NPASS Compound

Natural Product: NPC486514

Natural Product ID	NPC486514
Common Name ? The InCHIKey will be temporarily assigned as the "Common Name" if no IUPAC name or alternative short name is available.	LNKLNUAMTRHBLB-IPGAQVEVSA-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]

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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0.9469 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2259 -4.4596 0.2771 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8950 -3.9045 1.9144 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6804 -4.6177 1.6564 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0876 -4.8369 3.3258 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4419 -6.9679 1.1157 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3201 -7.9889 4.6867 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7717 -9.4081 6.4357 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1165 -11.3849 5.2193 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1758 -10.6515 4.0025 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3919 -10.2151 4.1141 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7797 -9.3522 5.7976 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9611 -8.8377 7.2888 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3317 -11.6492 6.2469 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6378 -10.8976 7.8625 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9525 -11.2087 7.3701 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0999 -8.0888 9.2538 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9417 -6.3439 9.2114 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6722 -5.1061 8.8624 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3945 -7.0445 10.9553 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7038 -5.2995 8.9199 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7811 -7.3078 10.3153 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7858 -5.9488 11.0169 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2193 -6.8846 11.8915 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9538 -1.6282 11.5524 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8855 -1.0599 8.7788 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0901 -0.9351 10.3899 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3663 0.2710 9.9190 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4011 -1.6966 9.7570 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9087 -3.1188 12.3821 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2954 -7.0700 8.0128 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0497 -5.0349 6.4576 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8224 -8.4186 3.9559 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3153 -5.5801 0.5589 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2765 -6.4877 2.0713 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2166 -6.9993 2.8868 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8929 -8.6256 1.6423 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3893 -9.2248 2.4141 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6889 -9.2122 0.3308 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9950 -9.4122 -0.3020 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5005 -8.5550 -2.2512 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3170 -6.8431 -4.0440 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6258 -9.1130 -3.8683 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7672 -7.8773 -2.5896 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7020 -9.3599 -2.3693 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4479 -8.2197 -5.3015 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2269 -8.8534 -5.6095 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2992 -10.8308 -4.7469 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9964 -10.1718 -3.2421 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0024 -10.3092 -4.7332 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6601 -7.0034 -2.7767 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6605 -7.5993 -5.6103 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5919 -8.5786 -4.1439 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8393 -9.8673 -3.3392 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9122 -10.6436 -4.6696 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0053 -10.0446 -7.1523 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6366 -8.6413 -9.2056 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7028 -7.1431 -9.2884 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1443 -6.9824 -7.4523 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5054 -4.5277 -3.5671 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2108 -4.0916 -5.3969 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4529 -6.6169 -6.3122 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4462 -6.2634 -4.8646 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6911 -6.5555 -4.6900 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8384 -3.3114 -7.2143 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7470 -4.8179 -7.5807 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0204 -4.9843 -7.2774 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5091 -3.1650 -3.3460 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3295 -4.5929 -6.2587 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8162 -4.4929 -4.3234 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1709 -8.5829 0.5225 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0989 0.6693 1.6279 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1905 -0.0760 2.1730 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4555 1.4293 1.3006 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8286 -2.2011 1.0565 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4827 -3.3073 -0.3546 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3215 0.4046 -2.2181 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7015 1.5151 -0.8468 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9116 -1.8413 -2.0916 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2211 3.2525 -2.0894 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0797 4.6315 0.6511 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4100 3.6155 0.0989 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6094 6.2701 -1.2131 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0089 5.8527 -0.1838 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8476 4.2954 -1.9586 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4102 4.6214 -2.9541 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4375 6.6227 -3.6288 H 0 0 0 0 0 0 0 0 0 0 0 0 14.8021 7.0561 -0.2566 H 0 0 0 0 0 0 0 0 0 0 0 0 15.5219 7.3742 -3.1667 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5238 8.7783 -2.6665 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5026 7.6007 -0.3726 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4322 6.9553 -2.5205 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9001 8.4902 -1.7770 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3679 9.2322 -4.1554 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1034 6.9167 -3.8739 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7752 6.2456 0.5054 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7540 7.0729 1.7496 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6414 10.5138 2.8551 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8494 10.9638 -0.1784 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4122 13.1877 1.9031 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4870 13.2464 0.1329 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0864 12.4452 0.8310 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6580 11.6060 2.1842 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8698 10.5481 0.7623 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0770 12.4759 0.1023 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5093 12.5976 -0.7374 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8359 13.5504 0.8035 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8790 12.2197 3.4610 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2933 11.1218 4.3356 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7702 12.7708 3.8433 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8419 13.4279 2.4520 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0291 12.0581 0.9533 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0517 11.6560 2.3593 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8255 9.8779 3.0458 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0421 9.6792 -1.0817 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2777 8.9135 -1.0638 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5485 6.4059 2.2047 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2481 4.7901 -3.1898 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9042 1.7678 -1.7176 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0378 -0.9069 2.8693 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7941 -3.1495 -0.1762 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6582 -4.4190 -5.0929 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7053 0.4706 -2.2760 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5037 1.1612 -1.5682 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3389 2.9627 -3.1955 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2431 2.0391 2.6985 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5511 2.0185 3.3616 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0569 2.6317 1.6954 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1219 0.4853 1.4165 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2530 4.2813 3.7203 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1668 3.0088 -1.2711 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2005 -0.4147 -7.0992 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2056 2.7299 -4.4355 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2501 5.1305 -4.3256 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8988 8.0009 0.4343 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7686 2.6627 4.9810 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3171 4.0013 9.3007 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 2 3 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 1 0 17 18 2 3 18 19 1 0 19 20 1 0 20 21 2 3 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 2 0 25 27 1 0 22 28 1 0 28 29 2 3 29 30 1 0 30 31 1 0 31 32 1 0 30 33 1 0 33 34 2 3 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 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 43 49 1 0 49 50 2 3 50 51 1 0 51 52 1 0 52 53 1 0 51 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 56 62 1 0 62 63 2 3 63 64 1 0 64 65 1 0 65 66 1 0 65 67 1 0 64 68 1 0 68 69 2 3 69 70 1 0 70 71 1 0 71 72 1 0 72 73 1 0 73 74 1 0 74 75 1 0 75 76 1 0 76 77 2 3 77 78 1 0 78 79 1 0 79 80 1 0 79 81 1 0 81 82 1 0 78 83 1 0 83 84 2 3 84 85 1 0 85 86 1 0 86 87 1 0 85 88 1 0 88 89 2 3 89 90 1 0 90 91 1 0 91 92 1 0 90 93 1 0 93 94 2 3 94 95 1 0 95 96 1 0 95 97 1 0 97 98 2 3 97 99 1 0 93100 1 0 88101 1 0 83102 1 0 76103 1 0 75104 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 1 0 125126 2 0 126127 1 0 127128 2 0 128129 1 0 129130 2 0 120131 1 0 131132 2 3 132133 1 0 133134 1 0 134135 1 0 134136 1 0 133137 1 0 137138 2 3 138139 1 0 132140 1 0 119141 1 0 105142 1 0 70143 1 0 143144 2 3 144145 1 0 145146 1 0 146147 1 0 147148 2 0 148149 1 0 149150 2 0 150151 1 0 151152 2 0 150153 1 0 145154 1 0 154155 2 3 155156 1 0 156157 1 0 157158 1 0 158159 1 0 159160 1 0 160161 1 0 161162 2 3 161163 1 0 156164 1 0 164165 2 3 165166 1 0 166167 1 0 167168 1 0 168169 2 3 168170 1 0 166171 1 0 171172 2 3 172173 1 0 173174 1 0 174175 2 3 175176 1 0 176177 1 0 177178 1 0 177179 1 0 179180 1 0 176181 1 0 181182 2 0 181183 1 0 183184 1 0 184185 1 0 185186 1 0 186187 1 0 187188 1 0 188189 2 3 188190 1 0 174191 1 0 171192 1 0 164193 1 0 154194 1 0 143195 1 0 68196 1 0 62197 1 0 54198 1 0 49199 1 0 41200 1 0 40201 1 0 201202 2 3 202203 1 0 203204 1 0 204205 1 0 203206 1 0 206207 2 3 207208 1 0 202209 1 0 33210 1 0 28211 1 0 20212 1 0 17213 1 0 9214 1 0 6215 1 0 98 5 1 0 110106 1 0 130122 1 0 152147 1 0 187183 1 0 207 11 1 0 189 16 1 0 138 35 1 0 130125 1 0 1216 1 0 1217 1 0 1218 1 0 2219 1 0 2220 1 0 3221 1 1 4222 1 0 4223 1 0 4224 1 0 5225 1 6 8226 1 0 8227 1 0 11228 1 1 12229 1 0 12230 1 0 15231 1 0 15232 1 0 16233 1 6 19234 1 0 19235 1 0 22236 1 1 23237 1 0 23238 1 0 24239 1 0 24240 1 0 27241 1 0 30242 1 6 31243 1 0 31244 1 0 32245 1 0 35246 1 1 36247 1 0 36248 1 0 39249 1 0 39250 1 0 40251 1 0 43252 1 6 44253 1 0 44254 1 0 45255 1 0 45256 1 0 46257 1 0 46258 1 0 47259 1 0 47260 1 0 48261 1 0 48262 1 0 51263 1 6 52264 1 0 52265 1 0 53266 1 0 56267 1 6 57268 1 0 57269 1 0 58270 1 0 58271 1 0 59272 1 0 59273 1 0 60274 1 0 60275 1 0 61276 1 0 61277 1 0 64278 1 6 65279 1 0 66280 1 0 66281 1 0 66282 1 0 67283 1 0 67284 1 0 67285 1 0 70286 1 1 71287 1 0 71288 1 0 74289 1 0 74290 1 0 75291 1 6 78292 1 6 79293 1 1 80294 1 0 80295 1 0 80296 1 0 81297 1 0 81298 1 0 82299 1 0 82300 1 0 82301 1 0 85302 1 1 86303 1 0 86304 1 0 87305 1 0 90306 1 6 91307 1 0 91308 1 0 92309 1 0 95310 1 1 96311 1 0 96312 1 0 96313 1 0 99314 1 0 100315 1 0 101316 1 0 102317 1 0 103318 1 0 106319 1 6 107320 1 0 107321 1 0 108322 1 0 108323 1 0 109324 1 0 109325 1 0 113326 1 1 114327 1 6 115328 1 0 115329 1 0 115330 1 0 116331 1 0 116332 1 0 117333 1 0 117334 1 0 117335 1 0 120336 1 1 121337 1 0 121338 1 0 123339 1 0 124340 1 0 126341 1 0 127342 1 0 128343 1 0 129344 1 0 133345 1 1 134346 1 0 135347 1 0 135348 1 0 135349 1 0 136350 1 0 136351 1 0 136352 1 0 139353 1 0 140354 1 0 141355 1 0 142356 1 0 145357 1 1 146358 1 0 146359 1 0 148360 1 0 149361 1 0 151362 1 0 152363 1 0 153364 1 0 156365 1 6 157366 1 0 157367 1 0 158368 1 0 158369 1 0 159370 1 0 159371 1 0 160372 1 0 162373 1 0 163374 1 0 163375 1 0 166376 1 1 167377 1 0 167378 1 0 169379 1 0 170380 1 0 173381 1 0 173382 1 0 176383 1 1 177384 1 6 178385 1 0 178386 1 0 178387 1 0 179388 1 0 179389 1 0 180390 1 0 180391 1 0 180392 1 0 184393 1 0 184394 1 0 185395 1 0 185396 1 0 186397 1 0 186398 1 0 187399 1 1 190400 1 0 191401 1 0 192402 1 0 193403 1 0 194404 1 0 195405 1 0 196406 1 0 197407 1 0 198408 1 0 199409 1 0 200410 1 0 203411 1 1 204412 1 0 204413 1 0 205414 1 0 208415 1 0 209416 1 0 210417 1 0 211418 1 0 212419 1 0 213420 1 0 214421 1 0 215422 1 0 M END

Standard InCHIKey	LNKLNUAMTRHBLB-IPGAQVEVSA-N
Standard InCHI	InChI=1S/C133H207N37O39S6/c1-14-65(9)102-127(204)143-50-97(179)146-88-58-211-210-57-87-108(185)142-49-96(178)145-78(38-39-99(181)182)111(188)154-84(54-173)118(195)159-91-61-214-212-59-89(158-119(196)85(55-174)156-120(88)197)121(198)149-75(29-20-22-40-134)110(187)153-83(53-172)116(193)148-76(30-21-23-41-135)112(189)164-101(64(7)8)129(206)162-90(122(199)150-79(45-70-34-36-72(176)37-35-70)113(190)147-77(31-24-42-139-133(137)138)109(186)151-81(47-95(136)177)107(184)141-51-98(180)163-104(67(11)16-3)131(208)169-43-25-32-93(169)125(202)160-87)60-213-215-62-92(124(201)167-103(66(10)15-2)130(207)157-86(56-175)117(194)155-82(52-171)115(192)144-69(13)106(183)166-102)161-126(203)94-33-26-44-170(94)132(209)105(68(12)17-4)168-114(191)80(152-128(205)100(63(5)6)165-123(91)200)46-71-48-140-74-28-19-18-27-73(71)74/h18-19,27-28,34-37,48,63-69,75-94,100-105,140,171-176H,14-17,20-26,29-33,38-47,49-62,134-135H2,1-13H3,(H2,136,177)(H,141,184)(H,142,185)(H,143,204)(H,144,192)(H,145,178)(H,146,179)(H,147,190)(H,148,193)(H,149,198)(H,150,199)(H,151,186)(H,152,205)(H,153,187)(H,154,188)(H,155,194)(H,156,197)(H,157,207)(H,158,196)(H,159,195)(H,160,202)(H,161,203)(H,162,206)(H,163,180)(H,164,189)(H,165,200)(H,166,183)(H,167,201)(H,168,191)(H,181,182)(H4,137,138,139)/t65-,66-,67-,68-,69-,75-,76-,77+,78-,79-,80-,81-,82-,83+,84-,85-,86-,87-,88-,89?,90-,91-,92-,93-,94-,100-,101-,102-,103-,104-,105-/m0/s1
SMILES	CC[C@H](C)[C@H]1C(=NCC(=N[C@H]2CSSC[C@H]3C(=NCC(=N[C@@H](CCC(=O)O)C(=N[C@@H](CO)C(=N[C@H]4CSSCC(C(=N[C@@H](CCCCN)C(=N[C@H](CO)C(=N[C@@H](CCCCN)C(=N[C@@H](C(C)C)C(=N[C@@H](CSSC[C@@H](C(=N[C@@H]([C@@H](C)CC)C(=N[C@@H](CO)C(=N[C@@H](CO)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](Cc1c[nH]c5ccccc15)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(=N)O)C(=NCC(=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)N=C([C@H](CO)N=C2O)O)O)O)O)O)O)O

Calculated Properties

Physi-Chem Properties

Molecular Weight:	3138.37	Volume:	2987.209 ? Van der Waals volume.
Dense:	1.051	LogP:	-7.78 ? The logarithm of the n-octanol/water distribution coefficients.
logD7.4:	-2.964 ? The logarithm of the n-octanol/water distribution coefficient at pH=7.4.	LogS:	-5.905 ? The logarithm of aqueous solubility value.
Rotatable Bonds:	37.0	Rigid Bonds:	134.0
TPSA:	1285.63 ? Topological Polar Surface Area.	H-Bond Acceptor:	76.0
H-Bond Donor:	46.0	Rings:	10.0
Heavy Atoms:	82.0

MedChem Properties

QED Drug-Likeness Score:	0.008	GASA:	1.0 ? GASA represents the probability of being difficult to synthesize, ranging from 0 to 1.
Synthetic Accessibility Score:	9.926	Fsp³:	0.647
MCE-18:	338.356 ? 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:	0.288 ? The fluc inhibitor value is the probability of being fLuc inhibitors, within the range of 0 to 1.
Blue fluorescence:	0.341 ? The blue fluorescence value is the probability of being blue fluorescence, within the range of 0 to 1	Green fluorescence:	0.347 ? The green fluorescence value is the probability of being green fluorescence, within the range of 0 to 1
Reactive compounds:	0.792	Promiscuous compounds:	0.164

ADMET Properties (ADMETlab3.0)

ADMET: Absorption

Caco-2 Permeability:	-6.257	MDCK Permeability:	-5.561
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:	0.44
Plasma Protein Binding (PPB):	-6.342%	Volume Distribution (VD):	-0.722
Fu:	163.999% ? The fraction unbound in plasms.	OATP1B1 inhibitor:	1.0
OATP1B3 inhibitor:	1.0	BCRP inhibitor:	0.0
BSEP inhibitor:	0.031

ADMET: Metabolism

CYP1A2-inhibitor:	0.0	CYP1A2-substrate:	0.0
CYP2C19-inhibitor:	0.996	CYP2C19-substrate:	0.0
CYP2C9-inhibitor:	0.007	CYP2C9-substrate:	0.0
CYP2D6-inhibitor:	0.001	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):

-4.184

Half-life (T1/2):

10.58

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:	0.944
Maximum Recommended Daily Dose:	0.0	Skin Sensitization:	1.0
Carcinogencity:	0.97	Eye Corrosion:	0.0
Eye Irritation:	0.0	Respiratory Toxicity:	0.035
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:	-0.4 ? 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:	3.193 ? 48 hour Tetrahymena pyriformis IGC50. The unit of IGC50 is -log10[(mg/L)/(1000*MW)].
LC50DM:	5.734 ? 48 hour Daphnia magna LC50. The unit of LC50DM is -log10[(mg/L)/(1000*MW)].	LC50FM:	4.149 ? 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
NPO40393	Viola inconspicua	Species	Violaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[31464123]
NPO40393	Viola inconspicua	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
MIC	2

Activity Type	# Activity
Organism	2

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
NPT173	Organism	Klebsiella pneumoniae	Klebsiella pneumoniae	MIC	<	12500.0	nM	PMID[31464123]
NPT19	Organism	Escherichia coli	Escherichia coli	MIC	=	5000.0	nM	PMID[31464123]

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 NPC486514 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	28482
0.1-0.2	20236
0.2-0.3	782
0.3-0.4	206
0.4-0.5	83
0.5-0.6	24
0.6-0.7	25
0.7-0.8	0
0.8-0.85	3
0.85-0.9	1
0.9-0.95	1
0.95-1	3

Similarity Score	Similarity Level	Natural Product ID
1.0	High Similarity	NPC486506
1.0	High Similarity	NPC485247
0.9869	High Similarity	NPC477635
0.9264	High Similarity	NPC329843
0.8988	High Similarity	NPC486517
0.8263	Intermediate Similarity	NPC484965
0.8025	Intermediate Similarity	NPC477632
0.8025	Intermediate Similarity	NPC486505
0.7988	Intermediate Similarity	NPC486515
0.7636	Intermediate Similarity	NPC486507
0.7636	Intermediate Similarity	NPC485115
0.7528	Intermediate Similarity	NPC477633
0.7456	Intermediate Similarity	NPC484365
0.7412	Intermediate Similarity	NPC484964
0.7391	Intermediate Similarity	NPC489512
0.7293	Intermediate Similarity	NPC477634
0.7278	Intermediate Similarity	NPC485244
0.7273	Intermediate Similarity	NPC479082
0.7222	Intermediate Similarity	NPC485114
0.7166	Intermediate Similarity	NPC479083
0.6977	Remote Similarity	NPC485246
0.6949	Remote Similarity	NPC486503
0.6919	Remote Similarity	NPC484963
0.6914	Remote Similarity	NPC485243
0.6893	Remote Similarity	NPC485125
0.6842	Remote Similarity	NPC486513
0.6839	Remote Similarity	NPC485245
0.6704	Remote Similarity	NPC479141
0.6686	Remote Similarity	NPC482981
0.6667	Remote Similarity	NPC329855
0.6667	Remote Similarity	NPC486508
0.6648	Remote Similarity	NPC484078
0.6576	Remote Similarity	NPC489511
0.6552	Remote Similarity	NPC480594
0.6505	Remote Similarity	NPC329847
0.6484	Remote Similarity	NPC484363
0.6477	Remote Similarity	NPC320968
0.6343	Remote Similarity	NPC481408
0.6283	Remote Similarity	NPC479128
0.6237	Remote Similarity	NPC484362
0.6117	Remote Similarity	NPC480533
0.6114	Remote Similarity	NPC489215
0.6054	Remote Similarity	NPC489217
0.6038	Remote Similarity	NPC480595
0.6023	Remote Similarity	NPC485116
0.5897	Remote Similarity	NPC489216
0.5891	Remote Similarity	NPC486504
0.5885	Remote Similarity	NPC479872
0.565	Remote Similarity	NPC484874
0.5619	Remote Similarity	NPC480596
0.5584	Remote Similarity	NPC480440
0.5556	Remote Similarity	NPC480529
0.5542	Remote Similarity	NPC489555
0.5506	Remote Similarity	NPC75634
0.5449	Remote Similarity	NPC479574
0.5442	Remote Similarity	NPC478504
0.5361	Remote Similarity	NPC483985
0.5333	Remote Similarity	NPC480528
0.5311	Remote Similarity	NPC480530
0.5207	Remote Similarity	NPC325976
0.5207	Remote Similarity	NPC326363
0.5189	Remote Similarity	NPC485242
0.5156	Remote Similarity	NPC484364
0.5137	Remote Similarity	NPC479131
0.5126	Remote Similarity	NPC489225
0.5106	Remote Similarity	NPC481409
0.5088	Remote Similarity	NPC489549
0.508	Remote Similarity	NPC329295
0.5079	Remote Similarity	NPC153400

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC486514 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.5 or Top200).

range	Tanimoto Coefficient
0-0.1	4458
0.1-0.2	4531
0.2-0.3	129
0.3-0.4	26
0.4-0.5	3
0.5-0.6	2
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
0.5057	Remote Similarity	NPD7970	Phase 4
0.5057	Remote Similarity	NPD7971	Clinical (unspecified phase)

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