NPASS Compound

Natural Product: NPC610817

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

Chemical Representations

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1.8354 0.1023 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7194 -0.1959 -1.8406 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9688 0.2740 -0.3415 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8500 0.6086 -1.6702 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7971 -2.3052 1.5883 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6051 -3.9027 1.3428 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5381 -3.5095 1.4244 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3185 -5.8750 0.7247 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8544 -7.1153 -1.1723 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8949 -8.4238 0.3052 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7574 -7.9944 1.6917 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4235 -9.8105 1.3196 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6945 -10.4194 0.2416 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8880 -9.3515 -1.6887 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3278 -9.8468 -0.9502 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4082 -8.6470 -1.7048 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3317 -8.1485 -0.0345 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3019 -6.8466 1.9977 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1564 -5.9153 0.5506 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6124 -6.0939 1.0804 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3366 -8.7250 1.4778 H 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0 0 0 0 0 0 4.5083 -8.8100 -2.5398 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2712 -8.5422 -2.4307 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6255 -5.6627 -2.6103 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8105 -4.1610 -3.8594 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3242 -3.4316 -1.7025 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1531 -4.7329 -1.6607 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5979 -2.1973 -2.9794 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3030 -1.9941 -1.7676 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8795 -0.3735 -1.6675 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3791 -0.1934 -0.0482 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9113 0.3880 2.6639 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1553 -1.1959 2.4314 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9476 0.1754 2.1117 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2254 -0.5271 4.5553 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7590 2.4422 1.8656 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9752 3.5451 4.4085 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6016 5.5257 3.0820 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5437 5.7102 4.8866 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2890 8.3013 1.8216 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7719 7.2042 0.5303 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9233 8.5298 -0.1463 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2364 7.3005 2.0724 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9026 10.7601 3.2701 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1621 7.8489 3.8580 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4995 8.8470 4.6245 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0306 10.3358 5.5896 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9370 8.8763 5.6329 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5292 9.7967 4.1547 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5562 11.3143 4.1867 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3438 5.3004 0.8428 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1996 3.3108 -0.4479 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3949 4.4686 -1.8847 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6182 2.0037 -2.2195 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5077 2.6958 -2.3941 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6379 -0.0465 -1.3157 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2438 0.5064 -1.7410 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7873 1.9959 0.5187 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8784 0.5395 0.7072 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8265 2.0349 -0.3914 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3532 0.2153 -3.6539 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4425 0.0352 -5.9651 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2706 -1.0145 -7.1683 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9011 0.5228 -6.3932 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0390 -1.7712 -6.0480 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1912 -1.3966 -3.1659 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8495 3.4131 5.2621 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7289 1.6011 7.3383 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7504 3.2634 7.9228 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4307 2.5251 9.6787 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0322 1.1797 10.3561 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0778 1.5464 11.3055 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7604 -0.7155 13.0935 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3244 0.9845 13.2432 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1311 -0.0672 12.5287 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5900 0.3909 9.9975 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9604 -1.2520 10.5333 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0986 -0.2974 11.5090 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0868 0.8546 12.4254 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8165 -0.9505 12.6696 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4047 -0.7221 8.9141 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5849 -3.6301 10.8731 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1858 -3.9730 8.2798 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8468 -4.3728 9.9661 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3624 -5.1644 9.3465 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1391 -2.1467 8.2809 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3760 -2.9331 7.3612 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9993 -1.3724 8.6513 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2323 -0.8056 8.7102 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9753 -1.7077 10.0747 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6534 -4.1147 9.8325 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1316 -4.7488 9.2801 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1343 -7.1808 9.0459 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4297 -7.6618 10.4849 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7532 -5.9496 10.7512 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2690 -6.4335 9.8022 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7194 -7.5537 7.9767 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7407 -5.3466 7.8037 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4741 -4.4904 5.4594 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9009 -6.6433 6.7227 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1300 -7.5892 5.4337 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4878 -7.8093 5.4214 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8168 -6.1538 2.9550 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9692 -7.5063 3.1697 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2283 -7.8718 3.2408 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9865 -5.5013 6.3199 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0485 -6.1116 4.9581 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7983 -4.8972 4.6112 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4397 -6.3244 3.2930 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2470 -0.4081 -4.4650 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0267 2.5283 -4.1468 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9719 2.5917 -6.6598 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4406 1.8774 -5.9753 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2691 -0.4544 -6.5195 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9543 0.5571 -7.1934 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4346 1.6433 -8.7899 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8536 0.6638 -8.0962 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8283 -1.4081 -8.7012 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9949 -0.4076 -10.1260 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6847 0.2508 -9.9430 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8593 -1.4037 -10.0952 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5948 -0.1490 -4.7956 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6371 0.7570 -3.8295 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0786 2.8657 -5.8761 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0304 3.0324 -4.0813 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8615 4.7311 -4.2423 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9597 4.8601 -5.7819 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7964 -0.4368 -5.1027 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4395 -0.0256 -8.0457 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5931 -2.2965 -7.5970 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1014 -2.6153 -6.7176 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4984 -2.2479 -8.5692 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2809 -3.4745 -9.0183 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4165 -0.5131 -9.8961 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7048 -1.9708 -10.8550 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9439 -1.2248 -9.7067 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4342 -2.6244 -10.8197 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6537 -0.2314 -11.6175 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2777 0.0548 -11.4311 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6521 -1.6254 -5.3580 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7508 0.2630 -6.3519 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0979 -1.9565 -7.2754 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3550 -2.8375 -4.6331 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0158 -3.4628 -5.1108 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5276 -3.8100 -6.1117 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3867 -2.0224 -6.9499 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3076 -1.6798 -5.2024 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9577 -0.3776 -6.4720 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6158 0.3860 -4.2370 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 9 11 1 0 11 12 1 0 12 13 2 0 12 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 2 3 19 21 1 0 14 22 1 0 22 23 1 0 23 24 2 0 23 25 1 0 25 26 1 0 26 27 1 0 27 28 2 0 28 29 1 0 29 30 2 0 30 31 1 0 30 32 1 0 32 33 2 0 25 34 1 0 34 35 1 0 35 36 2 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 43 44 1 0 44 45 2 0 44 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 54 56 1 0 56 57 1 0 53 58 1 0 58 59 1 0 59 60 2 0 59 61 1 0 61 62 1 0 62 63 1 0 63 64 2 0 64 65 1 0 65 66 2 0 66 67 1 0 66 68 1 0 68 69 2 0 61 70 1 0 70 71 1 0 71 72 2 0 71 73 1 0 73 74 1 0 74 75 1 0 74 76 1 0 73 77 1 0 77 78 1 0 78 79 2 0 78 80 1 0 80 81 1 0 81 82 1 0 82 83 1 0 83 84 1 0 84 85 1 0 85 86 1 0 86 87 1 0 87 88 2 0 87 89 1 0 89 90 1 0 90 91 1 0 89 92 1 0 92 93 1 0 93 94 2 0 93 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 1 0 102103 2 0 102104 1 0 104105 1 0 105106 1 0 106107 1 0 107108 1 0 108109 1 0 109110 2 0 100111 1 0 111112 2 0 111113 1 0 113114 1 0 114115 1 0 115116 2 0 115117 1 0 117118 1 0 118119 1 0 119120 1 0 120121 1 0 121122 2 0 121123 1 0 118124 1 0 124125 2 0 124126 1 0 126127 1 0 127128 1 0 128129 1 0 127130 1 0 130131 2 0 130132 1 0 95133 1 0 133134 1 0 134135 2 0 134136 1 0 136137 1 0 137138 1 0 138139 2 0 138140 1 0 140141 1 0 141142 1 0 141143 1 0 143144 1 0 140145 1 0 145146 1 0 146147 2 0 146148 1 0 148149 1 0 148150 1 0 150151 1 0 151152 2 0 151153 1 0 153154 1 0 153155 1 0 155156 1 0 156157 2 0 156158 1 0 158159 1 0 159160 1 0 159161 1 0 158162 1 0 162163 1 0 163164 2 0 163165 1 0 165166 1 0 166167 1 0 167168 1 0 167169 1 0 165170 1 0 170171 1 0 171172 2 0 85173 1 0 173174 2 0 173175 1 0 175176 1 0 176177 1 0 177178 1 0 178179 1 0 179180 1 0 180181 1 0 176182 1 0 182183 2 0 182184 1 0 184185 1 0 185186 1 0 186187 1 0 187188 1 0 187189 2 0 185190 1 0 190191 2 0 190192 1 0 192193 1 0 193194 1 0 194195 1 0 195196 1 0 196197 1 0 197198 1 0 193199 1 0 199200 2 0 199201 1 0 201202 1 0 202203 1 0 203204 1 0 203205 1 0 202206 1 0 206207 2 0 206208 1 0 109 5 1 0 33 27 1 0 208 37 1 0 171 42 1 0 50 46 1 0 69 63 1 0 132 80 1 0 108104 1 0 1209 1 0 1210 1 0 1211 1 0 2212 1 0 2213 1 0 3214 1 6 4215 1 0 4216 1 0 4217 1 0 5218 1 6 6219 1 0 6220 1 0 9221 1 1 10222 1 0 10223 1 0 10224 1 0 11225 1 0 14226 1 6 15227 1 0 15228 1 0 16229 1 0 16230 1 0 17231 1 0 17232 1 0 18233 1 0 20234 1 0 21235 1 0 21236 1 0 22237 1 0 25238 1 6 26239 1 0 26240 1 0 28241 1 0 29242 1 0 31243 1 0 32244 1 0 33245 1 0 34246 1 0 37247 1 1 38248 1 0 38249 1 0 41250 1 0 41251 1 0 42252 1 1 43253 1 0 46254 1 6 47255 1 0 47256 1 0 48257 1 0 48258 1 0 49259 1 0 49260 1 0 53261 1 6 54262 1 6 55263 1 0 55264 1 0 55265 1 0 56266 1 0 56267 1 0 57268 1 0 57269 1 0 57270 1 0 58271 1 0 61272 1 1 62273 1 0 62274 1 0 64275 1 0 65276 1 0 67277 1 0 68278 1 0 69279 1 0 70280 1 0 73281 1 6 74282 1 0 75283 1 0 75284 1 0 75285 1 0 76286 1 0 76287 1 0 76288 1 0 77289 1 0 80290 1 6 81291 1 0 81292 1 0 84293 1 0 84294 1 0 85295 1 1 86296 1 0 89297 1 1 90298 1 0 90299 1 0 91300 1 0 92301 1 0 95302 1 1 96303 1 0 96304 1 0 99305 1 0 99306 1 0 100307 1 6 101308 1 0 104309 1 1 105310 1 0 105311 1 0 106312 1 0 106313 1 0 107314 1 0 107315 1 0 113316 1 0 114317 1 0 114318 1 0 117319 1 0 118320 1 6 119321 1 0 119322 1 0 120323 1 0 120324 1 0 123325 1 0 126326 1 0 127327 1 6 128328 1 0 128329 1 0 129330 1 0 132331 1 0 133332 1 0 136333 1 0 136334 1 0 137335 1 0 140336 1 1 141337 1 1 142338 1 0 142339 1 0 142340 1 0 143341 1 0 143342 1 0 144343 1 0 144344 1 0 144345 1 0 145346 1 0 148347 1 1 149348 1 0 149349 1 0 149350 1 0 150351 1 0 153352 1 6 154353 1 0 154354 1 0 154355 1 0 155356 1 0 158357 1 1 159358 1 1 160359 1 0 160360 1 0 160361 1 0 161362 1 0 162363 1 0 165364 1 1 166365 1 0 166366 1 0 167367 1 0 168368 1 0 168369 1 0 168370 1 0 169371 1 0 169372 1 0 169373 1 0 170374 1 0 175375 1 0 176376 1 1 177377 1 0 177378 1 0 178379 1 0 178380 1 0 179381 1 0 179382 1 0 180383 1 0 180384 1 0 181385 1 0 181386 1 0 184387 1 0 185388 1 1 186389 1 0 186390 1 0 188391 1 0 188392 1 0 192393 1 0 193394 1 6 194395 1 0 194396 1 0 195397 1 0 195398 1 0 196399 1 0 196400 1 0 197401 1 0 197402 1 0 198403 1 0 198404 1 0 201405 1 0 202406 1 6 203407 1 0 204408 1 0 204409 1 0 204410 1 0 205411 1 0 205412 1 0 205413 1 0 208414 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 NPC610817 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	27806
0.1-0.2	21283
0.2-0.3	587
0.3-0.4	115
0.4-0.5	27
0.5-0.6	11
0.6-0.7	12
0.7-0.8	0
0.8-0.85	2
0.85-0.9	3
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Natural Product ID
0.8667	High Similarity	NPC477631
0.8611	High Similarity	NPC600735
0.8609	High Similarity	NPC477638
0.8052	Intermediate Similarity	NPC477639
0.8039	Intermediate Similarity	NPC609634
0.7834	Intermediate Similarity	NPC610535
0.7683	Intermediate Similarity	NPC477630
0.7561	Intermediate Similarity	NPC600998
0.7561	Intermediate Similarity	NPC611186
0.7516	Intermediate Similarity	NPC604370
0.7419	Intermediate Similarity	NPC603072
0.729	Intermediate Similarity	NPC610870
0.7284	Intermediate Similarity	NPC477636
0.7179	Intermediate Similarity	NPC477637
0.7178	Intermediate Similarity	NPC609988
0.7083	Intermediate Similarity	NPC610649
0.7025	Intermediate Similarity	NPC606505
0.6798	Remote Similarity	NPC610704
0.6768	Remote Similarity	NPC607485
0.6707	Remote Similarity	NPC608521
0.6647	Remote Similarity	NPC610952
0.6508	Remote Similarity	NPC605666
0.6283	Remote Similarity	NPC607866
0.6264	Remote Similarity	NPC601264
0.6067	Remote Similarity	NPC605177
0.6059	Remote Similarity	NPC600580
0.6059	Remote Similarity	NPC605764
0.6059	Remote Similarity	NPC605765
0.6034	Remote Similarity	NPC611013
0.5909	Remote Similarity	NPC607892
0.5843	Remote Similarity	NPC600008
0.5843	Remote Similarity	NPC600634
0.5843	Remote Similarity	NPC603103
0.5843	Remote Similarity	NPC604252
0.5838	Remote Similarity	NPC611556
0.5269	Remote Similarity	NPC607277
0.5146	Remote Similarity	NPC603135
0.511	Remote Similarity	NPC601582
0.511	Remote Similarity	NPC603992
0.511	Remote Similarity	NPC610984

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC610817 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.5 or Top200).

range	Tanimoto Coefficient
0-0.1	5385
0.1-0.2	3736
0.2-0.3	29
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