 1 0 1 76 1 0 2 77 1 0 4 78 1 0 4 79 1 0 4 80 1 0 8 81 1 1 9 82 1 6 10 83 1 0 12 84 1 0 12 85 1 0 13 86 1 0 14 87 1 1 15 88 1 0 16 89 1 0 16 90 1 0 18 91 1 0 18 92 1 0 18 93 1 0 20 94 1 0 21 95 1 0 21 96 1 0 22 97 1 6 24 98 1 0 24 99 1 0 24100 1 0 25101 1 0 25102 1 0 26103 1 0 26104 1 0 27105 1 6 29106 1 6 31107 1 6 34108 1 0 35109 1 1 36110 1 0 37111 1 6 39112 1 6 41113 1 1 42114 1 0 42115 1 0 43116 1 0 44117 1 6 45118 1 0 46119 1 1 47120 1 0 48121 1 1 50122 1 6 52123 1 1 53124 1 0 53125 1 0 54126 1 0 55127 1 1 56128 1 0 57129 1 1 58130 1 0 59131 1 6 60132 1 0 62133 1 0 62134 1 0 62135 1 0 63136 1 0 63137 1 0 63138 1 0 64139 1 6 65140 1 0 65141 1 0 66142 1 0 66143 1 0 68144 1 0 68145 1 0 68146 1 0 69147 1 6 70148 1 0 70149 1 0 72150 1 0 72151 1 0 72152 1 0 73153 1 0 73154 1 0 73155 1 0 M END

Standard InCHIKey	UMOYUPMJUZJZFI-KUARJWSBSA-N
Standard InCHI	InChI=1S/C52H82O21/c1-10-22(2)43(66)73-41-40(63)52(21-55)24(17-47(41,3)4)23-11-12-28-49(7)15-14-30(48(5,6)27(49)13-16-50(28,8)51(23,9)18-29(52)56)69-46-39(72-45-35(61)33(59)31(57)25(19-53)67-45)37(36(62)38(71-46)42(64)65)70-44-34(60)32(58)26(20-54)68-44/h10-11,24-41,44-46,53-63H,12-21H2,1-9H3,(H,64,65)/b22-10-/t24-,25+,26-,27-,28+,29+,30-,31-,32-,33-,34+,35+,36-,37-,38-,39+,40-,41-,44-,45-,46+,49-,50+,51+,52-/m0/s1
SMILES	C/C=C(/C)C(=O)O[C@H]1[C@H](O)[C@]2(CO)[C@H](O)C[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O[C@@H]7O[C@@H](CO)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2CC1(C)C

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
NPO8706	Aesculus pavia	Species	Sapindaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[17914881]
NPO8706	Aesculus pavia	Species	Sapindaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO8706	Aesculus pavia	Species	Sapindaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]

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

Activity Type	# Activity
IC50	3
Inhibition	4
Activity	1
GI50	4
GI	1

Activity Type	# Activity
Individual protein	8
Cell line	5

Molecular-level activity

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT143	Individual protein	DNA topoisomerase I	Homo sapiens	IC50	=	23800.0	nM	PMID[20371180]
NPT143	Individual protein	DNA topoisomerase I	Homo sapiens	Inhibition	n.a.	n.a.	%	PMID[20371180]
NPT1044	Individual protein	DNA topoisomerase II alpha	Homo sapiens	IC50	>	250000.0	nM	PMID[20371180]
NPT143	Individual protein	DNA topoisomerase I	Homo sapiens	IC50	=	110500.0	nM	PMID[20371180]
NPT143	Individual protein	DNA topoisomerase I	Homo sapiens	Activity	n.a.	n.a.	n.a.	PMID[20371180]

In vitro activity

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT306	Cell line	PC-3	Homo sapiens	GI50	=	16310.0	nM	PMID[20371180]
NPT461	Cell line	PANC-1	Homo sapiens	GI	n.a.	n.a.	n.a.	PMID[20371180]
NPT171	Cell line	MRC5	Homo sapiens	GI50	=	11240.0	nM	PMID[20371180]
NPT116	Cell line	HL-60	Homo sapiens	GI50	=	5750.0	nM	PMID[20371180]
NPT81	Cell line	A549	Homo sapiens	GI50	=	8670.0	nM	PMID[20371180]

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 NPC609119 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	22077
0.1-0.2	23284
0.2-0.3	3343
0.3-0.4	679
0.4-0.5	328
0.5-0.6	80
0.6-0.7	42
0.7-0.8	0
0.8-0.85	3
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Natural Product ID
0.8476	Intermediate Similarity	NPC605294
0.8396	Intermediate Similarity	NPC25998
0.8053	Intermediate Similarity	NPC476774
0.7876	Intermediate Similarity	NPC329828
0.7788	Intermediate Similarity	NPC605226
0.7699	Intermediate Similarity	NPC602995
0.7387	Intermediate Similarity	NPC329976
0.7257	Intermediate Similarity	NPC472267
0.7257	Intermediate Similarity	NPC115656
0.7227	Intermediate Similarity	NPC271610
0.7182	Intermediate Similarity	NPC603832
0.7143	Intermediate Similarity	NPC265841
0.7131	Intermediate Similarity	NPC476775
0.7064	Intermediate Similarity	NPC44716
0.7034	Intermediate Similarity	NPC47995
0.7025	Intermediate Similarity	NPC484059
0.7025	Intermediate Similarity	NPC484060
0.6983	Remote Similarity	NPC478155
0.6983	Remote Similarity	NPC478154
0.688	Remote Similarity	NPC476778
0.6825	Remote Similarity	NPC476776
0.6726	Remote Similarity	NPC302887
0.6721	Remote Similarity	NPC488308
0.6721	Remote Similarity	NPC476780
0.6697	Remote Similarity	NPC603026
0.6667	Remote Similarity	NPC312650
0.6639	Remote Similarity	NPC484061
0.6639	Remote Similarity	NPC484062
0.6612	Remote Similarity	NPC473918
0.656	Remote Similarity	NPC476777
0.6552	Remote Similarity	NPC160452
0.6549	Remote Similarity	NPC475591
0.6549	Remote Similarity	NPC236870
0.648	Remote Similarity	NPC476779
0.6475	Remote Similarity	NPC46823
0.6423	Remote Similarity	NPC192765
0.6406	Remote Similarity	NPC488309
0.6393	Remote Similarity	NPC283417
0.6393	Remote Similarity	NPC200049
0.6371	Remote Similarity	NPC470518
0.6371	Remote Similarity	NPC178264
0.6341	Remote Similarity	NPC252289
0.6341	Remote Similarity	NPC277212
0.6341	Remote Similarity	NPC30279
0.6341	Remote Similarity	NPC305793
0.6339	Remote Similarity	NPC22956
0.629	Remote Similarity	NPC71391
0.623	Remote Similarity	NPC284449
0.622	Remote Similarity	NPC478153
0.6218	Remote Similarity	NPC187290
0.6154	Remote Similarity	NPC484063
0.6154	Remote Similarity	NPC484064
0.6124	Remote Similarity	NPC302543
0.6116	Remote Similarity	NPC478152
0.6116	Remote Similarity	NPC478151
0.6107	Remote Similarity	NPC279915
0.6047	Remote Similarity	NPC110700
0.6	Remote Similarity	NPC11577
0.6	Remote Similarity	NPC141600
0.5984	Remote Similarity	NPC107536
0.5984	Remote Similarity	NPC280029
0.5984	Remote Similarity	NPC9470
0.5932	Remote Similarity	NPC611191
0.592	Remote Similarity	NPC478150
0.5917	Remote Similarity	NPC23275
0.5906	Remote Similarity	NPC82380
0.5906	Remote Similarity	NPC244296
0.5887	Remote Similarity	NPC1314
0.5887	Remote Similarity	NPC273878
0.5882	Remote Similarity	NPC64715
0.5873	Remote Similarity	NPC269484
0.5873	Remote Similarity	NPC97918
0.5868	Remote Similarity	NPC477193
0.5846	Remote Similarity	NPC484833
0.5728	Remote Similarity	NPC258547
0.5691	Remote Similarity	NPC469947
0.5691	Remote Similarity	NPC480948
0.5659	Remote Similarity	NPC181066
0.5656	Remote Similarity	NPC477076
0.5645	Remote Similarity	NPC480939
0.5631	Remote Similarity	NPC283343
0.5556	Remote Similarity	NPC252657
0.5556	Remote Similarity	NPC88311
0.5546	Remote Similarity	NPC117714
0.5546	Remote Similarity	NPC30289
0.553	Remote Similarity	NPC225791
0.5528	Remote Similarity	NPC477079
0.552	Remote Similarity	NPC11242
0.55	Remote Similarity	NPC2370
0.5496	Remote Similarity	NPC21691
0.5484	Remote Similarity	NPC477077
0.5476	Remote Similarity	NPC470475
0.544	Remote Similarity	NPC477194
0.5431	Remote Similarity	NPC603870
0.542	Remote Similarity	NPC4749
0.5403	Remote Similarity	NPC477191
0.5378	Remote Similarity	NPC263756
0.5378	Remote Similarity	NPC213674
0.5372	Remote Similarity	NPC251768
0.5339	Remote Similarity	NPC109079
0.5333	Remote Similarity	NPC192791
0.5323	Remote Similarity	NPC281148
0.5323	Remote Similarity	NPC470914
0.5308	Remote Similarity	NPC603137
0.5299	Remote Similarity	NPC262796
0.5299	Remote Similarity	NPC45346
0.5276	Remote Similarity	NPC477195
0.5267	Remote Similarity	NPC264566
0.5259	Remote Similarity	NPC1046
0.5246	Remote Similarity	NPC40775
0.5246	Remote Similarity	NPC159309
0.5246	Remote Similarity	NPC86222
0.5242	Remote Similarity	NPC79718
0.5234	Remote Similarity	NPC477196
0.5224	Remote Similarity	NPC485123
0.5221	Remote Similarity	NPC475377
0.5221	Remote Similarity	NPC476074
0.5197	Remote Similarity	NPC104137
0.5197	Remote Similarity	NPC207738
0.5197	Remote Similarity	NPC26626
0.5191	Remote Similarity	NPC470476
0.5188	Remote Similarity	NPC478597
0.5167	Remote Similarity	NPC472949
0.5167	Remote Similarity	NPC157868
0.5161	Remote Similarity	NPC470478
0.5161	Remote Similarity	NPC470913
0.5159	Remote Similarity	NPC301449
0.5159	Remote Similarity	NPC601290
0.5156	Remote Similarity	NPC62725
0.5124	Remote Similarity	NPC76497
0.5124	Remote Similarity	NPC80843
0.5122	Remote Similarity	NPC164389
0.5111	Remote Similarity	NPC478596
0.5083	Remote Similarity	NPC127056
0.5082	Remote Similarity	NPC478066
0.5079	Remote Similarity	NPC114484
0.5075	Remote Similarity	NPC329923
0.5075	Remote Similarity	NPC475281
0.5035	Remote Similarity	NPC150893

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC609119 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.5 or Top200).

range	Tanimoto Coefficient
0-0.1	6932
0.1-0.2	2153
0.2-0.3	61
0.3-0.4	4
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