NPASS Compound

Natural Product: NPC485115

Natural Product ID	NPC485115
Common Name ? The InCHIKey will be temporarily assigned as the "Common Name" if no IUPAC name or alternative short name is available.	BCYJBUHPQWOPTH-QJUFSFBYSA-N
IUPAC Name	n.a.
Synonyms
Synthetic Gene Cluster	n.a.
ChEMBL Identifier	n.a.
PubChem CID	49799160
Chemical Classification	CHEMONTID:0000000 [Organic compounds] [CHEMONTID:0003297] Organic Polymers [CHEMONTID:0003298] Polypeptides

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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-5.0137 -5.4559 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0303 -5.3584 -7.9425 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6784 -6.6570 -6.9191 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3467 -4.5457 -8.3844 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0402 -5.8421 -7.3891 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8703 -7.1730 -9.1247 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1000 -5.9470 -10.0500 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3678 -4.4413 -2.2520 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2350 -2.0878 -3.9319 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7139 -4.1193 -2.1747 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4942 -3.4847 -3.6598 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9901 -2.3779 -2.2777 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7594 -3.6013 -5.5552 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2136 -5.0865 -4.5645 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4754 -4.0030 -5.1593 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2175 -2.9129 1.6330 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9048 -5.2055 1.5574 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1965 -5.2072 -0.1723 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7717 -5.4019 3.8972 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2601 -6.1847 3.3165 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0374 -7.3828 1.5685 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2368 -9.7484 3.7435 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4155 -4.7175 -0.1359 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9252 -4.5032 1.6092 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3947 -5.0068 2.4848 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3905 -7.0447 3.0248 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9903 -6.4025 2.3492 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0311 -8.2775 1.0874 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7786 -8.0217 0.8327 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7233 -7.7638 -1.2943 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6622 -9.1020 -1.1102 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9176 -9.5997 -2.7533 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5327 -10.1858 -3.7083 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8062 -10.8826 -2.0499 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3268 -8.2735 -4.0872 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3019 -7.7355 -2.6899 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9958 -9.4471 -3.4769 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3568 -10.3996 -4.1277 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0192 -10.3439 -2.3077 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7207 -6.3569 -2.6736 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4423 -7.8196 -3.5412 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0014 -8.6919 -3.0406 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2249 -9.2612 -5.0849 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3053 -10.3272 -7.2457 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4177 -10.3832 -8.6355 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4059 -9.3398 -7.7161 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4278 -8.2567 -5.5400 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3775 -4.3024 -4.0092 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1390 -6.0893 -5.3419 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9661 -4.5823 -6.7207 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0670 -5.0940 -4.9895 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3718 -3.4730 -5.3903 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7013 -5.8014 -7.3501 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8016 -4.4146 -7.8850 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4321 -6.0707 -7.7092 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4014 -2.8849 -2.9675 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4622 -5.0750 -6.9330 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8667 -6.7943 -5.6779 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8938 -7.8680 -0.2062 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3602 -1.2444 1.8485 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9858 -2.5464 -0.9145 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0253 -3.4100 0.6131 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7184 -2.9697 2.2221 H 0 0 0 0 0 0 0 0 0 0 0 0 15.0019 -2.3458 2.6336 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1215 -0.2122 -0.9884 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7827 -0.8388 -1.4548 H 0 0 0 0 0 0 0 0 0 0 0 0 17.0444 -0.2480 0.5753 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3728 2.7409 1.3458 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4363 1.9397 -1.6103 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7429 1.8722 -0.3987 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5914 4.3192 -0.0906 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2439 4.3999 -1.3202 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3969 4.8863 -2.4484 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7495 3.2650 -2.9859 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4683 2.7837 -0.7077 H 0 0 0 0 0 0 0 0 0 0 0 0 15.9915 2.7838 -4.5401 H 0 0 0 0 0 0 0 0 0 0 0 0 17.5733 2.9081 -2.5659 H 0 0 0 0 0 0 0 0 0 0 0 0 16.8061 2.0103 -1.1842 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9911 5.5605 2.2728 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2079 7.5599 0.9097 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8959 6.5979 -0.4219 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0258 7.3417 0.8637 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1007 6.5978 0.3957 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6356 6.2275 -1.2557 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9578 10.2804 1.1786 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2745 12.2854 0.8315 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6980 10.4068 2.5758 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1717 10.0229 1.6009 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9459 11.6681 2.2465 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5668 10.8285 -0.5172 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1587 12.5341 -0.3646 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2363 11.5609 -1.5185 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7772 11.7908 1.5478 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1424 13.8181 -0.0419 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6805 14.2867 1.5081 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6548 13.7145 -0.2569 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9058 15.2218 0.2243 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2603 13.5927 2.3248 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0761 15.1207 1.9558 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0508 13.1392 3.0263 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5947 13.4690 4.1361 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6149 14.7773 3.5535 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7877 12.0680 -0.5654 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0253 13.3369 0.3714 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4663 12.5288 1.0194 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3030 13.1778 2.2116 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4037 10.5776 2.2671 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1009 11.1638 3.3024 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9036 9.4827 1.9957 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4935 9.5878 -1.7511 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4279 11.3776 -2.8075 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1552 9.4170 -2.4682 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6390 4.6870 0.9170 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9967 3.4527 -1.0380 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6269 0.5489 -1.8227 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6665 -3.3662 2.5964 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8158 -0.3474 -1.4108 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9746 -5.9260 -2.7810 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6888 -0.0930 -4.1906 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3224 -0.6145 -3.0682 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3229 2.2358 -4.1320 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3286 1.8400 0.6154 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0465 4.1671 -0.3430 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0417 2.8483 -1.5427 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3327 4.6253 -1.5973 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3937 2.7048 2.0736 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4052 -0.2859 1.2478 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0901 1.2659 -7.4261 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8868 4.4278 -6.9138 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8455 6.9614 -1.6167 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4802 9.9195 -1.8116 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6123 1.5192 5.1712 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2146 2.7513 7.3064 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9164 -1.4179 10.8418 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9620 -1.9206 8.5806 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5043 -7.3408 8.5398 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -5.3162 7.3809 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 2 3 7 8 1 0 8 9 1 0 9 10 1 0 8 11 1 0 11 12 2 3 12 13 1 0 13 14 1 0 14 15 1 0 13 16 1 0 16 17 2 3 17 18 1 0 18 19 1 0 19 20 1 0 19 21 1 0 18 22 1 0 22 23 2 3 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 26 28 1 0 24 29 1 0 29 30 2 3 30 31 1 0 31 32 1 0 32 33 2 3 33 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 38 39 1 0 39 40 1 0 40 41 2 3 41 42 1 0 42 43 1 0 43 44 2 3 44 45 1 0 45 46 1 0 46 47 1 0 47 48 1 0 48 49 2 0 48 50 1 0 45 51 1 0 51 52 2 3 52 53 1 0 53 54 1 0 54 55 1 0 53 56 1 0 56 57 2 3 57 58 1 0 58 59 1 0 59 60 1 0 60 61 1 0 61 62 1 0 62 63 1 0 63 64 1 0 64 65 2 3 65 66 1 0 66 67 1 0 67 68 1 0 68 69 1 0 69 70 1 0 70 71 1 0 66 72 1 0 72 73 2 3 73 74 1 0 74 75 1 0 75 76 1 0 76 77 2 3 76 78 1 0 74 79 1 0 79 80 2 3 80 81 1 0 81 82 1 0 82 83 1 0 83 84 1 0 84 85 1 0 85 86 1 0 81 87 1 0 87 88 2 3 88 89 1 0 89 90 1 0 90 91 1 0 90 92 1 0 89 93 1 0 93 94 2 3 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 3 101103 1 0 100104 1 0 104105 2 3 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 114116 1 0 116117 1 0 113118 1 0 118119 2 3 119120 1 0 120121 1 0 121122 1 0 122123 2 0 123124 1 0 124125 2 0 125126 1 0 126127 2 0 120128 1 0 128129 2 3 129130 1 0 130131 1 0 131132 1 0 131133 1 0 130134 1 0 134135 2 3 135136 1 0 129137 1 0 119138 1 0 105139 1 0 95140 1 0 140141 2 3 141142 1 0 142143 1 0 143144 1 0 144145 2 0 145146 1 0 146147 2 0 147148 1 0 148149 2 0 147150 1 0 142151 1 0 151152 2 3 152153 1 0 153154 1 0 154155 1 0 155156 1 0 156157 1 0 157158 1 0 158159 2 3 158160 1 0 153161 1 0 161162 2 3 162163 1 0 163164 1 0 164165 1 0 165166 2 0 165167 1 0 163168 1 0 168169 2 3 169170 1 0 170171 1 0 171172 2 3 172173 1 0 173174 1 0 174175 1 0 174176 1 0 173177 1 0 177178 2 3 178179 1 0 179180 1 0 180181 1 0 180182 1 0 182183 1 0 179184 1 0 184185 2 0 184186 1 0 186187 1 0 187188 1 0 188189 1 0 189190 1 0 190191 1 0 191192 2 3 191193 1 0 177194 1 0 171195 1 0 168196 1 0 161197 1 0 151198 1 0 140199 1 0 93200 1 0 87201 1 0 79202 1 0 72203 1 0 64204 1 0 63205 1 0 205206 2 3 206207 1 0 207208 1 0 208209 1 0 207210 1 0 210211 2 3 211212 1 0 206213 1 0 56214 1 0 51215 1 0 43216 1 0 40217 1 0 32218 1 0 29219 1 0 22220 1 0 16221 1 0 11222 1 0 6223 1 0 102 5 1 0 110106 1 0 127122 1 0 149144 1 0 190186 1 0 211 34 1 0 192 39 1 0 135 58 1 0 1224 1 0 1225 1 0 1226 1 0 2227 1 0 2228 1 0 3229 1 1 4230 1 0 4231 1 0 4232 1 0 5233 1 6 8234 1 1 9235 1 0 9236 1 0 10237 1 0 13238 1 6 14239 1 0 14240 1 0 15241 1 0 18242 1 1 19243 1 0 20244 1 0 20245 1 0 20246 1 0 21247 1 0 21248 1 0 21249 1 0 24250 1 6 25251 1 0 25252 1 0 26253 1 0 27254 1 0 27255 1 0 27256 1 0 28257 1 0 28258 1 0 28259 1 0 31260 1 0 31261 1 0 34262 1 1 35263 1 0 35264 1 0 38265 1 0 38266 1 0 39267 1 6 42268 1 0 42269 1 0 45270 1 1 46271 1 0 46272 1 0 47273 1 0 47274 1 0 50275 1 0 53276 1 1 54277 1 0 54278 1 0 55279 1 0 58280 1 6 59281 1 0 59282 1 0 62283 1 0 62284 1 0 63285 1 1 66286 1 6 67287 1 0 67288 1 0 68289 1 0 68290 1 0 69291 1 0 69292 1 0 70293 1 0 70294 1 0 71295 1 0 71296 1 0 74297 1 6 75298 1 0 75299 1 0 77300 1 0 78301 1 0 81302 1 1 82303 1 0 82304 1 0 83305 1 0 83306 1 0 84307 1 0 84308 1 0 85309 1 0 85310 1 0 86311 1 0 86312 1 0 89313 1 1 90314 1 0 91315 1 0 91316 1 0 91317 1 0 92318 1 0 92319 1 0 92320 1 0 95321 1 1 96322 1 0 96323 1 0 99324 1 0 99325 1 0 100326 1 6 103327 1 0 106328 1 6 107329 1 0 107330 1 0 108331 1 0 108332 1 0 109333 1 0 109334 1 0 113335 1 1 114336 1 1 115337 1 0 115338 1 0 115339 1 0 116340 1 0 116341 1 0 117342 1 0 117343 1 0 117344 1 0 120345 1 1 121346 1 0 121347 1 0 123348 1 0 124349 1 0 125350 1 0 126351 1 0 127352 1 0 130353 1 1 131354 1 0 132355 1 0 132356 1 0 132357 1 0 133358 1 0 133359 1 0 133360 1 0 136361 1 0 137362 1 0 138363 1 0 139364 1 0 142365 1 1 143366 1 0 143367 1 0 145368 1 0 146369 1 0 148370 1 0 149371 1 0 150372 1 0 153373 1 1 154374 1 0 154375 1 0 155376 1 0 155377 1 0 156378 1 0 156379 1 0 157380 1 0 159381 1 0 160382 1 0 160383 1 0 163384 1 1 164385 1 0 164386 1 0 167387 1 0 170388 1 0 170389 1 0 173390 1 1 174391 1 0 175392 1 0 175393 1 0 175394 1 0 176395 1 0 176396 1 0 176397 1 0 179398 1 1 180399 1 6 181400 1 0 181401 1 0 181402 1 0 182403 1 0 182404 1 0 183405 1 0 183406 1 0 183407 1 0 187408 1 0 187409 1 0 188410 1 0 188411 1 0 189412 1 0 189413 1 0 190414 1 1 193415 1 0 194416 1 0 195417 1 0 196418 1 0 197419 1 0 198420 1 0 199421 1 0 200422 1 0 201423 1 0 202424 1 0 203425 1 0 204426 1 0 207427 1 1 208428 1 0 208429 1 0 209430 1 0 212431 1 0 213432 1 0 214433 1 0 215434 1 0 216435 1 0 217436 1 0 218437 1 0 219438 1 0 220439 1 0 221440 1 0 222441 1 0 223442 1 0 M END

Standard InCHIKey	BCYJBUHPQWOPTH-QJUFSFBYSA-N
Standard InCHI	InChI=1S/C139H219N37O41S6/c1-17-71(14)108-136(215)162-88(58-179)121(200)160-89(59-180)124(203)170-105(68(8)9)132(211)157-81(48-66(4)5)111(190)146-54-100(184)150-91-61-219-218-60-90-113(192)148-53-99(183)149-80(41-42-102(186)187)116(195)159-86(56-177)122(201)164-94-64-222-220-62-92(163-123(202)87(57-178)161-125(91)204)126(205)153-77(32-23-25-43-140)114(193)155-84(51-98(142)182)119(198)151-78(33-24-26-44-141)117(196)169-107(70(12)13)134(213)167-93(63-221-223-65-95(129(208)172-108)166-131(210)97-36-29-46-175(97)137(216)109(72(15)18-2)173-120(199)83(49-74-30-21-20-22-31-74)158-133(212)106(69(10)11)171-128(94)207)127(206)154-82(50-75-37-39-76(181)40-38-75)118(197)152-79(34-27-45-145-139(143)144)115(194)156-85(52-103(188)189)112(191)147-55-101(185)168-104(67(6)7)135(214)174-110(73(16)19-3)138(217)176-47-28-35-96(176)130(209)165-90/h20-22,30-31,37-40,66-73,77-97,104-110,177-181H,17-19,23-29,32-36,41-65,140-141H2,1-16H3,(H2,142,182)(H,146,190)(H,147,191)(H,148,192)(H,149,183)(H,150,184)(H,151,198)(H,152,197)(H,153,205)(H,154,206)(H,155,193)(H,156,194)(H,157,211)(H,158,212)(H,159,195)(H,160,200)(H,161,204)(H,162,215)(H,163,202)(H,164,201)(H,165,209)(H,166,210)(H,167,213)(H,168,185)(H,169,196)(H,170,203)(H,171,207)(H,172,208)(H,173,199)(H,174,214)(H,186,187)(H,188,189)(H4,143,144,145)/t71-,72+,73-,77-,78+,79+,80+,81+,82+,83+,84+,85+,86+,87+,88+,89+,90+,91+,92+,93+,94+,95+,96+,97+,104+,105+,106+,107+,108+,109+,110+/m1/s1
SMILES	CC[C@@H](C)[C@H]1C(=N[C@@H](CO)C(=N[C@@H](CO)C(=N[C@@H](C(C)C)C(=N[C@@H](CC(C)C)C(=NCC(=N[C@H]2CSSC[C@H]3C(=NCC(=N[C@@H](CCC(=O)O)C(=N[C@@H](CO)C(=N[C@H]4CSSC[C@@H](C(=N[C@H](CCCCN)C(=N[C@@H](CC(=N)O)C(=N[C@@H](CCCCN)C(=N[C@@H](C(C)C)C(=N[C@@H](CSSC[C@@H](C(=N1)O)N=C([C@@H]1CCCN1C(=O)[C@H]([C@@H](C)CC)N=C([C@H](Cc1ccccc1)N=C([C@H](C(C)C)N=C4O)O)O)O)C(=N[C@@H](Cc1ccc(cc1)O)C(=N[C@@H](CCCNC(=N)N)C(=N[C@@H](CC(=O)O)C(=NCC(=N[C@@H](C(C)C)C(=N[C@@H]([C@H](C)CC)C(=O)N1CCC[C@H]1C(=N3)O)O)O)O)O)O)O)O)O)O)O)O)N=C([C@H](CO)N=C2O)O)O)O)O)O)O)O)O)O)O)O

Calculated Properties

Physi-Chem Properties

Molecular Weight:	3254.45	Volume:	3114.486 ? Van der Waals volume.
Dense:	1.045	LogP:	-8.072 ? The logarithm of the n-octanol/water distribution coefficients.
logD7.4:	-3.986 ? The logarithm of the n-octanol/water distribution coefficient at pH=7.4.	LogS:	-3.699 ? The logarithm of aqueous solubility value.
Rotatable Bonds:	40.0	Rigid Bonds:	134.0
TPSA:	1319.5 ? Topological Polar Surface Area.	H-Bond Acceptor:	78.0
H-Bond Donor:	46.0	Rings:	9.0
Heavy Atoms:	84.0

MedChem Properties

QED Drug-Likeness Score:	0.01	GASA:	1.0 ? GASA represents the probability of being difficult to synthesize, ranging from 0 to 1.
Synthetic Accessibility Score:	9.962	Fsp³:	0.662
MCE-18:	337.229 ? MCE-18 stands for medicinal chemistry evolution.MCE-18≥45 is considered a suitable value.	Lipinski Rule-of-5:	Accepted
Pfizer Rule:	Rejected	GSK Rule:	Accepted
Golden Triangle Rule:	Accepted	BMS Rule:	1
Chelating Alert:	0	PAINS Alert:	0
Colloidal aggregators:	0.333	Fluc inhibitor:	0.343 ? The fluc inhibitor value is the probability of being fLuc inhibitors, within the range of 0 to 1.
Blue fluorescence:	0.322 ? The blue fluorescence value is the probability of being blue fluorescence, within the range of 0 to 1	Green fluorescence:	0.334 ? The green fluorescence value is the probability of being green fluorescence, within the range of 0 to 1
Reactive compounds:	0.815	Promiscuous compounds:	0.149

ADMET Properties (ADMETlab3.0)

ADMET: Absorption

Caco-2 Permeability:	-6.095	MDCK Permeability:	-5.58
Pgp-inhibitor:	0.0	Pgp-substrate:	1.0
PAMPA:	1.0 ? The experimental data for Peff was logarithmically transformed (logPeff). Molecules with log Peff values below 2.0 were classified as low-permeability (Category 0), while those with log Peff values exceeding 2.5 were classified as high-permeability (Category 1).	Human Intestinal Absorption (HIA):	1.0
20% Bioavailability (F20%):	1.0	30% Bioavailability (F30%):	1.0
50% Bioavailability (F50%):	1.0

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.0	MRP1:	0.392
Plasma Protein Binding (PPB):	-7.922%	Volume Distribution (VD):	-0.758
Fu:	153.052% ? The fraction unbound in plasms.	OATP1B1 inhibitor:	1.0
OATP1B3 inhibitor:	1.0	BCRP inhibitor:	0.0
BSEP inhibitor:	0.004

ADMET: Metabolism

CYP1A2-inhibitor:	0.0	CYP1A2-substrate:	0.0
CYP2C19-inhibitor:	0.997	CYP2C19-substrate:	0.0
CYP2C9-inhibitor:	0.001	CYP2C9-substrate:	0.0
CYP2D6-inhibitor:	0.0	CYP2D6-substrate:	0.0
CYP3A4-inhibitor:	1.0	CYP3A4-substrate:	0.0
CYP2B6-substrate:	0.0	CYP2C8-inhibitor:	0.0
HLM stability:	0.0 ? Human liver microsomal (HLM) stability. Category 0: stable+ (HLM > 30 min); Category 1: unstable- (HLM ≤ 30 min). The output value is the probability of human liver microsomal instability, where a value closer to 1 indicates a higher likelihood of instability.

ADMET: Excretion

Clearance (CL):

-4.649

Half-life (T1/2):

11.472

ADMET: Toxicity

hERG Blockers:	0.0	hERG Blockers (10um):	0.0
Human Hepatotoxicity (H-HT):	1.0	Drug-induced Liver Injury (DILI):	1.0
AMES Toxicity:	0.0	Rat Oral Acute Toxicity:	0.987
Maximum Recommended Daily Dose:	0.0	Skin Sensitization:	1.0
Carcinogencity:	0.946	Eye Corrosion:	0.0
Eye Irritation:	0.0	Respiratory Toxicity:	0.007
Drug-induced Neurotoxicity:	0.0	Ototoxicity:	1.0
Hematotoxicity:	1.0	Drug-induced Nephrotoxicity:	1.0
Genotoxicity:	1.0	RPMI-8226 Immunitoxicity:	0.0
A549 Cytotoxicity:	0.0	Hek293 Cytotoxicity:	0.0
BCF:	-0.497 ? Bioconcentration factors are used for considering secondary poisoning potential and assessing risks to human health via the food chain. The unit is -log10[(mg/L)/(1000*MW)].	IGC50:	3.296 ? 48 hour Tetrahymena pyriformis IGC50. The unit of IGC50 is -log10[(mg/L)/(1000*MW)].
LC50DM:	5.786 ? 48 hour Daphnia magna LC50. The unit of LC50DM is -log10[(mg/L)/(1000*MW)].	LC50FM:	4.178 ? 96 hour fathead minnow LC50. The unit of LC50FM is -log10[(mg/L)/(1000*MW)].

Species Source

Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Isolation Part	Collection Location	Collection Time	Reference
NPO40505	Psychotria leptothyrsa	Species	Rubiaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[20575512]
NPO40505	Psychotria leptothyrsa	Species	Rubiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]

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	1

Activity Type	# Activity
Cell line	1

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
NPT5192	Cell line	U-937/GTB	Homo sapiens	IC50	=	3500.0	nM	PMID[20575512]

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 NPC485115 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	25704
0.1-0.2	23074
0.2-0.3	661
0.3-0.4	259
0.4-0.5	88
0.5-0.6	32
0.6-0.7	19
0.7-0.8	0
0.8-0.85	5
0.85-0.9	4
0.9-0.95	1
0.95-1	0

Similarity Score	Similarity Level	Natural Product ID
0.9301	High Similarity	NPC486507
0.8919	High Similarity	NPC484365
0.8733	High Similarity	NPC484964
0.8716	High Similarity	NPC477632
0.8716	High Similarity	NPC486505
0.84	Intermediate Similarity	NPC484963
0.8333	Intermediate Similarity	NPC485114
0.8105	Intermediate Similarity	NPC485246
0.8052	Intermediate Similarity	NPC484078
0.8013	Intermediate Similarity	NPC485243
0.7935	Intermediate Similarity	NPC485245
0.7636	Intermediate Similarity	NPC486506
0.7636	Intermediate Similarity	NPC485247
0.7636	Intermediate Similarity	NPC486514
0.7622	Intermediate Similarity	NPC477635
0.7301	Intermediate Similarity	NPC489217
0.7099	Intermediate Similarity	NPC482981
0.7086	Intermediate Similarity	NPC329843
0.7066	Intermediate Similarity	NPC484363
0.6914	Remote Similarity	NPC489215
0.6889	Remote Similarity	NPC486517
0.6882	Remote Similarity	NPC484362
0.6839	Remote Similarity	NPC480595
0.6836	Remote Similarity	NPC477634
0.6818	Remote Similarity	NPC485116
0.678	Remote Similarity	NPC477633
0.6761	Remote Similarity	NPC489216
0.6559	Remote Similarity	NPC479082
0.6497	Remote Similarity	NPC480440
0.6452	Remote Similarity	NPC479083
0.6424	Remote Similarity	NPC481408
0.642	Remote Similarity	NPC486515
0.6347	Remote Similarity	NPC486513
0.6292	Remote Similarity	NPC484965
0.6223	Remote Similarity	NPC489512
0.6173	Remote Similarity	NPC479131
0.6051	Remote Similarity	NPC480596
0.6047	Remote Similarity	NPC484364
0.5917	Remote Similarity	NPC481409
0.5914	Remote Similarity	NPC485244
0.5882	Remote Similarity	NPC489549
0.5849	Remote Similarity	NPC484875
0.5833	Remote Similarity	NPC485242
0.5735	Remote Similarity	NPC480594
0.5691	Remote Similarity	NPC485125
0.5691	Remote Similarity	NPC479141
0.564	Remote Similarity	NPC479136
0.5616	Remote Similarity	NPC480533
0.56	Remote Similarity	NPC61004
0.5574	Remote Similarity	NPC486503
0.5526	Remote Similarity	NPC329855
0.5497	Remote Similarity	NPC479128
0.5491	Remote Similarity	NPC485113
0.547	Remote Similarity	NPC486508
0.5385	Remote Similarity	NPC484880
0.5368	Remote Similarity	NPC329847
0.5361	Remote Similarity	NPC484882
0.5345	Remote Similarity	NPC329295
0.5344	Remote Similarity	NPC489511
0.524	Remote Similarity	NPC479872
0.5235	Remote Similarity	NPC482856
0.5226	Remote Similarity	NPC484665
0.5217	Remote Similarity	NPC485124
0.5138	Remote Similarity	NPC479121
0.511	Remote Similarity	NPC320968
0.5094	Remote Similarity	NPC484348
0.5074	Remote Similarity	NPC486504
0.5062	Remote Similarity	NPC479140
0.5028	Remote Similarity	NPC479130
0.5028	Remote Similarity	NPC479129

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC485115 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.5 or Top200).

range	Tanimoto Coefficient
0-0.1	4034
0.1-0.2	4936
0.2-0.3	148
0.3-0.4	26
0.4-0.5	6
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