NPASS Compound

Natural Product: NPC477632

Natural Product ID	NPC477632
Common Name ? The InCHIKey will be temporarily assigned as the "Common Name" if no IUPAC name or alternative short name is available.	Circulin C
IUPAC Name	n.a.
Synonyms	Circulin C
Synthetic Gene Cluster	n.a.
ChEMBL Identifier	CHEMBL525248
PubChem CID	44575206
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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-4.5322 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7103 2.4688 -6.8599 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3861 1.9418 -5.7930 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9522 2.2803 -6.7700 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6268 1.2931 -8.1284 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0344 0.0135 -6.9946 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6475 -0.9766 -7.5335 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4971 0.4270 -8.6967 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4247 -1.8216 -9.6713 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7712 -1.6218 -8.5585 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0860 0.5772 -10.2775 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5692 0.1812 -9.5399 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4522 -1.4518 -2.8344 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1298 -2.9011 -3.7243 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3438 -2.0525 -6.4267 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6350 -2.2671 -6.0673 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7581 -3.7150 -5.9962 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3126 -3.9428 -3.7447 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8196 -2.8074 -5.0327 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8715 -2.2212 -3.3431 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3804 1.2263 -1.6461 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0335 3.2233 -1.4157 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8045 2.6960 1.0453 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0401 1.8166 -0.4538 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4429 3.3893 -2.5247 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.0184 5.2263 -3.2420 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.2943 6.4960 0.7995 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.8122 4.7399 1.5061 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.1463 6.7952 -1.5942 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4246 5.4721 -1.3594 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2176 7.6314 -1.9749 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1776 6.2475 -2.5109 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7934 8.1526 -0.0993 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7545 6.6709 -0.6519 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4097 7.7587 -2.6621 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3297 9.1777 -2.3721 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1361 8.6702 -0.1194 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9284 10.1590 -3.3136 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.1109 10.3675 -1.4075 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.3289 9.6972 0.0239 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4663 9.2842 -0.6432 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2126 11.0499 0.8563 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6950 9.9970 1.2927 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3053 11.2217 -1.6621 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1416 10.7718 -2.7535 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5740 8.0300 3.3358 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6343 6.9824 2.2466 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1296 11.1739 0.2162 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1333 10.1160 -0.0165 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0121 7.3670 0.0623 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0638 11.9679 1.0254 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2016 10.6670 1.5624 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6883 12.2176 3.2631 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3889 10.6624 3.7278 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3320 9.6052 3.6892 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6659 11.2804 3.4831 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3974 11.6721 3.2235 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8686 11.8661 2.1203 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1190 12.8202 0.8358 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0249 13.6915 3.4406 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2036 14.6543 2.2031 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2459 13.7798 3.5272 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1552 12.3540 1.0559 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7508 13.4770 2.4628 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8778 13.5486 0.9056 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6935 9.3321 3.6331 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7134 9.6406 3.2382 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4504 6.8544 2.1281 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7021 4.9921 2.3873 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6061 1.5939 -2.3056 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0802 -4.7857 -1.4560 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1675 -7.0596 -3.8216 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8338 -4.8964 -2.6697 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3587 -4.8006 -3.9416 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0621 -5.2811 -1.4932 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5708 -6.7635 -5.2302 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2225 -5.3743 -5.1144 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8297 -6.5917 -6.3203 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8270 -5.1167 -6.3046 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9715 -7.5864 -3.5098 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3076 -8.3918 -3.7141 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4650 -8.3341 -5.0361 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7180 -7.4746 -0.8176 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5381 -5.6145 -4.8976 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8239 -5.3027 -4.6211 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1266 -8.3781 -4.7292 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6636 -10.3210 -6.0626 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4519 -10.4481 -7.2325 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9051 -8.6716 -7.0096 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3803 -6.6451 -5.6507 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2597 -6.9648 -0.1141 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0577 -8.9239 -2.7186 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2999 -9.5588 -4.4711 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8387 -9.6048 -3.4375 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5203 -11.7938 -3.9508 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6765 -11.0911 -2.8239 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9286 -11.4702 -2.1781 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5114 -9.8508 -0.7946 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3226 -8.3082 -0.4642 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2337 -9.7767 -1.0606 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1519 -7.4646 -4.0908 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4191 -5.7388 -4.2039 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6076 -6.2877 -4.1106 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2971 -7.9818 -3.4865 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6024 -7.3834 -1.3324 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1970 -5.7636 -2.0115 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5154 -8.2408 0.8662 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8872 -5.7824 3.5646 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6398 -8.0434 3.4507 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5324 -9.6866 5.7943 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0232 -8.7282 5.7455 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0591 -10.5697 5.0224 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5513 -11.4315 4.7033 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2816 -10.3018 3.4484 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0878 -8.6114 2.6428 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5015 -10.1089 3.6078 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5562 -9.5469 2.2046 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4098 -9.3477 5.1867 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5865 -6.9653 9.6234 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3273 -9.5357 8.9485 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0684 -7.3501 7.3643 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9706 -9.0554 8.0721 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6166 -7.7087 9.0295 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7409 -7.0300 9.2173 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7259 -3.8751 12.7970 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9389 -4.8394 10.5611 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9310 -5.6598 12.1795 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3588 -4.6286 11.7274 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2287 -2.7066 14.1142 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5802 -1.6816 12.7040 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5636 -3.2239 13.0469 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7912 6.5593 1.6419 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 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 3 8 9 1 0 8 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 2 3 17 18 1 0 17 19 1 0 19 20 1 0 20 21 1 0 19 22 1 0 22 23 2 3 23 24 1 0 23 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 2 0 28 30 1 0 25 31 1 0 31 32 2 3 32 33 1 0 32 34 1 0 34 35 1 0 35 36 2 3 36 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 2 3 44 45 1 0 45 46 1 0 46 47 2 3 46 48 1 0 45 49 1 0 49 50 1 0 43 51 1 0 42 52 1 0 52 53 2 3 53 54 1 0 53 55 1 0 55 56 1 0 56 57 2 3 57 58 1 0 57 59 1 0 59 60 1 0 59 61 1 0 61 62 2 3 62 63 1 0 62 64 1 0 64 65 1 0 65 66 2 3 66 67 1 0 66 68 1 0 68 69 1 0 69 70 1 0 68 71 1 0 71 72 2 3 72 73 1 0 73 74 1 0 74 75 2 3 75 76 1 0 76 77 1 0 77 78 2 3 78 79 1 0 79 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 2 3 86 87 1 0 87 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 2 3 95 96 1 0 93 97 1 0 97 98 1 0 92 99 1 0 90100 1 0 100101 1 0 101102 1 0 102103 1 0 103104 1 0 89105 1 0 87106 1 0 106107 1 0 106108 1 0 86109 1 0 84110 1 0 110111 2 3 111112 1 0 112113 1 0 113114 1 0 114115 2 0 115116 1 0 116117 2 0 117118 1 0 118119 2 0 117120 1 0 112121 1 0 121122 2 3 122123 1 0 123124 1 0 124125 1 0 125126 1 0 126127 1 0 127128 1 0 128129 2 3 128130 1 0 123131 1 0 131132 2 3 132133 1 0 133134 1 0 134135 1 0 135136 2 3 135137 1 0 133138 1 0 138139 2 3 139140 1 0 140141 1 0 141142 2 3 142143 1 0 143144 1 0 144145 2 0 144146 1 0 146147 1 0 147148 1 0 148149 2 3 148150 1 0 147151 1 0 151152 1 0 152153 1 0 143154 1 0 154155 1 0 155156 1 0 154157 1 0 141158 1 0 138159 1 0 131160 1 0 121161 1 0 110162 1 0 79163 1 0 163164 2 3 164165 1 0 165166 1 0 166167 1 0 167168 2 0 167169 1 0 169170 1 0 170171 2 3 171172 1 0 172173 1 0 173174 2 3 174175 1 0 175176 1 0 176177 2 3 177178 1 0 175179 1 0 179180 1 0 179181 1 0 174182 1 0 172183 1 0 183184 1 0 184185 2 0 185186 1 0 186187 2 0 187188 1 0 188189 2 0 171190 1 0 169191 1 0 191192 1 0 192193 1 0 191194 1 0 166195 1 0 195196 1 0 196197 1 0 164198 1 0 78199 1 0 76200 1 0 200201 1 0 201202 1 0 200203 1 0 75204 1 0 73205 1 0 205206 1 0 205207 1 0 72208 1 0 64209 1 0 209210 1 0 209211 1 0 36212 1 0 95 6 1 0 119114 1 0 153146 1 0 197165 1 0 47 10 1 0 189184 1 0 177 15 1 0 149 37 1 0 1213 1 0 1214 1 0 2215 1 0 2216 1 0 3217 1 0 3218 1 0 4219 1 0 4220 1 0 5221 1 0 5222 1 0 6223 1 1 9224 1 0 10225 1 1 11226 1 0 11227 1 0 14228 1 0 14229 1 0 15230 1 1 18231 1 0 19232 1 6 20233 1 0 20234 1 0 21235 1 0 24236 1 0 25237 1 6 26238 1 0 26239 1 0 27240 1 0 27241 1 0 30242 1 0 33243 1 0 34244 1 0 34245 1 0 37246 1 1 38247 1 0 38248 1 0 41249 1 0 41250 1 0 42251 1 1 45252 1 1 48253 1 0 49254 1 0 49255 1 0 50256 1 0 51257 1 0 54258 1 0 55259 1 0 55260 1 0 58261 1 0 59262 1 1 60263 1 0 60264 1 0 60265 1 0 63266 1 0 64267 1 1 67268 1 0 68269 1 6 69270 1 0 69271 1 0 70272 1 0 73273 1 6 76274 1 1 79275 1 1 80276 1 0 80277 1 0 83278 1 0 83279 1 0 84280 1 1 87281 1 6 90282 1 1 93283 1 6 96284 1 0 97285 1 0 97286 1 0 98287 1 0 99288 1 0 100289 1 0 100290 1 0 101291 1 0 101292 1 0 102293 1 0 102294 1 0 103295 1 0 103296 1 0 104297 1 0 104298 1 0 105299 1 0 106300 1 0 107301 1 0 107302 1 0 107303 1 0 108304 1 0 108305 1 0 108306 1 0 109307 1 0 112308 1 6 113309 1 0 113310 1 0 115311 1 0 116312 1 0 118313 1 0 119314 1 0 120315 1 0 123316 1 6 124317 1 0 124318 1 0 125319 1 0 125320 1 0 126321 1 0 126322 1 0 127323 1 0 129324 1 0 130325 1 0 130326 1 0 133327 1 6 134328 1 0 134329 1 0 136330 1 0 137331 1 0 140332 1 0 140333 1 0 143334 1 6 147335 1 6 150336 1 0 151337 1 0 151338 1 0 152339 1 0 152340 1 0 153341 1 0 153342 1 0 154343 1 1 155344 1 0 155345 1 0 156346 1 0 156347 1 0 156348 1 0 157349 1 0 157350 1 0 157351 1 0 158352 1 0 159353 1 0 160354 1 0 161355 1 0 162356 1 0 165357 1 1 169358 1 6 172359 1 1 175360 1 6 178361 1 0 179362 1 0 180363 1 0 180364 1 0 180365 1 0 181366 1 0 181367 1 0 181368 1 0 182369 1 0 183370 1 0 183371 1 0 185372 1 0 186373 1 0 187374 1 0 188375 1 0 189376 1 0 190377 1 0 191378 1 6 192379 1 0 192380 1 0 193381 1 0 193382 1 0 193383 1 0 194384 1 0 194385 1 0 194386 1 0 195387 1 0 195388 1 0 196389 1 0 196390 1 0 197391 1 0 197392 1 0 198393 1 0 199394 1 0 200395 1 6 201396 1 0 201397 1 0 202398 1 0 202399 1 0 202400 1 0 203401 1 0 203402 1 0 203403 1 0 204404 1 0 205405 1 1 206406 1 0 207407 1 0 207408 1 0 207409 1 0 208410 1 0 209411 1 0 210412 1 0 210413 1 0 210414 1 0 211415 1 0 211416 1 0 211417 1 0 212418 1 0 M END

Standard InCHIKey	KNNKLNZUUUBNAO-KERYQHGTSA-N
Standard InCHI	InChI=1S/C131H206N36O39S6/c1-15-65(10)100-127(203)165-103(69(14)172)128(204)153-83(55-171)116(192)161-97(62(4)5)124(200)141-68(13)104(180)138-49-94(176)143-85-57-208-207-56-84-106(182)140-50-93(175)142-76(39-40-96(178)179)109(185)151-81(53-169)114(190)155-88-60-211-209-58-86(154-115(191)82(54-170)152-117(85)193)118(194)146-73(30-21-23-41-132)108(184)150-80(52-168)113(189)145-74(31-22-24-42-133)110(186)160-99(64(8)9)126(202)158-87(59-210-212-61-89(121(197)163-100)157-123(199)91-34-27-45-167(91)130(206)102(67(12)17-3)164-112(188)78(46-70-28-19-18-20-29-70)149-125(201)98(63(6)7)162-120(88)196)119(195)147-77(47-71-35-37-72(173)38-36-71)111(187)144-75(32-25-43-137-131(135)136)107(183)148-79(48-92(134)174)105(181)139-51-95(177)159-101(66(11)16-2)129(205)166-44-26-33-90(166)122(198)156-84/h18-20,28-29,35-38,62-69,73-91,97-103,168-173H,15-17,21-27,30-34,39-61,132-133H2,1-14H3,(H2,134,174)(H,138,180)(H,139,181)(H,140,182)(H,141,200)(H,142,175)(H,143,176)(H,144,187)(H,145,189)(H,146,194)(H,147,195)(H,148,183)(H,149,201)(H,150,184)(H,151,185)(H,152,193)(H,153,204)(H,154,191)(H,155,190)(H,156,198)(H,157,199)(H,158,202)(H,159,177)(H,160,186)(H,161,192)(H,162,196)(H,163,197)(H,164,188)(H,165,203)(H,178,179)(H4,135,136,137)/t65-,66-,67+,68-,69+,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,97-,98-,99-,100-,101-,102-,103-/m0/s1
SMILES	NCCCC[C@@H]1N=C(O)[C@@H]2CSSC[C@@H]3N=C(O)[C@H](CO)N=C(O)[C@H](CCC(=O)O)N=C(O)CN=C([C@@H]4CSSC[C@@H](C(=N[C@H](C(=N2)O)CO)O)N=C(O)CN=C(O)[C@H](C)N=C(O)[C@@H](N=C(O)[C@H](CO)N=C([C@@H](N=C([C@@H](N=C([C@H](CSSC[C@H](N=C([C@@H](N=C([C@@H](N=C([C@@H](N=C1O)CO)O)CCCCN)O)C(C)C)O)C(=N[C@@H](Cc1ccc(cc1)O)C(=N[C@@H](CCCNC(=N)N)C(=N[C@@H](CC(=N)O)C(=NCC(=N[C@H](C(=O)N1[C@H](C(=N4)O)CCC1)[C@H](CC)C)O)O)O)O)O)N=C([C@H]1N(C(=O)[C@@H](N=C([C@@H](N=C([C@@H](N=C3O)C(C)C)O)Cc2ccccc2)O)[C@@H](CC)C)CCC1)O)O)[C@H](CC)C)O)[C@H](O)C)O)C(C)C)O

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
NPO40066	Chassalia parvifolia	Species	Rubiaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[10691702]
NPO33585	Palicourea condensata	Species	Rubiaceae	Eukaryota	Bark	Pastaza, Ecuador	1988-MAR	PMID[11430013]
NPO40066	Chassalia parvifolia	Species	Rubiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO33585	Palicourea condensata	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
EC50	14
IC50	1

Activity Type	# Activity
Organism	15

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
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	EC50	=	73.0	nM	PMID[10691702]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	EC50	=	165.0	nM	PMID[10691702]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	EC50	=	213.0	nM	PMID[10691702]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	EC50	=	155.0	nM	PMID[10691702]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	EC50	=	111.0	nM	PMID[10691702]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	EC50	=	51.0	nM	PMID[10691702]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	EC50	=	241.0	nM	PMID[10691702]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	EC50	=	247.0	nM	PMID[10691702]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	EC50	=	67.0	nM	PMID[10691702]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	EC50	=	48.0	nM	PMID[10691702]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	EC50	=	200.0	nM	PMID[10691702]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	EC50	=	50.0	nM	PMID[11430013]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	EC50	=	40.0	nM	PMID[20718473]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	IC50	=	500.0	nM	PMID[20718473]

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 NPC477632 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	24546
0.1-0.2	24205
0.2-0.3	690
0.3-0.4	264
0.4-0.5	89
0.5-0.6	23
0.6-0.7	16
0.7-0.8	0
0.8-0.85	8
0.85-0.9	3
0.9-0.95	2
0.95-1	0

Similarity Score	Similarity Level	Natural Product ID
0.9441	High Similarity	NPC486505
0.9371	High Similarity	NPC486507
0.8926	High Similarity	NPC484964
0.8716	High Similarity	NPC485115
0.8553	High Similarity	NPC485243
0.8487	Intermediate Similarity	NPC484365
0.8411	Intermediate Similarity	NPC485246
0.8344	Intermediate Similarity	NPC484963
0.8276	Intermediate Similarity	NPC485114
0.8235	Intermediate Similarity	NPC485245
0.8025	Intermediate Similarity	NPC486506
0.8025	Intermediate Similarity	NPC485247
0.8025	Intermediate Similarity	NPC486514
0.7935	Intermediate Similarity	NPC482981
0.7901	Intermediate Similarity	NPC477635
0.7733	Intermediate Similarity	NPC486517
0.7442	Intermediate Similarity	NPC329843
0.7438	Intermediate Similarity	NPC484078
0.7333	Intermediate Similarity	NPC485116
0.7267	Intermediate Similarity	NPC489215
0.7256	Intermediate Similarity	NPC489217
0.7215	Intermediate Similarity	NPC481408
0.7024	Intermediate Similarity	NPC484363
0.7011	Intermediate Similarity	NPC489216
0.6959	Remote Similarity	NPC486515
0.6941	Remote Similarity	NPC484362
0.6891	Remote Similarity	NPC480595
0.6836	Remote Similarity	NPC477633
0.6613	Remote Similarity	NPC479082
0.6611	Remote Similarity	NPC477634
0.6534	Remote Similarity	NPC484965
0.6505	Remote Similarity	NPC479083
0.65	Remote Similarity	NPC485244
0.6391	Remote Similarity	NPC484364
0.6278	Remote Similarity	NPC480440
0.6267	Remote Similarity	NPC489549
0.625	Remote Similarity	NPC486503
0.619	Remote Similarity	NPC489512
0.6118	Remote Similarity	NPC486513
0.6102	Remote Similarity	NPC485125
0.5952	Remote Similarity	NPC329295
0.5914	Remote Similarity	NPC329855
0.5876	Remote Similarity	NPC486508
0.5859	Remote Similarity	NPC480596
0.5824	Remote Similarity	NPC485113
0.5799	Remote Similarity	NPC485242
0.5789	Remote Similarity	NPC481409
0.5784	Remote Similarity	NPC480594
0.5753	Remote Similarity	NPC329847
0.5749	Remote Similarity	NPC479131
0.5669	Remote Similarity	NPC485124
0.5645	Remote Similarity	NPC489511
0.5617	Remote Similarity	NPC484875
0.555	Remote Similarity	NPC479128
0.5427	Remote Similarity	NPC486504
0.5419	Remote Similarity	NPC320968
0.5341	Remote Similarity	NPC479136
0.5241	Remote Similarity	NPC479141
0.5238	Remote Similarity	NPC484882
0.5133	Remote Similarity	NPC296968
0.5123	Remote Similarity	NPC479140
0.511	Remote Similarity	NPC479121
0.5059	Remote Similarity	NPC479133

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC477632 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.5 or Top200).

range	Tanimoto Coefficient
0-0.1	3865
0.1-0.2	5096
0.2-0.3	156
0.3-0.4	32
0.4-0.5	1
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