NPASS Compound

Natural Product: NPC479083

Natural Product ID	NPC479083
Common Name ? The InCHIKey will be temporarily assigned as the "Common Name" if no IUPAC name or alternative short name is available.	NBLTXINQTJDPAB-PFJGMMEWSA-N
IUPAC Name	n.a.
Synonyms
Synthetic Gene Cluster	n.a.
ChEMBL Identifier	n.a.
PubChem CID	46883522
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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0 0 0 0 0 0 0 -6.9754 5.5355 -1.5629 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5832 5.0806 -3.2779 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9818 7.2003 -1.4758 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3052 8.4940 -3.2884 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9271 9.1064 -6.0193 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3616 8.8300 -7.9279 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3074 7.5623 -7.5618 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7912 6.5964 -5.3756 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9408 8.2200 -0.3294 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7119 9.8831 -1.0118 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7404 8.8562 1.6126 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1426 10.5550 1.0638 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5316 9.0861 1.0315 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8789 10.8570 0.9066 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8698 10.6695 -1.2374 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3223 9.4603 -2.3103 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5291 11.9077 -2.9074 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6709 11.2377 -4.8077 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4783 9.9155 -4.4681 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0701 11.4991 -5.0137 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7768 12.5972 -1.7856 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5771 12.4806 -2.3201 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2446 13.7955 0.4478 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0325 13.6709 -0.5984 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6807 14.3153 -2.1237 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6030 15.3235 -0.6452 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5879 15.7237 -1.5151 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 14.3202 -2.2566 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0057 14.9514 -0.6771 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0765 12.2270 0.6427 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9451 9.7871 1.9596 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4739 11.3588 2.9092 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4905 9.8243 1.8674 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7705 9.7681 3.4742 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4789 12.0293 3.4206 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0752 11.5602 0.9981 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9848 12.6268 -0.0189 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7435 11.7025 -0.5584 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6064 12.7646 -1.5391 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4619 10.2865 -2.3058 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8888 11.0428 -2.8873 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1964 8.9463 -1.8124 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7251 7.4271 -2.5774 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9646 6.4027 -1.3251 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2918 4.2507 -4.2028 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6938 5.4688 -1.7650 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9841 3.4171 -1.8870 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5052 3.1526 -3.6365 H 0 0 0 0 0 0 0 0 0 0 0 0 15.6943 4.4125 -3.2209 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9525 6.4545 -3.6035 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0986 5.4046 -4.7538 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1321 6.6760 -3.8844 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2548 1.2317 -2.1664 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9036 0.5909 -2.4198 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9858 2.4157 1.2704 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8250 1.1736 -2.3891 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0082 4.4721 -0.4961 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2540 9.3685 1.1493 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8059 12.8649 -1.2077 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2061 9.4163 0.7148 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3726 9.0099 -3.5217 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5892 6.3536 0.2565 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6022 0.7022 3.0776 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2970 3.7212 3.7365 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0698 2.6562 4.8755 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7022 2.0629 2.7917 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9146 3.4504 1.9913 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6351 4.9162 3.8795 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9672 3.9880 2.9773 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9389 2.5807 5.3386 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4494 4.1149 4.2377 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8513 4.0592 7.4620 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6731 3.9022 7.4580 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4543 0.3482 4.8479 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4660 1.9385 1.0621 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1613 -2.8918 -3.3726 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0093 -3.0055 -5.0205 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2132 -7.2436 -3.6837 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2135 -6.6460 -6.6687 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6307 -6.8423 -5.6636 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5634 -9.0344 -6.1502 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3947 -9.1005 -4.9724 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8580 -9.3782 -3.9985 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3588 -10.4932 -5.3036 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3665 -9.0547 -7.3273 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0370 -8.1408 -8.1363 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9090 -9.9344 -7.8115 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1972 -7.7340 -5.4889 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5225 -5.3570 -7.2259 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1545 -6.0361 -7.1245 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7599 -7.4983 -8.5669 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4179 -9.3418 -10.1382 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8512 -10.2461 -10.4493 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7380 -9.3068 -9.1816 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3613 -7.4726 -7.6225 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9995 -8.3801 -3.8310 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6184 -8.2939 -5.3403 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2051 -8.0315 -6.3098 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8885 -10.4611 -4.5459 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8256 -10.3703 -6.3529 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4412 -10.1532 -4.4028 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3487 -10.0465 -6.1781 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5700 -12.4900 -4.5295 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3642 -12.5896 -8.2571 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2885 -14.6510 -6.3521 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2252 -13.7878 -7.8593 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3189 -8.3922 0.1751 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3577 -10.3372 -0.9429 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9020 -10.0526 0.7444 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4665 -11.5003 -1.1636 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3890 -7.9761 -0.6011 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7999 -9.3462 -3.0078 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8050 -4.0380 -4.7858 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2603 -8.7155 -3.6504 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3991 -5.9888 -2.5397 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0162 -2.7575 -5.8783 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5147 -3.5769 -3.7328 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9440 -0.0114 0.6709 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8929 -4.4175 3.0689 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0264 -3.8148 8.1040 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6847 1.7258 11.7241 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2162 -0.0521 11.9684 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1746 -0.5953 10.7050 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4858 0.1694 12.1738 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3405 2.0836 8.5838 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6367 -2.2974 6.0688 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0391 -4.6844 6.1515 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5327 -2.9533 0.3587 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9073 -7.4807 4.8538 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8930 -4.3786 4.0361 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2278 -6.3824 5.2158 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6667 -6.4684 4.3289 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6893 -8.1667 4.2437 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2234 -4.3109 3.0501 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8116 -2.6412 5.6015 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8463 -2.0009 3.9547 H 0 0 0 0 0 0 0 0 0 0 0 0 16.0071 -3.2610 3.9051 H 0 0 0 0 0 0 0 0 0 0 0 0 17.1684 -6.8040 4.7059 H 0 0 0 0 0 0 0 0 0 0 0 0 16.8934 -8.0581 6.6938 H 0 0 0 0 0 0 0 0 0 0 0 0 15.2559 -7.5022 7.0164 H 0 0 0 0 0 0 0 0 0 0 0 0 16.9180 -6.3305 8.1297 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1858 -9.0278 3.1122 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1386 -5.4392 7.0383 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2098 -6.1762 2.2830 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3484 -5.2597 -0.3978 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8400 -3.8438 0.9313 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 2 3 18 19 1 0 19 20 1 0 20 21 2 3 21 22 1 0 22 23 1 0 23 24 2 3 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 2 3 32 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 36 37 2 0 36 38 1 0 33 39 1 0 39 40 2 3 40 41 1 0 41 42 1 0 42 43 2 3 43 44 1 0 44 45 1 0 45 46 1 0 46 47 1 0 47 48 1 0 48 49 1 0 44 50 1 0 50 51 2 0 50 52 1 0 52 53 1 0 53 54 1 0 54 55 1 0 55 56 1 0 56 57 1 0 57 58 2 3 58 59 1 0 59 60 1 0 60 61 1 0 61 62 1 0 62 63 1 0 63 64 1 0 64 65 1 0 65 66 2 3 66 67 1 0 67 68 1 0 68 69 1 0 69 70 2 0 70 71 1 0 71 72 1 0 72 73 2 0 73 74 1 0 74 75 2 0 75 76 1 0 76 77 2 0 67 78 1 0 78 79 2 0 78 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 1 0 88 90 1 0 87 91 1 0 91 92 2 3 92 93 1 0 93 94 1 0 94 95 1 0 94 96 1 0 93 97 1 0 97 98 2 3 98 99 1 0 99100 1 0 100101 1 0 100102 1 0 99103 1 0 103104 2 0 103105 1 0 105106 1 0 106107 1 0 107108 1 0 108109 1 0 109110 1 0 110111 2 3 111112 1 0 112113 1 0 113114 2 3 114115 1 0 115116 1 0 116117 1 0 116118 1 0 115119 1 0 119120 2 3 120121 1 0 121122 1 0 122123 2 3 122124 1 0 119125 1 0 113126 1 0 110127 1 0 97128 1 0 91129 1 0 85130 1 0 65131 1 0 64132 1 0 132133 2 3 133134 1 0 134135 1 0 135136 1 0 136137 1 0 137138 1 0 138139 1 0 139140 2 3 139141 1 0 134142 1 0 142143 2 3 143144 1 0 133145 1 0 59146 1 0 146147 2 3 147148 1 0 148149 1 0 149150 2 3 150151 1 0 151152 1 0 152153 1 0 153154 1 0 153155 1 0 151156 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 158166 1 0 166167 2 3 167168 1 0 168169 1 0 169170 1 0 170171 1 0 171172 1 0 172173 1 0 173174 2 3 173175 1 0 168176 1 0 176177 2 3 177178 1 0 178179 1 0 179180 1 0 178181 1 0 181182 2 3 181183 1 0 176184 1 0 166185 1 0 156186 1 0 149187 1 0 146188 1 0 57189 1 0 42190 1 0 39191 1 0 31192 1 0 30193 1 0 193194 2 3 194195 1 0 195196 1 0 194197 1 0 23198 1 0 20199 1 0 17200 1 0 14201 1 0 8202 1 0 202203 2 3 203204 1 0 204205 1 0 205206 1 0 204207 1 0 207208 2 3 208209 1 0 209210 1 0 210211 1 0 209212 1 0 212213 2 3 213214 1 0 214215 1 0 215216 1 0 214217 1 0 217218 2 0 217219 1 0 212220 1 0 207221 1 0 202222 1 0 6223 1 0 123 5 1 0 165160 1 0 182 13 1 0 143 25 1 0 56 52 1 0 77 69 1 0 84 80 1 0 109105 1 0 77 72 1 0 1224 1 0 1225 1 0 1226 1 0 2227 1 0 2228 1 0 3229 1 6 4230 1 0 4231 1 0 4232 1 0 5233 1 6 8234 1 1 9235 1 0 9236 1 0 12237 1 0 12238 1 0 13239 1 1 16240 1 0 16241 1 0 19242 1 0 19243 1 0 22244 1 0 22245 1 0 25246 1 1 26247 1 0 26248 1 0 29249 1 0 29250 1 0 30251 1 6 33252 1 1 34253 1 0 34254 1 0 35255 1 0 35256 1 0 38257 1 0 41258 1 0 41259 1 0 44260 1 6 45261 1 0 45262 1 0 46263 1 0 46264 1 0 47265 1 0 47266 1 0 48267 1 0 48268 1 0 49269 1 0 49270 1 0 53271 1 0 53272 1 0 54273 1 0 54274 1 0 55275 1 0 55276 1 0 56277 1 6 59278 1 6 60279 1 0 60280 1 0 63281 1 0 63282 1 0 64283 1 1 67284 1 6 68285 1 0 68286 1 0 70287 1 0 71288 1 0 73289 1 0 74290 1 0 75291 1 0 76292 1 0 81293 1 0 81294 1 0 82295 1 0 82296 1 0 83297 1 0 83298 1 0 84299 1 6 87300 1 6 88301 1 6 89302 1 0 89303 1 0 89304 1 0 90305 1 0 93306 1 6 94307 1 0 95308 1 0 95309 1 0 95310 1 0 96311 1 0 96312 1 0 96313 1 0 99314 1 1 100315 1 6 101316 1 0 101317 1 0 101318 1 0 102319 1 0 106320 1 0 106321 1 0 107322 1 0 107323 1 0 108324 1 0 108325 1 0 109326 1 6 112327 1 0 112328 1 0 115329 1 6 116330 1 0 117331 1 0 117332 1 0 117333 1 0 118334 1 0 118335 1 0 118336 1 0 121337 1 0 121338 1 0 124339 1 0 125340 1 0 126341 1 0 127342 1 0 128343 1 0 129344 1 0 130345 1 0 131346 1 0 134347 1 6 135348 1 0 135349 1 0 136350 1 0 136351 1 0 137352 1 0 137353 1 0 138354 1 0 140355 1 0 141356 1 0 141357 1 0 144358 1 0 145359 1 0 148360 1 0 148361 1 0 151362 1 1 152363 1 0 152364 1 0 153365 1 0 154366 1 0 154367 1 0 154368 1 0 155369 1 0 155370 1 0 155371 1 0 158372 1 6 159373 1 0 159374 1 0 161375 1 0 162376 1 0 163377 1 0 164378 1 0 165379 1 0 168380 1 1 169381 1 0 169382 1 0 170383 1 0 170384 1 0 171385 1 0 171386 1 0 172387 1 0 174388 1 0 175389 1 0 175390 1 0 178391 1 1 179392 1 0 179393 1 0 180394 1 0 183395 1 0 184396 1 0 185397 1 0 186398 1 0 187399 1 0 188400 1 0 189401 1 0 190402 1 0 191403 1 0 192404 1 0 195405 1 0 195406 1 0 196407 1 0 196408 1 0 197409 1 0 198410 1 0 199411 1 0 200412 1 0 201413 1 0 204414 1 1 205415 1 0 205416 1 0 206417 1 0 209418 1 6 210419 1 0 210420 1 0 211421 1 0 214422 1 6 215423 1 0 215424 1 0 216425 1 0 219426 1 0 220427 1 0 221428 1 0 222429 1 0 223430 1 0 M END

Standard InCHIKey	NBLTXINQTJDPAB-PFJGMMEWSA-N
Standard InCHI	InChI=1S/C134H207N41O42S6/c1-11-67(8)105-127(211)167-90(121(205)162-81(54-176)115(199)161-82(55-177)116(200)163-84(57-179)132(216)217)63-223-218-58-85-109(193)146-48-96(184)144-47-95(183)145-49-97(185)154-88-61-221-220-60-87(153-94(182)45-136)118(202)157-76(34-35-102(190)191)108(192)147-50-98(186)151-77(28-17-18-36-135)129(213)173-39-22-32-92(173)123(207)166-86(110(194)148-51-99(187)152-78(42-64(2)3)113(197)158-79(43-70-24-13-12-14-25-70)114(198)155-74(29-19-37-141-133(137)138)111(195)160-83(56-178)117(201)164-85)59-219-222-62-89(165-112(196)75(156-119(88)203)30-20-38-142-134(139)140)120(204)159-80(44-71-46-143-73-27-16-15-26-72(71)73)130(214)174-40-23-33-93(174)124(208)171-106(68(9)180)128(212)170-104(66(6)7)126(210)172-107(69(10)181)131(215)175-41-21-31-91(175)122(206)149-52-100(188)168-103(65(4)5)125(209)150-53-101(189)169-105/h12-16,24-27,46,64-69,74-93,103-107,143,176-181H,11,17-23,28-45,47-63,135-136H2,1-10H3,(H,144,184)(H,145,183)(H,146,193)(H,147,192)(H,148,194)(H,149,206)(H,150,209)(H,151,186)(H,152,187)(H,153,182)(H,154,185)(H,155,198)(H,156,203)(H,157,202)(H,158,197)(H,159,204)(H,160,195)(H,161,199)(H,162,205)(H,163,200)(H,164,201)(H,165,196)(H,166,207)(H,167,211)(H,168,188)(H,169,189)(H,170,212)(H,171,208)(H,172,210)(H,190,191)(H,216,217)(H4,137,138,141)(H4,139,140,142)/t67-,68+,69+,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,103-,104-,105-,106-,107-/m0/s1
SMILES	CC[C@H](C)[C@H]1C(=N[C@@H](CSSC[C@H]2C(=NCC(=NCC(=NCC(=N[C@H]3CSSC[C@@H](C(=N[C@@H](CCC(=O)O)C(=NCC(=N[C@@H](CCCCN)C(=O)N4CCC[C@H]4C(=N[C@@H](CSSC[C@@H](C(=N[C@@H](Cc4c[nH]c5ccccc45)C(=O)N4CCC[C@H]4C(=N[C@@H]([C@@H](C)O)C(=N[C@@H](C(C)C)C(=N[C@@H]([C@@H](C)O)C(=O)N4CCC[C@H]4C(=NCC(=N[C@@H](C(C)C)C(=NCC(=N1)O)O)O)O)O)O)O)O)N=C([C@H](CCCNC(=N)N)N=C3O)O)C(=NCC(=N[C@@H](CC(C)C)C(=N[C@@H](Cc1ccccc1)C(=N[C@@H](CCCNC(=N)N)C(=N[C@@H](CO)C(=N2)O)O)O)O)O)O)O)O)O)O)N=C(CN)O)O)O)O)O)C(=N[C@@H](CO)C(=N[C@@H](CO)C(=N[C@@H](CO)C(=O)O)O)O)O)O

Calculated Properties

Physi-Chem Properties

Molecular Weight:	3254.36	Volume:	3066.953 ? Van der Waals volume.
Dense:	1.061	LogP:	-8.275 ? The logarithm of the n-octanol/water distribution coefficients.
logD7.4:	-3.593 ? The logarithm of the n-octanol/water distribution coefficient at pH=7.4.	LogS:	-6.928 ? The logarithm of aqueous solubility value.
Rotatable Bonds:	42.0	Rigid Bonds:	138.0
TPSA:	1393.65 ? Topological Polar Surface Area.	H-Bond Acceptor:	83.0
H-Bond Donor:	50.0	Rings:	9.0
Heavy Atoms:	89.0

MedChem Properties

QED Drug-Likeness Score:	0.009	GASA:	1.0 ? GASA represents the probability of being difficult to synthesize, ranging from 0 to 1.
Synthetic Accessibility Score:	9.96	Fsp³:	0.627
MCE-18:	343.771 ? 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:	0.353 ? The fluc inhibitor value is the probability of being fLuc inhibitors, within the range of 0 to 1.
Blue fluorescence:	0.336 ? The blue fluorescence value is the probability of being blue fluorescence, within the range of 0 to 1	Green fluorescence:	0.334 ? The green fluorescence value is the probability of being green fluorescence, within the range of 0 to 1
Reactive compounds:	0.79	Promiscuous compounds:	0.216

ADMET Properties (ADMETlab3.0)

ADMET: Absorption

Caco-2 Permeability:	-6.284	MDCK Permeability:	-5.448
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:	0.984
Plasma Protein Binding (PPB):	-40.396%	Volume Distribution (VD):	-1.024
Fu:	250.009% ? 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:	0.994	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):

-4.488

Half-life (T1/2):

10.979

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:	0.642
Maximum Recommended Daily Dose:	0.014	Skin Sensitization:	1.0
Carcinogencity:	0.955	Eye Corrosion:	0.0
Eye Irritation:	0.0	Respiratory Toxicity:	0.878
Drug-induced Neurotoxicity:	0.0	Ototoxicity:	1.0
Hematotoxicity:	0.157	Drug-induced Nephrotoxicity:	1.0
Genotoxicity:	1.0	RPMI-8226 Immunitoxicity:	0.0
A549 Cytotoxicity:	0.0	Hek293 Cytotoxicity:	0.0
BCF:	-0.39 ? 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:	3.037 ? 48 hour Tetrahymena pyriformis IGC50. The unit of IGC50 is -log10[(mg/L)/(1000*MW)].
LC50DM:	5.615 ? 48 hour Daphnia magna LC50. The unit of LC50DM is -log10[(mg/L)/(1000*MW)].	LC50FM:	4.144 ? 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
NPO19870	Momordica cochinchinensis	Species	Cucurbitaceae	Eukaryota	Seeds	n.a.	n.a.	PMID[19711988]
NPO19870	Momordica cochinchinensis	Species	Cucurbitaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO19870	Momordica cochinchinensis	Species	Cucurbitaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO19870	Momordica cochinchinensis	Species	Cucurbitaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO19870	Momordica cochinchinensis	Species	Cucurbitaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO19870	Momordica cochinchinensis	Species	Cucurbitaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]

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
Survival	2

Activity Type	# Activity
Cell line	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

In vivo activity

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT1524	Cell line	MM96L	Homo sapiens	Survival	=	51.0	%	PMID[19711988]
NPT1523	Cell line	NFF	Homo sapiens	Survival	=	86.0	%	PMID[19711988]

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 NPC479083 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	32350
0.1-0.2	16441
0.2-0.3	759
0.3-0.4	177
0.4-0.5	69
0.5-0.6	27
0.6-0.7	20
0.7-0.8	0
0.8-0.85	1
0.85-0.9	0
0.9-0.95	0
0.95-1	1

Similarity Score	Similarity Level	Natural Product ID
0.9651	High Similarity	NPC479082
0.8156	Intermediate Similarity	NPC329855
0.7989	Intermediate Similarity	NPC329847
0.7943	Intermediate Similarity	NPC485125
0.7714	Intermediate Similarity	NPC486508
0.7697	Intermediate Similarity	NPC486503
0.7306	Intermediate Similarity	NPC486517
0.7166	Intermediate Similarity	NPC486506
0.7166	Intermediate Similarity	NPC485247
0.7166	Intermediate Similarity	NPC486514
0.7158	Intermediate Similarity	NPC485244
0.7151	Intermediate Similarity	NPC477635
0.7135	Intermediate Similarity	NPC329843
0.7059	Intermediate Similarity	NPC486515
0.7056	Intermediate Similarity	NPC485246
0.6902	Remote Similarity	NPC485243
0.6831	Remote Similarity	NPC485245
0.6813	Remote Similarity	NPC486507
0.68	Remote Similarity	NPC486504
0.6635	Remote Similarity	NPC480594
0.6578	Remote Similarity	NPC484365
0.6505	Remote Similarity	NPC477632
0.6486	Remote Similarity	NPC320968
0.6452	Remote Similarity	NPC485115
0.6417	Remote Similarity	NPC486505
0.64	Remote Similarity	NPC477634
0.6378	Remote Similarity	NPC486513
0.635	Remote Similarity	NPC477633
0.6327	Remote Similarity	NPC489511
0.6262	Remote Similarity	NPC489512
0.6244	Remote Similarity	NPC484965
0.6198	Remote Similarity	NPC484964
0.619	Remote Similarity	NPC484963
0.6082	Remote Similarity	NPC489217
0.6073	Remote Similarity	NPC482981
0.5892	Remote Similarity	NPC485114
0.5855	Remote Similarity	NPC484364
0.5845	Remote Similarity	NPC480533
0.5815	Remote Similarity	NPC75634
0.5795	Remote Similarity	NPC484078
0.5639	Remote Similarity	NPC480595
0.5622	Remote Similarity	NPC479141
0.5615	Remote Similarity	NPC484874
0.5598	Remote Similarity	NPC479128
0.5539	Remote Similarity	NPC484362
0.552	Remote Similarity	NPC480596
0.5438	Remote Similarity	NPC480530
0.5422	Remote Similarity	NPC479872
0.5403	Remote Similarity	NPC489216
0.5361	Remote Similarity	NPC485113
0.5318	Remote Similarity	NPC480529
0.5318	Remote Similarity	NPC480528
0.5305	Remote Similarity	NPC489215
0.5291	Remote Similarity	NPC484363
0.5279	Remote Similarity	NPC481408
0.5278	Remote Similarity	NPC485124
0.5261	Remote Similarity	NPC480440
0.5258	Remote Similarity	NPC485242
0.5211	Remote Similarity	NPC485116
0.5169	Remote Similarity	NPC483985
0.5167	Remote Similarity	NPC479574
0.5087	Remote Similarity	NPC478504

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC479083 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.5 or Top200).

range	Tanimoto Coefficient
0-0.1	4976
0.1-0.2	4017
0.2-0.3	132
0.3-0.4	20
0.4-0.5	5
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