NPASS Compound

Natural Product: NPC303069

Natural Product ID	NPC303069
Common Name ? The InCHIKey will be temporarily assigned as the "Common Name" if no IUPAC name or alternative short name is available.	Parvispinoside A
IUPAC Name	n.a.
Synonyms
Synthetic Gene Cluster	n.a.
ChEMBL Identifier	CHEMBL525242
PubChem CID	11693833
Chemical Classification	CHEMONTID:0000000 [Organic compounds] [CHEMONTID:0000012] Lipids and lipid-like molecules [CHEMONTID:0000258] Steroids and steroid derivatives [CHEMONTID:0001013] Steroidal glycosides [CHEMONTID:0002364] Steroidal saponins

The Chemical Classification was calculated by Classyfire, a software for chemical taxonomy calculation. Reference: DOI:10.1186/s13321-016-0174-y.

Chemical Representations

RDKit 3D 179188 0 0 0 0 0 0 0 0999 V2000 11.9657 -0.6608 -2.8573 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6568 -0.1869 -2.0847 C 0 0 2 0 0 0 0 0 0 0 0 0 10.6606 1.2707 -2.1411 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6499 2.1525 -1.6499 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1718 2.3965 -0.2862 C 0 0 2 0 0 0 0 0 0 0 0 0 8.5311 1.3772 0.5338 C 0 0 1 0 0 0 0 0 0 0 0 0 9.4536 1.0122 1.6907 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3355 2.0721 1.1906 C 0 0 1 0 0 0 0 0 0 0 0 0 7.4626 3.4866 0.7123 C 0 0 2 0 0 0 0 0 0 0 0 0 6.0282 3.9624 0.4358 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1773 2.8538 0.9946 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8269 2.7162 0.3437 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8761 3.7602 0.9517 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6008 3.6856 0.1270 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9916 2.3303 0.2791 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3238 2.2187 -0.4150 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0169 0.9142 -0.2288 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0131 -0.2185 -0.4936 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2382 -0.0630 0.2790 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9538 1.2267 -0.1361 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1949 1.2086 -1.6039 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2138 1.3960 0.6292 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1049 0.2013 0.5340 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4289 0.4453 1.2254 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0384 1.6439 0.5950 C 0 0 2 0 0 0 0 0 0 0 0 0 6.0832 1.4922 -0.8985 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5933 -1.4432 -0.0612 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0053 0.7885 -1.2127 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2451 0.4313 -0.7158 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.3675 1.2919 -1.2302 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.7050 0.5820 -1.0946 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.5985 -0.6264 -0.1962 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.4135 -1.4804 -0.5122 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.7960 -2.7248 -1.3333 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6929 -3.5088 -0.6847 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4911 -0.8313 -1.3392 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7304 -1.3708 -0.2576 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.5392 -1.3211 0.9166 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.9473 -1.1689 0.4991 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.8958 -2.1813 1.0108 C 0 0 2 0 0 0 0 0 0 0 0 0 -9.0477 -3.5226 0.9197 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.0633 -3.3258 2.0403 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.3833 -4.6386 2.3813 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4821 -4.4424 3.4270 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1727 -2.3990 1.6711 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.8315 -4.6199 1.0450 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.9353 -2.4501 0.1862 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.1228 -2.8153 0.8186 C 0 0 1 0 0 0 0 0 0 0 0 0 -13.3024 -1.9577 0.5918 C 0 0 1 0 0 0 0 0 0 0 0 0 -13.9558 -2.1483 -0.7482 C 0 0 2 0 0 0 0 0 0 0 0 0 -13.3876 -3.3870 -1.4395 C 0 0 1 0 0 0 0 0 0 0 0 0 -13.3594 -4.4420 -0.3357 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.3205 -4.1522 0.4842 O 0 0 0 0 0 0 0 0 0 0 0 0 -14.1214 -3.7571 -2.5351 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.7710 -1.0843 -1.6114 O 0 0 0 0 0 0 0 0 0 0 0 0 -14.3045 -2.2329 1.5669 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.3406 0.1590 0.6128 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.5064 0.8549 -0.5400 C 0 0 1 0 0 0 0 0 0 0 0 0 -11.0130 1.0070 -0.8222 C 0 0 1 0 0 0 0 0 0 0 0 0 -11.5924 2.1495 -0.0597 C 0 0 2 0 0 0 0 0 0 0 0 0 -10.7766 3.4078 -0.2476 C 0 0 2 0 0 0 0 0 0 0 0 0 -9.3280 3.0740 0.0254 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.9569 3.0983 1.4670 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3937 2.0849 2.2557 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.9181 2.0357 -0.7307 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.1886 4.4729 0.5118 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.8124 1.8976 1.2907 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.2178 1.2632 -2.1785 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1547 0.2567 -2.3563 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3291 2.4884 -0.5070 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2716 3.5011 -0.3746 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3082 2.9478 0.4171 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6357 -0.9175 -0.8047 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5856 -0.7338 0.0810 O 0 0 0 0 0 0 0 0 0 0 0 0 12.8878 -1.0073 0.0205 C 0 0 1 0 0 0 0 0 0 0 0 0 13.7079 0.1558 0.5507 C 0 0 1 0 0 0 0 0 0 0 0 0 14.9695 -0.3971 1.1599 C 0 0 2 0 0 0 0 0 0 0 0 0 15.3865 -1.6975 0.4967 C 0 0 1 0 0 0 0 0 0 0 0 0 14.2858 -2.7360 0.6254 C 0 0 1 0 0 0 0 0 0 0 0 0 14.5683 -3.7903 1.6418 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7554 -4.4287 1.3396 O 0 0 0 0 0 0 0 0 0 0 0 0 13.0760 -2.1118 0.9601 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7520 -1.5323 -0.8193 O 0 0 0 0 0 0 0 0 0 0 0 0 14.8006 -0.5703 2.5259 O 0 0 0 0 0 0 0 0 0 0 0 0 14.0059 1.0063 -0.4989 O 0 0 0 0 0 0 0 0 0 0 0 0 12.0188 -1.7206 -2.7131 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7859 -0.0082 -2.6456 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7172 -0.5173 -3.9577 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8630 -0.6540 -2.7422 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6843 1.6651 -1.7270 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8639 1.5404 -3.2763 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6926 2.0200 -2.3311 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9263 3.2287 -2.0768 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1986 0.4689 0.0314 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4944 -0.0794 1.8442 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0766 1.4580 2.6275 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4973 1.3445 1.4687 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3350 1.9548 2.2710 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8718 4.1692 1.4892 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8474 4.0871 -0.6485 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8390 4.9445 0.9026 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1667 2.9145 2.0823 H 0 0 0 0 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0 0 -11.8878 -2.8115 1.9045 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.0755 -0.9095 0.7464 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.0440 -2.3272 -0.6677 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.3255 -3.1568 -1.6645 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.2079 -5.4528 -0.7711 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.3733 -4.3813 0.1585 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.8043 -4.4036 -2.2477 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.6037 -0.6730 -1.8870 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.0452 -3.0119 2.0937 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2054 0.1096 -1.3787 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.5424 0.0844 -0.5929 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.6041 2.3492 -0.4880 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8777 3.7074 -1.3238 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7923 4.0352 -0.3929 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8328 3.2382 1.5119 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3321 4.0590 1.9328 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6853 2.3483 3.1732 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.0206 4.3185 0.9977 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.7868 0.9545 1.5471 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5456 0.8654 -2.7679 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8758 0.9283 -3.0483 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4283 2.2208 0.4482 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5401 3.8136 0.0071 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6474 -1.0490 -0.3166 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7280 -2.0779 -1.1724 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3426 -1.3980 -0.8833 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1199 0.7565 1.2809 H 0 0 0 0 0 0 0 0 0 0 0 0 15.7947 0.3372 0.9803 H 0 0 0 0 0 0 0 0 0 0 0 0 16.2610 -2.0832 1.0579 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1524 -3.1991 -0.3661 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5847 -3.3555 2.6746 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6993 -4.4874 1.6355 H 0 0 0 0 0 0 0 0 0 0 0 0 16.0052 -4.9889 2.1305 H 0 0 0 0 0 0 0 0 0 0 0 0 15.6008 -0.5884 -1.0820 H 0 0 0 0 0 0 0 0 0 0 0 0 15.6783 -0.6667 2.9388 H 0 0 0 0 0 0 0 0 0 0 0 0 14.7944 1.5808 -0.3247 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 6 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 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 6 20 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 6 18 27 1 0 17 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 33 36 1 0 32 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 1 0 42 45 1 0 41 46 1 0 40 47 1 0 47 48 1 0 48 49 1 0 49 50 1 0 50 51 1 0 51 52 1 0 52 53 1 0 51 54 1 0 50 55 1 0 49 56 1 0 39 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 1 0 63 64 1 0 62 65 1 0 61 66 1 0 60 67 1 0 59 68 1 0 31 69 1 0 30 70 1 0 9 71 1 0 5 72 1 1 2 73 1 0 73 74 1 0 74 75 1 0 75 76 1 0 76 77 1 0 77 78 1 0 78 79 1 0 79 80 1 0 80 81 1 0 79 82 1 0 78 83 1 0 77 84 1 0 76 85 1 0 71 5 1 0 82 75 1 0 25 8 1 0 36 29 1 0 45 38 1 0 53 48 1 0 65 58 1 0 25 11 1 0 22 12 1 0 20 15 1 0 1 86 1 0 1 87 1 0 1 88 1 0 2 89 1 6 3 90 1 0 3 91 1 0 4 92 1 0 4 93 1 0 6 94 1 6 7 95 1 0 7 96 1 0 7 97 1 0 8 98 1 1 9 99 1 1 10100 1 0 10101 1 0 11102 1 1 12103 1 6 13104 1 0 13105 1 0 14106 1 0 14107 1 0 15108 1 1 16109 1 0 16110 1 0 17111 1 1 18112 1 6 19113 1 0 19114 1 0 21115 1 0 21116 1 0 21117 1 0 22118 1 1 23119 1 0 23120 1 0 24121 1 0 24122 1 0 26123 1 0 26124 1 0 26125 1 0 27126 1 0 29127 1 1 30128 1 6 31129 1 1 32130 1 1 33131 1 1 34132 1 0 34133 1 0 35134 1 0 38135 1 1 39136 1 6 40137 1 1 41138 1 6 42139 1 1 43140 1 0 43141 1 0 44142 1 0 46143 1 0 48144 1 1 49145 1 6 50146 1 1 51147 1 6 52148 1 0 52149 1 0 54150 1 0 55151 1 0 56152 1 0 58153 1 6 59154 1 1 60155 1 6 61156 1 6 62157 1 6 63158 1 0 63159 1 0 64160 1 0 66161 1 0 67162 1 0 68163 1 0 69164 1 0 70165 1 0 72166 1 0 73167 1 0 73168 1 0 75169 1 6 76170 1 1 77171 1 1 78172 1 1 79173 1 6 80174 1 0 80175 1 0 81176 1 0 83177 1 0 84178 1 0 85179 1 0 M END

Standard InCHIKey	PYVSHVUPVKOSBE-IYPSILRGSA-N
Standard InCHI	InChI=1S/C56H94O29/c1-20(18-75-49-43(71)39(67)36(64)30(14-57)78-49)7-10-56(74)21(2)34-29(85-56)12-25-23-6-5-22-11-28(26(61)13-55(22,4)24(23)8-9-54(25,34)3)77-51-45(73)41(69)46(33(17-60)81-51)82-53-48(84-52-44(72)40(68)37(65)31(15-58)79-52)47(38(66)32(16-59)80-53)83-50-42(70)35(63)27(62)19-76-50/h20-53,57-74H,5-19H2,1-4H3/t20-,21+,22+,23-,24+,25+,26-,27-,28-,29+,30-,31-,32-,33-,34+,35+,36-,37+,38-,39+,40+,41-,42-,43-,44-,45-,46+,47+,48-,49-,50+,51-,52+,53+,54+,55+,56-/m1/s1
SMILES	C[C@H](CC[C@@]1([C@@H](C)[C@H]2[C@H](C[C@H]3[C@@H]4CC[C@H]5C[C@H]([C@@H](C[C@]5(C)[C@H]4CC[C@]23C)O)O[C@H]2[C@@H]([C@H]([C@H]([C@@H](CO)O2)O[C@H]2[C@@H]([C@H]([C@@H]([C@@H](CO)O2)O)O[C@H]2[C@@H]([C@H]([C@@H](CO2)O)O)O)O[C@H]2[C@@H]([C@H]([C@H]([C@@H](CO)O2)O)O)O)O)O)O1)O)CO[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)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
NPO33193	tribulus parvispinus	Species	n.a.	Eukaryota	n.a.	n.a.	n.a.	PMID[16252924]

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	3
Activity	2

Activity Type	# Activity
Cell line	5

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
NPT83	Cell line	MCF7	Homo sapiens	IC50	>	100000.0	nM	PMID[20634081]
NPT65	Cell line	HepG2	Homo sapiens	IC50	>	100000.0	nM	PMID[18494522]
NPT466	Cell line	U-937	Homo sapiens	IC50	=	30000.0	nM	PMID[17253840]
NPT466	Cell line	U-937	Homo sapiens	Activity	=	28.0	%	PMID[15497933]
NPT466	Cell line	U-937	Homo sapiens	Activity	=	32.0	%	PMID[19349512]

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 NPC303069 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	29123
0.1-0.2	17819
0.2-0.3	2470
0.3-0.4	308
0.4-0.5	56
0.5-0.6	50
0.6-0.7	19
0.7-0.8	0
0.8-0.85	3
0.85-0.9	1
0.9-0.95	0
0.95-1	1

Similarity Score	Similarity Level	Natural Product ID
1.0	High Similarity	NPC51520
0.8788	High Similarity	NPC470861
0.8485	Intermediate Similarity	NPC98018
0.8485	Intermediate Similarity	NPC284104
0.8485	Intermediate Similarity	NPC103616
0.7925	Intermediate Similarity	NPC84111
0.7925	Intermediate Similarity	NPC287483
0.7925	Intermediate Similarity	NPC470865
0.7642	Intermediate Similarity	NPC232611
0.7524	Intermediate Similarity	NPC115165
0.7453	Intermediate Similarity	NPC470863
0.7273	Intermediate Similarity	NPC92297
0.6838	Remote Similarity	NPC273002
0.6792	Remote Similarity	NPC473601
0.6726	Remote Similarity	NPC470862
0.6637	Remote Similarity	NPC218571
0.6637	Remote Similarity	NPC487615
0.6637	Remote Similarity	NPC92710
0.6607	Remote Similarity	NPC473518
0.646	Remote Similarity	NPC116756
0.6435	Remote Similarity	NPC83137
0.6339	Remote Similarity	NPC97700
0.6339	Remote Similarity	NPC30856
0.625	Remote Similarity	NPC151134
0.6195	Remote Similarity	NPC102016
0.6195	Remote Similarity	NPC95051
0.6083	Remote Similarity	NPC470866
0.6083	Remote Similarity	NPC470867
0.6083	Remote Similarity	NPC262050
0.6058	Remote Similarity	NPC291203
0.6058	Remote Similarity	NPC217205
0.5966	Remote Similarity	NPC132080
0.5917	Remote Similarity	NPC31896
0.5854	Remote Similarity	NPC248202
0.5804	Remote Similarity	NPC475351
0.5798	Remote Similarity	NPC249265
0.5725	Remote Similarity	NPC330026
0.5714	Remote Similarity	NPC232037
0.5703	Remote Similarity	NPC263359
0.5669	Remote Similarity	NPC208832
0.5667	Remote Similarity	NPC470864
0.5591	Remote Similarity	NPC210569
0.5583	Remote Similarity	NPC197003
0.5577	Remote Similarity	NPC485600
0.5574	Remote Similarity	NPC233433
0.5574	Remote Similarity	NPC256983
0.5446	Remote Similarity	NPC485601
0.5417	Remote Similarity	NPC247037
0.5378	Remote Similarity	NPC73243
0.5378	Remote Similarity	NPC244086
0.5378	Remote Similarity	NPC184617
0.5378	Remote Similarity	NPC84956
0.537	Remote Similarity	NPC485602
0.5366	Remote Similarity	NPC23808
0.5366	Remote Similarity	NPC87998
0.5339	Remote Similarity	NPC51172
0.5339	Remote Similarity	NPC49032
0.5304	Remote Similarity	NPC485599
0.5299	Remote Similarity	NPC481190
0.5276	Remote Similarity	NPC190939
0.5271	Remote Similarity	NPC220836
0.5242	Remote Similarity	NPC476112
0.5242	Remote Similarity	NPC307534
0.5227	Remote Similarity	NPC244431
0.5217	Remote Similarity	NPC195297
0.518	Remote Similarity	NPC329820
0.5179	Remote Similarity	NPC206003
0.5179	Remote Similarity	NPC473610
0.5133	Remote Similarity	NPC476538
0.5133	Remote Similarity	NPC476539
0.5122	Remote Similarity	NPC475625
0.5118	Remote Similarity	NPC167183
0.5115	Remote Similarity	NPC79900
0.5089	Remote Similarity	NPC250393
0.5085	Remote Similarity	NPC98696
0.5082	Remote Similarity	NPC475319
0.5045	Remote Similarity	NPC294686
0.5044	Remote Similarity	NPC476540
0.5044	Remote Similarity	NPC476541
0.5039	Remote Similarity	NPC94086
0.5039	Remote Similarity	NPC473817

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC303069 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.5 or Top200).

range	Tanimoto Coefficient
0-0.1	7957
0.1-0.2	1125
0.2-0.3	63
0.3-0.4	2
0.4-0.5	3
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