NPASS Compound

Natural Product: NPC484963

Natural Product ID	NPC484963
Common Name ? The InCHIKey will be temporarily assigned as the "Common Name" if no IUPAC name or alternative short name is available.	RNKAWWFVEDSCFB-ZWENIQIISA-N
IUPAC Name	n.a.
Synonyms
Synthetic Gene Cluster	n.a.
ChEMBL Identifier	n.a.
PubChem CID	n.a.
Chemical Classification	CHEMONTID:0000000 [Organic compounds] [CHEMONTID:0000264] Organic acids and derivatives [CHEMONTID:0000265] Carboxylic acids and derivatives [CHEMONTID:0000013] Amino acids, peptides, and analogues [CHEMONTID:0000348] Peptides [CHEMONTID:0004831] Oligopeptides

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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-9.1253 -1.8627 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8862 -9.9126 -2.9330 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1684 -9.1148 -4.6928 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8445 -12.5385 -2.4311 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6986 -11.0193 -5.5349 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3930 -11.9387 -4.1946 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0581 -8.9621 -2.8196 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7993 -9.9710 -0.9668 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3216 -7.8626 0.2045 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9285 -9.1569 1.2803 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0128 -7.7446 0.7705 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5312 -10.0524 -1.3871 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5931 -11.0529 -0.2874 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3655 -9.6159 0.4144 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8568 -4.3012 -2.8616 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1857 -5.4420 -1.6579 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5744 -5.3607 -3.3704 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3471 -3.9022 0.5712 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0307 -3.4408 0.7134 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8727 -1.3198 0.3276 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9250 0.6395 0.9128 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6832 2.6843 2.1643 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9302 0.4952 3.2927 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8574 1.6870 4.2655 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7769 0.5175 3.3019 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5059 3.1453 2.9821 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8967 3.9774 -2.0497 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.1523 3.2167 -1.5149 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.0889 4.3932 0.7546 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.8904 5.7969 -0.0923 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.6554 4.1857 -0.0610 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.9778 4.4609 -3.5099 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.5163 4.8391 -2.7523 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4361 6.9571 -2.1213 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.1625 7.0257 -2.7407 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.8052 6.6513 -3.8133 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9080 4.8117 -2.2378 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6348 5.5263 -3.8040 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1102 8.0846 -4.2609 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8098 7.6175 -4.7275 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4772 7.9867 -3.0265 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8317 6.1699 -5.4623 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1806 9.0647 -0.0221 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8550 7.2725 -0.7696 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1054 8.4676 0.6035 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0098 6.9339 0.5840 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0828 9.2740 -3.9211 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8575 6.8081 -3.0127 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4713 7.2506 0.5347 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8333 2.0394 -2.3843 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8217 -1.1872 1.5087 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3147 -3.6951 4.2383 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0376 -1.5539 4.3227 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7449 -2.6179 5.7915 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9297 0.1937 5.2269 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8586 -0.7521 6.8196 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6439 -0.6437 6.4229 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7746 -0.2006 4.7256 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9809 -3.6260 5.6448 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1244 -4.1262 8.1127 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9868 -4.7402 7.9945 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0921 -3.8358 9.2636 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6994 -2.9914 7.7924 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8434 -5.8488 6.2707 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0487 -5.8440 6.4482 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1406 -6.9948 8.1023 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1496 -5.9058 9.1152 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3813 -7.2651 8.2353 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2902 -2.2840 9.0753 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5942 -1.5382 9.5176 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0267 0.1631 9.6086 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6775 0.9497 11.3414 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8582 0.6831 13.6878 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0406 -1.5006 14.7600 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0402 -3.3937 13.5616 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8488 -3.1318 11.2826 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6952 -1.6398 8.1495 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5987 -0.8350 10.9373 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5540 -1.9194 10.3861 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5874 -3.4379 10.2087 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8964 -2.3857 8.7855 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4629 -3.5547 10.1524 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3628 -2.1628 10.7293 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6353 -2.8124 11.7463 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3080 -1.2072 6.2520 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2231 1.7448 10.0785 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9585 0.4469 5.9773 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1017 -0.5344 1.8073 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9753 -7.8942 -5.6844 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2132 -8.1026 -6.2196 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2990 -6.7056 -7.2799 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5196 -6.8220 -9.6057 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7743 -8.2404 -11.4194 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0218 -11.4445 -8.7577 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7640 -10.0662 -6.9233 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2844 -10.3548 -12.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1997 -5.6109 -8.3423 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5517 -4.0058 -9.4677 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1348 -5.7328 -9.7788 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2077 -5.1886 -12.3075 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4143 -1.4191 -8.2980 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0280 -2.1907 -9.7574 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2610 -2.6600 -6.4646 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1004 -1.2132 -7.1615 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9354 -0.2523 -8.1942 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7336 -3.1775 -8.5363 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8947 -3.2408 -9.9604 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8045 -2.1372 -11.0328 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6041 -1.4580 -9.9010 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5040 -1.5599 -8.9516 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4480 -0.7837 -10.2488 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0166 -2.5262 -10.3894 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9527 -0.7996 -4.8631 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9907 -2.2884 -4.9125 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9720 -0.8977 -2.6250 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7894 -2.2577 -2.5524 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2319 0.3965 -1.7531 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9524 -0.7493 -2.3940 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8509 1.1375 -3.8605 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8263 1.5065 -4.9547 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3326 -4.2653 -7.2465 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4127 -1.8407 -6.7005 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0229 -7.3605 -8.4268 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5772 -4.4539 -6.2070 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2969 -7.0247 -0.3134 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3631 -5.8043 -0.4342 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4765 -5.1227 -2.0173 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6777 -1.0922 1.3184 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1972 -1.6131 -0.2873 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2717 2.8969 -0.5840 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1956 4.5032 -0.8303 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5108 3.1481 0.3855 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4335 5.5716 1.3777 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1127 7.1740 -0.4407 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2223 3.7807 3.5274 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6229 0.1946 8.9281 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9427 -2.3770 5.2766 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9253 3.4488 2.5946 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6496 4.7974 -0.2206 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0970 6.9843 -0.8625 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3954 8.9488 -5.4684 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9568 9.4434 -1.8410 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 10 11 1 0 10 12 1 0 8 13 1 0 13 14 2 3 14 15 1 0 15 16 1 0 16 17 2 3 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 2 3 25 26 1 0 26 27 1 0 26 28 1 0 28 29 2 3 29 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 2 0 33 35 1 0 30 36 1 0 36 37 2 3 37 38 1 0 38 39 1 0 39 40 1 0 38 41 1 0 41 42 2 3 42 43 1 0 43 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 2 3 50 51 1 0 51 52 1 0 52 53 1 0 53 54 1 0 54 55 1 0 55 56 1 0 56 57 2 3 56 58 1 0 51 59 1 0 59 60 2 3 60 61 1 0 61 62 1 0 62 63 1 0 63 64 2 0 63 65 1 0 61 66 1 0 66 67 2 3 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 3 73 75 1 0 68 76 1 0 76 77 2 3 77 78 1 0 78 79 1 0 79 80 1 0 79 81 1 0 78 82 1 0 82 83 2 3 83 84 1 0 84 85 1 0 85 86 1 0 86 87 1 0 87 88 1 0 88 89 1 0 89 90 1 0 90 91 2 3 91 92 1 0 92 93 1 0 93 94 1 0 93 95 1 0 92 96 1 0 96 97 2 3 97 98 1 0 98 99 1 0 99100 1 0 99101 1 0 101102 1 0 98103 1 0 103104 2 3 104105 1 0 105106 1 0 106107 1 0 106108 1 0 105109 1 0 109110 2 3 110111 1 0 111112 1 0 111113 1 0 113114 2 3 113115 1 0 109116 1 0 103117 1 0 96118 1 0 90119 1 0 89120 1 0 120121 2 3 121122 1 0 122123 1 0 123124 1 0 124125 1 0 125126 1 0 126127 1 0 127128 2 0 127129 1 0 129130 1 0 130131 1 0 130132 1 0 132133 1 0 129134 1 0 134135 2 3 135136 1 0 136137 1 0 137138 1 0 138139 2 0 139140 1 0 140141 2 0 141142 1 0 142143 2 0 136144 1 0 144145 2 3 145146 1 0 146147 1 0 147148 1 0 147149 1 0 146150 1 0 150151 2 3 151152 1 0 145153 1 0 135154 1 0 121155 1 0 84156 1 0 156157 2 3 157158 1 0 158159 1 0 159160 1 0 160161 2 0 161162 1 0 162163 2 0 163164 1 0 164165 2 0 163166 1 0 158167 1 0 167168 2 3 168169 1 0 169170 1 0 170171 1 0 171172 2 0 171173 1 0 169174 1 0 174175 2 3 175176 1 0 176177 1 0 177178 2 3 178179 1 0 179180 1 0 180181 1 0 181182 1 0 181183 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 174195 1 0 167196 1 0 156197 1 0 82198 1 0 76199 1 0 66200 1 0 59201 1 0 49202 1 0 48203 1 0 203204 2 3 204205 1 0 205206 1 0 206207 1 0 205208 1 0 208209 2 3 209210 1 0 204211 1 0 41212 1 0 36213 1 0 28214 1 0 24215 1 0 16216 1 0 13217 1 0 6218 1 0 114 5 1 0 126122 1 0 143138 1 0 165160 1 0 190186 1 0 209 18 1 0 192 23 1 0 151 43 1 0 1219 1 0 1220 1 0 1221 1 0 2222 1 0 2223 1 0 3224 1 6 4225 1 0 4226 1 0 4227 1 0 5228 1 6 8229 1 6 9230 1 0 9231 1 0 10232 1 0 11233 1 0 11234 1 0 11235 1 0 12236 1 0 12237 1 0 12238 1 0 15239 1 0 15240 1 0 18241 1 1 19242 1 0 19243 1 0 22244 1 0 22245 1 0 23246 1 6 26247 1 6 27248 1 0 27249 1 0 27250 1 0 30251 1 6 31252 1 0 31253 1 0 32254 1 0 32255 1 0 35256 1 0 38257 1 6 39258 1 0 39259 1 0 40260 1 0 43261 1 1 44262 1 0 44263 1 0 47264 1 0 47265 1 0 48266 1 6 51267 1 6 52268 1 0 52269 1 0 53270 1 0 53271 1 0 54272 1 0 54273 1 0 55274 1 0 57275 1 0 58276 1 0 58277 1 0 61278 1 1 62279 1 0 62280 1 0 65281 1 0 68282 1 6 69283 1 0 69284 1 0 70285 1 0 70286 1 0 71287 1 0 71288 1 0 72289 1 0 74290 1 0 75291 1 0 75292 1 0 78293 1 6 79294 1 0 80295 1 0 80296 1 0 80297 1 0 81298 1 0 81299 1 0 81300 1 0 84301 1 6 85302 1 0 85303 1 0 88304 1 0 88305 1 0 89306 1 6 92307 1 1 93308 1 1 94309 1 0 94310 1 0 94311 1 0 95312 1 0 98313 1 6 99314 1 6 100315 1 0 100316 1 0 100317 1 0 101318 1 0 101319 1 0 102320 1 0 102321 1 0 102322 1 0 105323 1 1 106324 1 1 107325 1 0 107326 1 0 107327 1 0 108328 1 0 111329 1 1 112330 1 0 112331 1 0 112332 1 0 115333 1 0 116334 1 0 117335 1 0 118336 1 0 119337 1 0 122338 1 6 123339 1 0 123340 1 0 124341 1 0 124342 1 0 125343 1 0 125344 1 0 129345 1 6 130346 1 1 131347 1 0 131348 1 0 131349 1 0 132350 1 0 132351 1 0 133352 1 0 133353 1 0 133354 1 0 136355 1 6 137356 1 0 137357 1 0 139358 1 0 140359 1 0 141360 1 0 142361 1 0 143362 1 0 146363 1 6 147364 1 0 148365 1 0 148366 1 0 148367 1 0 149368 1 0 149369 1 0 149370 1 0 152371 1 0 153372 1 0 154373 1 0 155374 1 0 158375 1 1 159376 1 0 159377 1 0 161378 1 0 162379 1 0 164380 1 0 165381 1 0 166382 1 0 169383 1 6 170384 1 0 170385 1 0 173386 1 0 176387 1 0 176388 1 0 179389 1 1 180390 1 0 180391 1 0 181392 1 0 182393 1 0 182394 1 0 182395 1 0 183396 1 0 183397 1 0 183398 1 0 187399 1 0 187400 1 0 188401 1 0 188402 1 0 189403 1 0 189404 1 0 190405 1 1 193406 1 0 194407 1 0 195408 1 0 196409 1 0 197410 1 0 198411 1 0 199412 1 0 200413 1 0 201414 1 0 202415 1 0 205416 1 6 206417 1 0 206418 1 0 207419 1 0 210420 1 0 211421 1 0 212422 1 0 213423 1 0 214424 1 0 215425 1 0 216426 1 0 217427 1 0 218428 1 0 M END

Standard InCHIKey	RNKAWWFVEDSCFB-ZWENIQIISA-N
Standard InCHI	InChI=1S/C135H210N36O41S6/c1-19-65(12)101-128(207)154-78(45-61(4)5)108(187)142-52-95(178)147-86-55-213-214-56-87-118(197)144-68(15)106(185)148-77(39-40-96(179)180)111(190)156-84(53-172)116(195)159-90-59-217-215-57-88(158-117(196)85(54-173)157-119(86)198)120(199)150-75(31-25-41-140-134(136)137)110(189)153-82(50-98(183)184)114(193)149-76(32-26-42-141-135(138)139)112(191)163-100(64(10)11)127(206)162-89(121(200)151-79(48-73-35-37-74(176)38-36-73)113(192)152-81(49-97(181)182)109(188)143-51-94(177)146-83(46-62(6)7)132(211)170-43-27-33-92(170)124(203)160-87)58-216-218-60-91(123(202)168-105(71(18)175)131(210)166-102(66(13)20-2)129(208)169-104(70(17)174)130(209)145-69(16)107(186)165-101)161-125(204)93-34-28-44-171(93)133(212)103(67(14)21-3)167-115(194)80(47-72-29-23-22-24-30-72)155-126(205)99(63(8)9)164-122(90)201/h22-24,29-30,35-38,61-71,75-93,99-105,172-176H,19-21,25-28,31-34,39-60H2,1-18H3,(H,142,187)(H,143,188)(H,144,197)(H,145,209)(H,146,177)(H,147,178)(H,148,185)(H,149,193)(H,150,199)(H,151,200)(H,152,192)(H,153,189)(H,154,207)(H,155,205)(H,156,190)(H,157,198)(H,158,196)(H,159,195)(H,160,203)(H,161,204)(H,162,206)(H,163,191)(H,164,201)(H,165,186)(H,166,210)(H,167,194)(H,168,202)(H,169,208)(H,179,180)(H,181,182)(H,183,184)(H4,136,137,140)(H4,138,139,141)/t65-,66-,67-,68-,69-,70+,71+,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89+,90-,91-,92-,93-,99-,100-,101-,102-,103-,104-,105-/m0/s1
SMILES	CC[C@H](C)[C@H]1C(=N[C@@H](CC(C)C)C(=NCC(=N[C@H]2CSSC[C@H]3C(=N[C@@H](C)C(=N[C@@H](CCC(=O)O)C(=N[C@@H](CO)C(=N[C@H]4CSSC[C@@H](C(=N[C@@H](CCCNC(=N)N)C(=N[C@@H](CC(=O)O)C(=N[C@@H](CCCNC(=N)N)C(=N[C@@H](C(C)C)C(=N[C@H](CSSC[C@@H](C(=N[C@@H]([C@@H](C)O)C(=N[C@@H]([C@@H](C)CC)C(=N[C@@H]([C@@H](C)O)C(=N[C@@H](C)C(=N1)O)O)O)O)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](CC(=O)O)C(=NCC(=N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=N3)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

Calculated Properties

Physi-Chem Properties

Molecular Weight:	3183.38	Volume:	3034.305 ? Van der Waals volume.
Dense:	1.049	LogP:	-7.288 ? The logarithm of the n-octanol/water distribution coefficients.
logD7.4:	-4.93 ? The logarithm of the n-octanol/water distribution coefficient at pH=7.4.	LogS:	-2.932 ? The logarithm of aqueous solubility value.
Rotatable Bonds:	37.0	Rigid Bonds:	132.0
TPSA:	1289.99 ? Topological Polar Surface Area.	H-Bond Acceptor:	77.0
H-Bond Donor:	44.0	Rings:	8.0
Heavy Atoms:	83.0

MedChem Properties

QED Drug-Likeness Score:	0.013	GASA:	1.0 ? GASA represents the probability of being difficult to synthesize, ranging from 0 to 1.
Synthetic Accessibility Score:	9.934	Fsp³:	0.652
MCE-18:	341.045 ? 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:	0.352 ? The fluc inhibitor value is the probability of being fLuc inhibitors, within the range of 0 to 1.
Blue fluorescence:	0.323 ? The blue fluorescence value is the probability of being blue fluorescence, within the range of 0 to 1	Green fluorescence:	0.338 ? The green fluorescence value is the probability of being green fluorescence, within the range of 0 to 1
Reactive compounds:	0.771	Promiscuous compounds:	0.043

ADMET Properties (ADMETlab3.0)

ADMET: Absorption

Caco-2 Permeability:	-5.961	MDCK Permeability:	-5.4
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:	0.578
Plasma Protein Binding (PPB):	-8.791%	Volume Distribution (VD):	-0.818
Fu:	127.022% ? The fraction unbound in plasms.	OATP1B1 inhibitor:	1.0
OATP1B3 inhibitor:	1.0	BCRP inhibitor:	0.0
BSEP inhibitor:	0.0

ADMET: Metabolism

CYP1A2-inhibitor:	0.0	CYP1A2-substrate:	0.0
CYP2C19-inhibitor:	0.998	CYP2C19-substrate:	0.0
CYP2C9-inhibitor:	0.0	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):

-4.991

Half-life (T1/2):

12.297

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:	0.993
Maximum Recommended Daily Dose:	0.0	Skin Sensitization:	1.0
Carcinogencity:	0.437	Eye Corrosion:	0.0
Eye Irritation:	0.0	Respiratory Toxicity:	0.846
Drug-induced Neurotoxicity:	0.0	Ototoxicity:	1.0
Hematotoxicity:	0.999	Drug-induced Nephrotoxicity:	1.0
Genotoxicity:	1.0	RPMI-8226 Immunitoxicity:	0.0
A549 Cytotoxicity:	0.0	Hek293 Cytotoxicity:	0.0
BCF:	-0.575 ? 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:	3.417 ? 48 hour Tetrahymena pyriformis IGC50. The unit of IGC50 is -log10[(mg/L)/(1000*MW)].
LC50DM:	5.885 ? 48 hour Daphnia magna LC50. The unit of LC50DM is -log10[(mg/L)/(1000*MW)].	LC50FM:	4.156 ? 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
NPO40299	Pombalia calceolaria	Species	Violaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[29757646]
NPO40299	Pombalia calceolaria	Species	Violaceae	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
Inhibition	1
IC50	1
Activity	1

Activity Type	# Activity
Cell line	3

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
NPT82	Cell line	MDA-MB-231	Homo sapiens	Inhibition	=	0.0	%	PMID[29757646]
NPT82	Cell line	MDA-MB-231	Homo sapiens	IC50	=	1800.0	nM	PMID[29757646]
NPT82	Cell line	MDA-MB-231	Homo sapiens	Activity	>	80.0	%	PMID[29757646]

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 NPC484963 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	23881
0.1-0.2	24876
0.2-0.3	681
0.3-0.4	250
0.4-0.5	99
0.5-0.6	34
0.6-0.7	23
0.7-0.8	0
0.8-0.85	4
0.85-0.9	0
0.9-0.95	1
0.95-1	0

Similarity Score	Similarity Level	Natural Product ID
0.9116	High Similarity	NPC484964
0.8467	Intermediate Similarity	NPC486505
0.84	Intermediate Similarity	NPC486507
0.84	Intermediate Similarity	NPC485115
0.8344	Intermediate Similarity	NPC477632
0.7673	Intermediate Similarity	NPC485243
0.7643	Intermediate Similarity	NPC485246
0.761	Intermediate Similarity	NPC484365
0.7595	Intermediate Similarity	NPC485245
0.7368	Intermediate Similarity	NPC485114
0.716	Intermediate Similarity	NPC484078
0.7099	Intermediate Similarity	NPC482981
0.6988	Remote Similarity	NPC489217
0.6954	Remote Similarity	NPC489216
0.6919	Remote Similarity	NPC486506
0.6919	Remote Similarity	NPC485247
0.6919	Remote Similarity	NPC486514
0.6914	Remote Similarity	NPC489215
0.6901	Remote Similarity	NPC477635
0.6889	Remote Similarity	NPC486517
0.6875	Remote Similarity	NPC489549
0.6782	Remote Similarity	NPC480440
0.6753	Remote Similarity	NPC480595
0.671	Remote Similarity	NPC485116
0.6611	Remote Similarity	NPC329843
0.6474	Remote Similarity	NPC484363
0.6424	Remote Similarity	NPC481408
0.642	Remote Similarity	NPC486515
0.64	Remote Similarity	NPC484362
0.6284	Remote Similarity	NPC477634
0.623	Remote Similarity	NPC477633
0.6193	Remote Similarity	NPC486503
0.619	Remote Similarity	NPC479083
0.6045	Remote Similarity	NPC485125
0.6042	Remote Similarity	NPC479082
0.5969	Remote Similarity	NPC489512
0.5934	Remote Similarity	NPC484965
0.5891	Remote Similarity	NPC480594
0.586	Remote Similarity	NPC329855
0.5824	Remote Similarity	NPC481409
0.5819	Remote Similarity	NPC486508
0.5808	Remote Similarity	NPC480596
0.578	Remote Similarity	NPC486513
0.5771	Remote Similarity	NPC484364
0.5705	Remote Similarity	NPC485124
0.5699	Remote Similarity	NPC329847
0.5686	Remote Similarity	NPC484880
0.5595	Remote Similarity	NPC479131
0.5579	Remote Similarity	NPC479128
0.5579	Remote Similarity	NPC485244
0.5556	Remote Similarity	NPC485242
0.5455	Remote Similarity	NPC484882
0.5449	Remote Similarity	NPC320968
0.5395	Remote Similarity	NPC61004
0.5314	Remote Similarity	NPC485113
0.53	Remote Similarity	NPC486504
0.5287	Remote Similarity	NPC488437
0.5284	Remote Similarity	NPC479136
0.5273	Remote Similarity	NPC484875
0.527	Remote Similarity	NPC296968
0.5263	Remote Similarity	NPC489511
0.5222	Remote Similarity	NPC479121
0.5187	Remote Similarity	NPC479141
0.517	Remote Similarity	NPC329295
0.5167	Remote Similarity	NPC478504
0.5128	Remote Similarity	NPC484665
0.5067	Remote Similarity	NPC489823
0.5058	Remote Similarity	NPC482856
0.5031	Remote Similarity	NPC479124

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC484963 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.5 or Top200).

range	Tanimoto Coefficient
0-0.1	4088
0.1-0.2	4871
0.2-0.3	160
0.3-0.4	27
0.4-0.5	4
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