NPASS Compound

Natural Product: NPC485243

Natural Product ID	NPC485243
Common Name ? The InCHIKey will be temporarily assigned as the "Common Name" if no IUPAC name or alternative short name is available.	RPUOSGCRCJDFKV-KGBDZRCWSA-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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-1.2890 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9146 -0.0420 -2.5268 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7132 -0.0875 0.4293 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3938 0.9480 -0.9039 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2989 -2.1015 -0.8216 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0278 -1.0066 -2.1262 H 0 0 0 0 0 0 0 0 0 0 0 0 15.4650 -0.1199 -0.4378 H 0 0 0 0 0 0 0 0 0 0 0 0 14.7606 -1.1618 0.7522 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5092 1.7235 0.7523 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9222 2.2361 2.6665 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5045 3.6458 1.6694 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3996 5.0488 1.2929 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3850 2.1934 2.0103 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6010 6.0151 -0.8960 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6555 4.8230 -2.2290 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3017 7.2594 0.0316 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4891 8.1157 -1.8818 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1618 9.1287 -2.4108 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5961 10.4533 -0.1327 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5581 8.5085 1.0469 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0769 8.7307 0.0287 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4798 10.0346 1.0854 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1238 10.0466 -1.7673 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6986 10.6916 -2.5886 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3564 11.6333 -1.2335 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8457 10.9306 -1.6423 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0980 10.8338 -1.7776 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8518 12.2116 0.2838 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2642 12.7087 -0.5062 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1096 11.8903 1.2783 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5977 11.2458 2.0149 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5349 9.1859 1.3807 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7322 9.2675 -2.1494 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3664 5.1773 -3.3913 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8147 2.7110 -2.7312 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6107 -0.0460 2.6670 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7583 -1.7952 -1.6566 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8374 -6.6087 1.5016 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3692 -3.9243 3.9490 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7675 -6.5597 3.4177 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5434 -4.1339 2.7589 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7186 -5.3345 3.5477 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9923 -3.9998 4.5128 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9535 -5.4891 6.2924 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0223 -6.6217 5.4627 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6905 -8.0862 6.4761 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1152 -7.2699 6.0833 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0941 -8.0408 4.7974 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8477 -3.1923 5.5131 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5670 -2.4606 7.0387 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5314 -3.6582 6.0837 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9563 -5.4573 7.5758 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5403 -4.0649 8.6334 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2734 -3.4912 9.1685 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0575 -5.3092 8.9599 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1694 -3.8220 9.4401 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0509 -6.3009 8.7532 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5932 -6.1008 7.8948 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1227 -5.9290 10.9286 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8238 -7.2364 9.9434 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7849 -5.8832 9.3714 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1244 -4.4743 10.2056 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7174 -5.4093 12.2668 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5051 -7.7554 9.7825 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2853 -9.0853 12.9233 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7360 -7.5516 13.8573 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8564 -0.4564 8.0595 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6036 -2.9653 8.4307 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1278 -1.2772 8.3419 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0057 -2.1551 10.3158 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8771 -0.5922 10.2392 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0624 -1.6550 10.5862 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2574 -3.3024 10.7693 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6598 -2.7407 12.9286 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2511 0.0366 11.6539 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8873 0.1417 13.3992 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0302 -0.3987 14.7458 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1442 0.8996 7.5644 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8246 -1.9512 8.4676 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1388 -6.8098 4.8532 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6474 -4.9628 0.9305 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1613 -4.0437 -5.4632 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0998 -4.2396 -7.7251 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6793 -5.4156 -6.5466 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1103 -6.8127 -9.9444 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6414 -8.3497 -8.2006 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1251 -2.4605 -6.4945 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2620 -1.0046 -8.3542 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9131 0.6002 -8.6815 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2711 -0.4632 -8.3297 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4134 0.2035 -6.9362 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0460 -2.9332 -9.1597 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3815 -1.7524 -5.3840 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8578 -1.0895 -6.9490 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3698 0.2714 -4.8768 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9664 0.8323 -6.5877 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9541 1.6812 -5.9242 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9476 2.1136 -4.4364 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1489 0.6718 -3.7794 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1054 -0.3836 -0.9130 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3203 0.1320 -2.1071 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2666 2.6187 0.1076 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9470 -1.9002 -2.9361 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3777 -4.9334 -7.5683 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8876 -4.2130 -3.7440 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2684 -5.6572 -3.0440 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5673 -8.1924 -1.9443 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9934 -3.5206 -4.8568 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7110 -1.3826 -4.1730 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6041 0.2821 -1.9974 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0850 3.9857 0.8696 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8511 5.7701 2.1932 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6771 6.9383 1.6346 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5932 5.6815 2.5040 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4228 5.6549 0.6916 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3165 3.3094 2.4987 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1968 7.7287 -0.3227 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8165 8.0525 -2.9437 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0986 9.4213 -2.0755 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2539 8.6437 0.0182 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9548 7.2830 -0.9535 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0328 10.8363 -2.7030 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8913 8.3472 -4.1346 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4238 6.8784 -3.2680 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6395 10.1658 -0.0917 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8191 6.5050 -4.4828 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3113 4.6083 -2.8285 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7416 3.2089 -0.8825 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6449 2.4617 3.0581 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8961 5.2845 2.7227 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6195 9.0222 0.9730 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 11 12 1 0 12 13 1 0 13 14 1 0 14 15 2 3 15 16 1 0 16 17 1 0 17 18 1 0 16 19 1 0 19 20 2 3 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 2 3 28 29 1 0 29 30 1 0 30 31 1 0 30 32 1 0 29 33 1 0 33 34 2 3 34 35 1 0 35 36 1 0 36 37 1 0 37 38 2 0 38 39 1 0 39 40 2 0 40 41 1 0 41 42 2 0 35 43 1 0 43 44 2 3 44 45 1 0 45 46 1 0 46 47 2 3 47 48 1 0 48 49 1 0 49 50 1 0 50 51 1 0 51 52 1 0 52 53 1 0 48 54 1 0 54 55 2 3 55 56 1 0 56 57 1 0 57 58 1 0 58 59 1 0 59 60 1 0 60 61 1 0 61 62 1 0 62 63 2 3 63 64 1 0 64 65 1 0 65 66 1 0 66 67 2 0 67 68 1 0 68 69 2 0 69 70 1 0 70 71 2 0 69 72 1 0 64 73 1 0 73 74 2 3 74 75 1 0 75 76 1 0 76 77 1 0 77 78 1 0 78 79 1 0 79 80 1 0 75 81 1 0 81 82 2 3 82 83 1 0 83 84 1 0 84 85 1 0 85 86 2 3 85 87 1 0 83 88 1 0 88 89 2 3 89 90 1 0 90 91 1 0 91 92 2 3 92 93 1 0 93 94 1 0 94 95 1 0 95 96 1 0 95 97 1 0 93 98 1 0 98 99 2 0 98100 1 0 100101 1 0 101102 1 0 102103 1 0 103104 1 0 104105 1 0 105106 2 3 105107 1 0 91108 1 0 88109 1 0 81110 1 0 73111 1 0 62112 1 0 61113 1 0 113114 2 3 114115 1 0 115116 1 0 116117 1 0 116118 1 0 118119 1 0 115120 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 131132 1 0 132133 1 0 133134 1 0 134135 2 3 134136 1 0 129137 1 0 137138 2 3 138139 1 0 139140 1 0 140141 1 0 141142 1 0 142143 1 0 143144 1 0 144145 2 3 144146 1 0 139147 1 0 147148 2 3 148149 1 0 138150 1 0 121151 1 0 114152 1 0 56153 1 0 153154 2 3 154155 1 0 155156 1 0 156157 1 0 157158 2 3 157159 1 0 155160 1 0 160161 2 3 161162 1 0 162163 1 0 163164 1 0 163165 1 0 162166 1 0 166167 2 0 166168 1 0 168169 1 0 169170 1 0 170171 1 0 171172 1 0 172173 1 0 173174 2 3 174175 1 0 175176 1 0 176177 2 3 176178 1 0 173179 1 0 160180 1 0 153181 1 0 54182 1 0 46183 1 0 43184 1 0 33185 1 0 27186 1 0 26187 1 0 187188 2 3 188189 1 0 189190 1 0 190191 1 0 190192 1 0 189193 1 0 193194 2 3 194195 1 0 195196 1 0 196197 1 0 197198 1 0 198199 2 0 198200 1 0 195201 1 0 201202 2 3 202203 1 0 203204 1 0 204205 2 3 205206 1 0 202207 1 0 194208 1 0 188209 1 0 19210 1 0 14211 1 0 6212 1 0 106 5 1 0 126122 1 0 172168 1 0 205 8 1 0 177 13 1 0 148 21 1 0 42 37 1 0 71 66 1 0 104100 1 0 1213 1 0 1214 1 0 1215 1 0 2216 1 0 2217 1 0 3218 1 6 4219 1 0 4220 1 0 4221 1 0 5222 1 1 8223 1 6 9224 1 0 9225 1 0 12226 1 0 12227 1 0 13228 1 1 16229 1 1 17230 1 0 17231 1 0 18232 1 0 21233 1 1 22234 1 0 22235 1 0 25236 1 0 25237 1 0 26238 1 6 29239 1 1 30240 1 0 31241 1 0 31242 1 0 31243 1 0 32244 1 0 32245 1 0 32246 1 0 35247 1 1 36248 1 0 36249 1 0 38250 1 0 39251 1 0 40252 1 0 41253 1 0 42254 1 0 45255 1 0 45256 1 0 48257 1 1 49258 1 0 49259 1 0 50260 1 0 50261 1 0 51262 1 0 51263 1 0 52264 1 0 52265 1 0 53266 1 0 53267 1 0 56268 1 1 57269 1 0 57270 1 0 60271 1 0 60272 1 0 61273 1 6 64274 1 1 65275 1 0 65276 1 0 67277 1 0 68278 1 0 70279 1 0 71280 1 0 72281 1 0 75282 1 1 76283 1 0 76284 1 0 77285 1 0 77286 1 0 78287 1 0 78288 1 0 79289 1 0 79290 1 0 80291 1 0 80292 1 0 83293 1 1 84294 1 0 84295 1 0 86296 1 0 87297 1 0 90298 1 0 90299 1 0 93300 1 1 94301 1 0 94302 1 0 95303 1 0 96304 1 0 96305 1 0 96306 1 0 97307 1 0 97308 1 0 97309 1 0 101310 1 0 101311 1 0 102312 1 0 102313 1 0 103314 1 0 103315 1 0 104316 1 1 107317 1 0 108318 1 0 109319 1 0 110320 1 0 111321 1 0 112322 1 0 115323 1 1 116324 1 6 117325 1 0 117326 1 0 117327 1 0 118328 1 0 118329 1 0 119330 1 0 119331 1 0 119332 1 0 122333 1 6 123334 1 0 123335 1 0 124336 1 0 124337 1 0 125338 1 0 125339 1 0 129340 1 1 130341 1 0 130342 1 0 131343 1 0 131344 1 0 132345 1 0 132346 1 0 133347 1 0 135348 1 0 136349 1 0 136350 1 0 139351 1 1 140352 1 0 140353 1 0 141354 1 0 141355 1 0 142356 1 0 142357 1 0 143358 1 0 145359 1 0 146360 1 0 146361 1 0 149362 1 0 150363 1 0 151364 1 0 152365 1 0 155366 1 1 156367 1 0 156368 1 0 158369 1 0 159370 1 0 162371 1 1 163372 1 6 164373 1 0 164374 1 0 164375 1 0 165376 1 0 169377 1 0 169378 1 0 170379 1 0 170380 1 0 171381 1 0 171382 1 0 172383 1 1 175384 1 0 175385 1 0 178386 1 0 179387 1 0 180388 1 0 181389 1 0 182390 1 0 183391 1 0 184392 1 0 185393 1 0 186394 1 0 189395 1 1 190396 1 1 191397 1 0 191398 1 0 191399 1 0 192400 1 0 195401 1 1 196402 1 0 196403 1 0 197404 1 0 197405 1 0 200406 1 0 203407 1 0 203408 1 0 206409 1 0 207410 1 0 208411 1 0 209412 1 0 210413 1 0 211414 1 0 212415 1 0 M END

Standard InCHIKey	RPUOSGCRCJDFKV-KGBDZRCWSA-N
Standard InCHI	InChI=1S/C130H203N39O37S6/c1-11-65(7)100-123(201)159-83-57-207-208-58-84-114(192)156-82(56-170)113(191)158-85-59-209-212-62-88(161-125(203)102(67(9)171)165-110(188)75(38-39-98(180)181)146-95(177)53-143-106(83)184)118(196)162-99(64(5)6)122(200)155-77(48-69-25-14-13-15-26-69)104(182)141-52-94(176)145-72(27-16-18-40-131)107(185)157-86(116(194)154-80(51-93(134)175)112(190)166-103(68(10)172)128(206)169-46-22-31-89(169)119(197)144-55-97(179)148-84)60-210-211-61-87(160-124(202)101(66(8)12-2)164-120(198)90-32-23-44-167(90)126(204)76(30-21-43-140-130(137)138)151-108(186)74(150-115(85)193)29-20-42-139-129(135)136)117(195)152-78(49-70-34-36-71(173)37-35-70)111(189)149-73(28-17-19-41-132)109(187)153-79(50-92(133)174)105(183)142-54-96(178)147-81(47-63(3)4)127(205)168-45-24-33-91(168)121(199)163-100/h13-15,25-26,34-37,63-68,72-91,99-103,170-173H,11-12,16-24,27-33,38-62,131-132H2,1-10H3,(H2,133,174)(H2,134,175)(H,141,182)(H,142,183)(H,143,184)(H,144,197)(H,145,176)(H,146,177)(H,147,178)(H,148,179)(H,149,189)(H,150,193)(H,151,186)(H,152,195)(H,153,187)(H,154,194)(H,155,200)(H,156,192)(H,157,185)(H,158,191)(H,159,201)(H,160,202)(H,161,203)(H,162,196)(H,163,199)(H,164,198)(H,165,188)(H,166,190)(H,180,181)(H4,135,136,139)(H4,137,138,140)/t65-,66-,67+,68+,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,99-,100-,101-,102-,103-/m0/s1
SMILES	CC[C@H](C)[C@H]1C(=N[C@H]2CSSC[C@H]3C(=N[C@@H](CO)C(=N[C@H]4CSSC[C@@H](C(=N[C@@H](C(C)C)C(=N[C@@H](Cc5ccccc5)C(=NCC(=N[C@@H](CCCCN)C(=N[C@@H](CSSC[C@@H](C(=N[C@@H](Cc5ccc(cc5)O)C(=N[C@@H](CCCCN)C(=N[C@@H](CC(=N)O)C(=NCC(=N[C@@H](CC(C)C)C(=O)N5CCC[C@H]5C(=N1)O)O)O)O)O)O)N=C([C@H]([C@@H](C)CC)N=C([C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)N=C([C@H](CCCNC(=N)N)N=C4O)O)O)O)C(=N[C@@H](CC(=N)O)C(=N[C@@H]([C@@H](C)O)C(=O)N1CCC[C@H]1C(=NCC(=N3)O)O)O)O)O)O)O)O)O)N=C([C@H]([C@@H](C)O)N=C([C@H](CCC(=O)O)N=C(CN=C2O)O)O)O)O)O)O

Calculated Properties

Physi-Chem Properties

Molecular Weight:	3094.35	Volume:	2939.734 ? Van der Waals volume.
Dense:	1.053	LogP:	-7.895 ? The logarithm of the n-octanol/water distribution coefficients.
logD7.4:	-4.383 ? The logarithm of the n-octanol/water distribution coefficient at pH=7.4.	LogS:	-6.252 ? The logarithm of aqueous solubility value.
Rotatable Bonds:	39.0	Rigid Bonds:	134.0
TPSA:	1290.49 ? Topological Polar Surface Area.	H-Bond Acceptor:	76.0
H-Bond Donor:	47.0	Rings:	10.0
Heavy Atoms:	82.0

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:	9.894	Fsp³:	0.646
MCE-18:	334.299 ? 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:	0.345 ? The fluc inhibitor value is the probability of being fLuc inhibitors, within the range of 0 to 1.
Blue fluorescence:	0.303 ? The blue fluorescence value is the probability of being blue fluorescence, within the range of 0 to 1	Green fluorescence:	0.335 ? The green fluorescence value is the probability of being green fluorescence, within the range of 0 to 1
Reactive compounds:	0.815	Promiscuous compounds:	0.309

ADMET Properties (ADMETlab3.0)

ADMET: Absorption

Caco-2 Permeability:	-6.142	MDCK Permeability:	-5.508
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:	0.553
Plasma Protein Binding (PPB):	-14.106%	Volume Distribution (VD):	-0.798
Fu:	161.251% ? 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:	0.0	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):

-4.335

Half-life (T1/2):

10.629

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:	0.521
Maximum Recommended Daily Dose:	0.0	Skin Sensitization:	1.0
Carcinogencity:	0.973	Eye Corrosion:	0.0
Eye Irritation:	0.0	Respiratory Toxicity:	0.344
Drug-induced Neurotoxicity:	0.0	Ototoxicity:	1.0
Hematotoxicity:	0.929	Drug-induced Nephrotoxicity:	1.0
Genotoxicity:	1.0	RPMI-8226 Immunitoxicity:	0.0
A549 Cytotoxicity:	0.0	Hek293 Cytotoxicity:	0.0
BCF:	-0.387 ? 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:	3.127 ? 48 hour Tetrahymena pyriformis IGC50. The unit of IGC50 is -log10[(mg/L)/(1000*MW)].
LC50DM:	5.719 ? 48 hour Daphnia magna LC50. The unit of LC50DM is -log10[(mg/L)/(1000*MW)].	LC50FM:	4.261 ? 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
NPO40327	Rinorea bengalensis	Species	Violaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[30387611]
NPO40328	Rinorea virgata	Species	Violaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[30387611]
NPO40327	Rinorea bengalensis	Species	Violaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO40328	Rinorea virgata	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
IC50	6

Activity Type	# Activity
Cell line	6

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
NPT1524	Cell line	MM96L	Homo sapiens	IC50	>	3000.0	nM	PMID[30387611]
NPT737	Cell line	HUVEC	Homo sapiens	IC50	>	3000.0	nM	PMID[30387611]
NPT82	Cell line	MDA-MB-231	Homo sapiens	IC50	>	10000.0	nM	PMID[30387611]
NPT139	Cell line	HT-29	Homo sapiens	IC50	>	10000.0	nM	PMID[30387611]
NPT25044	Cell line	HFF-1	Homo sapiens	IC50	>	3000.0	nM	PMID[30387611]
NPT20950	Cell line	Erythrocyte	n.a.	IC50	>	10000.0	nM	PMID[30387611]

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 NPC485243 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	25438
0.1-0.2	23343
0.2-0.3	688
0.3-0.4	251
0.4-0.5	77
0.5-0.6	17
0.6-0.7	32
0.7-0.8	0
0.8-0.85	2
0.85-0.9	2
0.9-0.95	1
0.95-1	1

Similarity Score	Similarity Level	Natural Product ID
0.9517	High Similarity	NPC485245
0.9315	High Similarity	NPC485246
0.8609	High Similarity	NPC486507
0.8553	High Similarity	NPC477632
0.8194	Intermediate Similarity	NPC486505
0.8013	Intermediate Similarity	NPC485115
0.7812	Intermediate Similarity	NPC484365
0.7764	Intermediate Similarity	NPC484964
0.7673	Intermediate Similarity	NPC484963
0.7468	Intermediate Similarity	NPC485114
0.7152	Intermediate Similarity	NPC484078
0.7032	Intermediate Similarity	NPC485116
0.6994	Remote Similarity	NPC486515
0.6914	Remote Similarity	NPC486506
0.6914	Remote Similarity	NPC485247
0.6914	Remote Similarity	NPC486514
0.6902	Remote Similarity	NPC479083
0.6901	Remote Similarity	NPC485125
0.6897	Remote Similarity	NPC477635
0.6886	Remote Similarity	NPC482981
0.6854	Remote Similarity	NPC489216
0.6829	Remote Similarity	NPC481408
0.6828	Remote Similarity	NPC479082
0.6816	Remote Similarity	NPC485244
0.6763	Remote Similarity	NPC486503
0.6726	Remote Similarity	NPC484364
0.6703	Remote Similarity	NPC486517
0.6667	Remote Similarity	NPC485124
0.6667	Remote Similarity	NPC486508
0.659	Remote Similarity	NPC489217
0.6575	Remote Similarity	NPC329855
0.6538	Remote Similarity	NPC489215
0.6432	Remote Similarity	NPC329843
0.6409	Remote Similarity	NPC329847
0.6337	Remote Similarity	NPC480595
0.6313	Remote Similarity	NPC484362
0.6292	Remote Similarity	NPC484363
0.6237	Remote Similarity	NPC477633
0.6198	Remote Similarity	NPC486504
0.6163	Remote Similarity	NPC486513
0.6154	Remote Similarity	NPC485113
0.6117	Remote Similarity	NPC477634
0.6095	Remote Similarity	NPC329295
0.6062	Remote Similarity	NPC489512
0.5798	Remote Similarity	NPC480440
0.5796	Remote Similarity	NPC489549
0.5775	Remote Similarity	NPC484965
0.5598	Remote Similarity	NPC480594
0.5568	Remote Similarity	NPC481409
0.5512	Remote Similarity	NPC480596
0.5486	Remote Similarity	NPC485242
0.5482	Remote Similarity	NPC484875
0.5301	Remote Similarity	NPC320968
0.5285	Remote Similarity	NPC489511
0.526	Remote Similarity	NPC482856
0.5257	Remote Similarity	NPC479131
0.5202	Remote Similarity	NPC479128
0.5183	Remote Similarity	NPC479140
0.5052	Remote Similarity	NPC479141
0.5031	Remote Similarity	NPC484348
0.5028	Remote Similarity	NPC482857

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC485243 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.5 or Top200).

range	Tanimoto Coefficient
0-0.1	4129
0.1-0.2	4843
0.2-0.3	150
0.3-0.4	28
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