NPASS Compound

Natural Product: NPC84842

Natural Product ID	NPC84842
Common Name ? The InCHIKey will be temporarily assigned as the "Common Name" if no IUPAC name or alternative short name is available.	LXNMBPCTGSWVDT-RAFDPGAQSA-N
IUPAC Name	n.a.
Synonyms
Synthetic Gene Cluster	n.a.
ChEMBL Identifier	n.a.
PubChem CID	101103170
Chemical Classification	CHEMONTID:0000000 [Organic compounds] [CHEMONTID:0000012] Lipids and lipid-like molecules [CHEMONTID:0000259] Prenol lipids [CHEMONTID:0002049] Terpene glycosides [CHEMONTID:0001580] Triterpene glycosides [CHEMONTID:0002358] Triterpene 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 145152 0 0 0 0 0 0 0 0999 V2000 11.2391 2.2636 0.8418 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8402 1.4081 -0.3348 C 0 0 1 0 0 0 0 0 0 0 0 0 11.6041 1.8876 -1.5484 C 0 0 1 0 0 0 0 0 0 0 0 0 11.9556 0.6552 -2.3511 C 0 0 2 0 0 0 0 0 0 0 0 0 10.7599 -0.3066 -2.3322 C 0 0 2 0 0 0 0 0 0 0 0 0 10.5212 -0.7950 -0.9441 C 0 0 1 0 0 0 0 0 0 0 0 0 11.1391 0.0824 -0.0274 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1925 -0.8661 -0.5637 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8161 -2.1019 -0.1072 C 0 0 2 0 0 0 0 0 0 0 0 0 7.6643 -2.6400 -0.8979 C 0 0 1 0 0 0 0 0 0 0 0 0 8.1977 -3.4216 -2.0793 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1736 -3.8933 -2.8872 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8401 -3.4584 -0.1211 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0549 -2.6066 0.6743 C 0 0 2 0 0 0 0 0 0 0 0 0 6.9856 -1.7986 1.5324 C 0 0 1 0 0 0 0 0 0 0 0 0 8.4457 -2.1445 1.3562 C 0 0 1 0 0 0 0 0 0 0 0 0 8.7345 -3.4195 1.8356 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8298 -0.4432 1.2514 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1870 -3.3100 1.4685 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8599 -3.1798 1.2255 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2841 -1.7840 1.3843 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5927 -1.2539 2.7479 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4983 -1.3475 3.7546 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1134 -1.3517 3.1980 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2233 -0.8443 1.7743 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9305 -1.7729 1.0712 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0195 -0.5088 1.2155 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3457 0.7784 0.8404 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5468 1.6380 1.0372 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6899 1.1436 0.2287 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7074 2.5938 -0.0257 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4022 3.4647 0.9336 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3536 3.0481 2.3724 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5250 3.6636 3.1022 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1031 3.6518 2.9776 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4186 1.5638 2.5571 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6911 0.8096 1.2986 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.0586 0.6893 0.8325 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0786 0.8769 1.6475 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5249 0.7839 1.3105 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6699 0.5161 -0.1532 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.1142 0.2303 -0.5454 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.7197 -0.9287 0.1548 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8992 1.4734 -0.1692 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6957 2.0801 -1.2668 C 0 0 2 0 0 0 0 0 0 0 0 0 -10.3993 1.1286 -2.1776 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.4193 0.1588 -2.7404 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0610 -1.1602 -3.0036 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0944 0.6988 -4.1615 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0997 0.1216 -2.0385 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.2775 -1.0207 -2.5198 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.8782 -1.0480 -1.9698 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6759 -0.4561 -0.6297 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.4707 -1.5877 0.3875 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3251 0.3039 -0.6123 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.4750 1.4437 -1.5438 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1669 -0.5244 -1.0114 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9208 0.2820 -0.9679 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9132 -2.2732 -2.3439 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.4924 0.5851 -1.5425 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.9527 3.0423 -1.9936 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3446 -0.5133 3.9850 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6611 -2.4814 4.5808 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1367 0.0519 2.6854 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1416 -1.3651 -3.1897 O 0 0 0 0 0 0 0 0 0 0 0 0 13.0981 0.0273 -1.8771 O 0 0 0 0 0 0 0 0 0 0 0 0 10.8351 2.7247 -2.3488 O 0 0 0 0 0 0 0 0 0 0 0 0 11.2224 1.6894 1.8023 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5942 3.1749 0.9069 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2838 2.6435 0.7495 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7594 1.5537 -0.5165 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5242 2.4190 -1.2628 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1076 0.9378 -3.4105 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9212 0.2211 -2.7850 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0612 -1.7779 -0.8090 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7334 -2.7579 -0.1889 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0214 -1.8431 -1.3202 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7954 -2.7088 -2.6992 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8896 -4.1982 -1.7396 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5472 -4.6328 -3.4348 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5272 -1.9581 -0.0829 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7188 -1.8984 2.6293 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0213 -1.4257 1.9638 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7507 -3.4765 2.8041 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1790 -0.1769 0.3837 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3201 -3.7972 2.0049 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5508 -3.6395 0.2629 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7986 -1.1401 0.6424 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4285 -1.8726 3.1622 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6532 -0.4816 4.4661 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7371 -2.3911 3.1779 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8126 0.0922 1.8267 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6028 2.9149 -0.0652 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0539 2.8965 -1.0416 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4575 3.5994 0.6230 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9671 4.5048 0.8215 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3927 3.6128 2.3804 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8542 3.0246 3.9713 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3281 4.6973 3.4231 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3750 2.8813 3.3037 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3121 4.2670 3.8726 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5670 4.3025 2.2673 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3546 1.2725 2.8438 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0034 1.1916 3.3864 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3815 -0.2819 1.5582 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7825 1.1247 2.6877 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9872 1.7444 1.6454 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0217 0.0176 1.9585 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4746 1.5256 -0.6364 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3149 -1.9180 -0.0847 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6313 -0.8006 1.2502 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8397 -0.9136 -0.0093 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2521 2.2989 0.2225 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6059 1.2553 0.6851 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5046 2.7028 -0.7764 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8509 1.7892 -2.9898 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0792 -0.9280 -3.4375 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5389 -1.6535 -3.8757 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2138 -1.8240 -2.1655 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5367 1.6256 -4.0133 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0929 1.0037 -4.5875 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6259 -0.0627 -4.7857 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5774 1.0473 -2.3757 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1934 -0.9208 -3.6299 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1754 -0.6065 -2.7151 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5874 -2.1435 -1.9627 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3981 -2.5730 -0.1468 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2739 -1.6759 1.1124 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5354 -1.4893 0.9544 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6223 2.4351 -1.0708 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5771 1.5705 -2.2270 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3028 1.3570 -2.2784 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0715 -1.4811 -0.4571 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3003 -0.8397 -2.0765 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0732 -0.4747 -0.9978 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7396 0.8863 -1.8794 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5663 -2.9385 -2.9661 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.5711 -0.3770 -1.5593 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9671 3.9274 -1.5232 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5879 -0.7849 4.0786 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4376 -3.0273 4.2881 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1354 0.4819 3.5562 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9269 -1.8041 -2.7474 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9096 -0.7520 -1.3047 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9463 2.4924 -3.3081 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 10 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 15 18 1 0 14 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 25 27 1 0 27 28 1 0 28 29 2 0 30 28 1 1 30 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 33 35 1 0 33 36 1 0 36 37 1 0 37 38 1 0 38 39 2 0 39 40 1 0 40 41 1 0 41 42 1 0 42 43 1 1 42 44 1 0 44 45 1 0 45 46 1 0 46 47 1 0 47 48 1 0 47 49 1 0 47 50 1 0 50 51 1 0 51 52 1 0 52 53 1 0 53 54 1 1 53 55 1 0 55 56 1 6 55 57 1 0 57 58 1 0 51 59 1 0 46 60 1 0 45 61 1 0 24 62 1 0 23 63 1 0 22 64 1 0 5 65 1 0 4 66 1 0 3 67 1 0 7 2 1 0 16 9 1 0 26 21 1 0 58 30 1 0 37 30 1 0 55 38 1 0 53 41 1 0 50 42 1 0 1 68 1 0 1 69 1 0 1 70 1 0 2 71 1 6 3 72 1 1 4 73 1 6 5 74 1 6 6 75 1 6 9 76 1 1 10 77 1 6 11 78 1 0 11 79 1 0 12 80 1 0 14 81 1 6 15 82 1 1 16 83 1 1 17 84 1 0 18 85 1 0 20 86 1 0 20 87 1 0 21 88 1 6 22 89 1 1 23 90 1 1 24 91 1 6 25 92 1 1 31 93 1 0 31 94 1 0 32 95 1 0 32 96 1 0 34 97 1 0 34 98 1 0 34 99 1 0 35100 1 0 35101 1 0 35102 1 0 36103 1 0 36104 1 0 37105 1 1 39106 1 0 40107 1 0 40108 1 0 41109 1 6 43110 1 0 43111 1 0 43112 1 0 44113 1 0 44114 1 0 45115 1 1 46116 1 6 48117 1 0 48118 1 0 48119 1 0 49120 1 0 49121 1 0 49122 1 0 50123 1 6 51124 1 6 52125 1 0 52126 1 0 54127 1 0 54128 1 0 54129 1 0 56130 1 0 56131 1 0 56132 1 0 57133 1 0 57134 1 0 58135 1 0 58136 1 0 59137 1 0 60138 1 0 61139 1 0 62140 1 0 63141 1 0 64142 1 0 65143 1 0 66144 1 0 67145 1 0 M END

Standard InCHIKey	LXNMBPCTGSWVDT-RAFDPGAQSA-N
Standard InCHI	InChI=1S/C48H78O19/c1-20-28(52)30(54)33(57)40(63-20)66-36-25(18-49)64-39(35(59)32(36)56)62-19-26-29(53)31(55)34(58)41(65-26)67-42(61)48-13-11-43(2,3)15-22(48)21-9-10-27-45(6)16-24(51)38(60)44(4,5)37(45)23(50)17-47(27,8)46(21,7)12-14-48/h9,20,22-41,49-60H,10-19H2,1-8H3/t20-,22-,23+,24+,25+,26+,27+,28-,29+,30+,31-,32+,33+,34+,35+,36+,37-,38-,39+,40-,41-,45+,46+,47+,48-/m0/s1
SMILES	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]1[C@@H](CO)O[C@H]([C@@H]([C@H]1O)O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC(=O)[C@@]12CCC(C)(C)C[C@H]2C2=CC[C@@H]3[C@@]4(C)C[C@H]([C@@H](C(C)(C)[C@@H]4[C@@H](C[C@@]3(C)[C@]2(C)CC1)O)O)O)O)O)O)O)O)O

Calculated Properties

Physi-Chem Properties

Molecular Weight:	958.51	Volume:	932.053 ? Van der Waals volume.
Dense:	1.028	LogP:	0.935 ? The logarithm of the n-octanol/water distribution coefficients.
logD7.4:	1.732 ? The logarithm of the n-octanol/water distribution coefficient at pH=7.4.	LogS:	-3.175 ? The logarithm of aqueous solubility value.
Rotatable Bonds:	9.0	Rigid Bonds:	45.0
TPSA:	315.21 ? Topological Polar Surface Area.	H-Bond Acceptor:	19.0
H-Bond Donor:	12.0	Rings:	8.0
Heavy Atoms:	19.0

MedChem Properties

QED Drug-Likeness Score:	0.104	GASA:	1.0 ? GASA represents the probability of being difficult to synthesize, ranging from 0 to 1.
Synthetic Accessibility Score:	6.505	Fsp³:	0.938
MCE-18:	178.925 ? 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:	0.739	Fluc inhibitor:	0.0 ? The fluc inhibitor value is the probability of being fLuc inhibitors, within the range of 0 to 1.
Blue fluorescence:	0.02 ? The blue fluorescence value is the probability of being blue fluorescence, within the range of 0 to 1	Green fluorescence:	0.0 ? The green fluorescence value is the probability of being green fluorescence, within the range of 0 to 1
Reactive compounds:	0.172	Promiscuous compounds:	0.175

ADMET Properties (ADMETlab3.0)

ADMET: Absorption

Caco-2 Permeability:	-6.429	MDCK Permeability:	-5.136
Pgp-inhibitor:	0.0	Pgp-substrate:	0.93
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):	0.999
20% Bioavailability (F20%):	0.993	30% Bioavailability (F30%):	1.0
50% Bioavailability (F50%):	1.0

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.708	MRP1:	0.021
Plasma Protein Binding (PPB):	74.762%	Volume Distribution (VD):	-0.259
Fu:	12.775% ? The fraction unbound in plasms.	OATP1B1 inhibitor:	1.0
OATP1B3 inhibitor:	1.0	BCRP inhibitor:	0.001
BSEP inhibitor:	0.0

ADMET: Metabolism

CYP1A2-inhibitor:	0.0	CYP1A2-substrate:	0.0
CYP2C19-inhibitor:	0.0	CYP2C19-substrate:	0.0
CYP2C9-inhibitor:	0.0	CYP2C9-substrate:	0.0
CYP2D6-inhibitor:	0.0	CYP2D6-substrate:	0.0
CYP3A4-inhibitor:	0.0	CYP3A4-substrate:	0.007
CYP2B6-substrate:	0.0	CYP2C8-inhibitor:	0.389
HLM stability:	0.006 ? 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):

-0.205

Half-life (T1/2):

3.981

ADMET: Toxicity

hERG Blockers:	0.004	hERG Blockers (10um):	0.012
Human Hepatotoxicity (H-HT):	0.569	Drug-induced Liver Injury (DILI):	0.805
AMES Toxicity:	0.818	Rat Oral Acute Toxicity:	0.003
Maximum Recommended Daily Dose:	0.002	Skin Sensitization:	0.999
Carcinogencity:	0.024	Eye Corrosion:	0.0
Eye Irritation:	0.0	Respiratory Toxicity:	0.0
Drug-induced Neurotoxicity:	0.0	Ototoxicity:	0.999
Hematotoxicity:	0.464	Drug-induced Nephrotoxicity:	0.993
Genotoxicity:	0.197	RPMI-8226 Immunitoxicity:	0.24
A549 Cytotoxicity:	0.67	Hek293 Cytotoxicity:	0.118
BCF:	1.373 ? 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:	3.561 ? 48 hour Tetrahymena pyriformis IGC50. The unit of IGC50 is -log10[(mg/L)/(1000*MW)].
LC50DM:	5.219 ? 48 hour Daphnia magna LC50. The unit of LC50DM is -log10[(mg/L)/(1000*MW)].	LC50FM:	4.375 ? 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
NPO11144	Centella asiatica	Species	Apiaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[ 17560738]
NPO28011	Swertia japonica	Species	Gentianaceae	Eukaryota	n.a.	n.a.	n.a.	DOI[10.1007/BF02675902]
NPO11144	Centella asiatica	Species	Apiaceae	Eukaryota	n.a.	n.a.	n.a.	DOI[10.1007/s11816-015-0350-y]
NPO22175	Perovskia abrotanoides	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	DOI[10.1016/j.indcrop.2015.01.015]
NPO28011	Swertia japonica	Species	Gentianaceae	Eukaryota	n.a.	n.a.	n.a.	DOI[10.1055/s-2008-1074888]
NPO28011	Swertia japonica	Species	Gentianaceae	Eukaryota	n.a.	n.a.	n.a.	DOI[10.1248/cpb.30.4088]
NPO28011	Swertia japonica	Species	Gentianaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[10353265]
NPO20081	Mycobacterium tuberculosis	Species	Mycobacteriaceae	Bacteria	n.a.	n.a.	n.a.	PMID[10553679]
NPO22175	Perovskia abrotanoides	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[11720520]
NPO20081	Mycobacterium tuberculosis	Species	Mycobacteriaceae	Bacteria	n.a.	n.a.	n.a.	PMID[12055308]
NPO20081	Mycobacterium tuberculosis	Species	Mycobacteriaceae	Bacteria	n.a.	n.a.	n.a.	PMID[15070765]
NPO28035	Streptomyces fumanus	Species	Streptomycetaceae	Bacteria	n.a.	n.a.	n.a.	PMID[15730262]
NPO28391	Euonymus nanoides	Species	Celastraceae	Eukaryota	n.a.	seed	n.a.	PMID[16462067]
NPO11144	Centella asiatica	Species	Apiaceae	Eukaryota	n.a.	aerial part	n.a.	PMID[17520525]
NPO28528	Bridelia ferruginea	Species	Phyllanthaceae	Eukaryota	roots	Gabon	1987	PMID[18327911]
NPO28528	Bridelia ferruginea	Species	Phyllanthaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[18327911]
NPO20081	Mycobacterium tuberculosis	Species	Mycobacteriaceae	Bacteria	n.a.	n.a.	n.a.	PMID[19276083]
NPO20081	Mycobacterium tuberculosis	Species	Mycobacteriaceae	Bacteria	n.a.	n.a.	n.a.	PMID[20448045]
NPO10946	Pseudallescheria boydii	Species	Microascaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[20509707]
NPO28217	Septoria pistaciarum	Species	Mycosphaerellaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[20550123]
NPO20081	Mycobacterium tuberculosis	Species	Mycobacteriaceae	Bacteria	n.a.	n.a.	n.a.	PMID[20843794]
NPO20081	Mycobacterium tuberculosis	Species	Mycobacteriaceae	Bacteria	n.a.	n.a.	n.a.	PMID[22194604]
NPO28217	Septoria pistaciarum	Species	Mycosphaerellaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[22530813]
NPO11144	Centella asiatica	Species	Apiaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[22966846]
NPO10946	Pseudallescheria boydii	Species	Microascaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[23964677]
NPO20081	Mycobacterium tuberculosis	Species	Mycobacteriaceae	Bacteria	n.a.	n.a.	n.a.	PMID[24516143]
NPO20081	Mycobacterium tuberculosis	Species	Mycobacteriaceae	Bacteria	n.a.	n.a.	n.a.	PMID[25028392]
NPO20081	Mycobacterium tuberculosis	Species	Mycobacteriaceae	Bacteria	n.a.	n.a.	n.a.	PMID[26466957]
NPO20081	Mycobacterium tuberculosis	Species	Mycobacteriaceae	Bacteria	n.a.	n.a.	n.a.	PMID[26774486]
NPO28528	Bridelia ferruginea	Species	Phyllanthaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[26938998]
NPO28011	Swertia japonica	Species	Gentianaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[26996316]
NPO20081	Mycobacterium tuberculosis	Species	Mycobacteriaceae	Bacteria	n.a.	n.a.	n.a.	PMID[27242221]
NPO20081	Mycobacterium tuberculosis	Species	Mycobacteriaceae	Bacteria	n.a.	n.a.	n.a.	PMID[27807341]
NPO22175	Perovskia abrotanoides	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[37770099]
NPO28011	Swertia japonica	Species	Gentianaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[5583807]
NPO20081	Mycobacterium tuberculosis	Species	Mycobacteriaceae	Bacteria	n.a.	n.a.	n.a.	PMID[8917504]
NPO20081	Mycobacterium tuberculosis	Species	Mycobacteriaceae	Bacteria	n.a.	n.a.	n.a.	PMID[97292]
NPO20081	Mycobacterium tuberculosis	Species	Mycobacteriaceae	Bacteria	n.a.	n.a.	n.a.	Database[COCONUT]
NPO11144	Centella asiatica	Species	Apiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO28035	Streptomyces fumanus	Species	Streptomycetaceae	Bacteria	n.a.	n.a.	n.a.	Database[COCONUT]
NPO28011	Swertia japonica	Species	Gentianaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO28614	Zieria smithii	Species	Rutaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO27959	Codonocarpus australis	Species	Gyrostemonaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO12450	Cneorum pulverulentum	Species	Rutaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO28704	Agaricus hortensis	Species	Agaricaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO28481	Cerbera dilatata	Species	Apocynaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO22175	Perovskia abrotanoides	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO28509	Achillea clypeolata	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO16669	Diospyros verrucosa	Species	Ebenaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO28528	Bridelia ferruginea	Species	Phyllanthaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO28334	Pyrola decorata	Species	Ericaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO10946	Pseudallescheria boydii	Species	Microascaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO28596	Streptomyces lavendofoliae	Species	Streptomycetaceae	Bacteria	n.a.	n.a.	n.a.	Database[COCONUT]
NPO28656	Lactobacillus casei	Species	Lactobacillaceae	Bacteria	n.a.	n.a.	n.a.	Database[COCONUT]
NPO28011	Swertia japonica	Species	Gentianaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO28576	Berberis julianae	Species	Berberidaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO11144	Centella asiatica	Species	Apiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO28334	Pyrola decorata	Species	Ericaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO11144	Centella asiatica	Species	Apiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[MetaboLights]
NPO11144	Centella asiatica	Species	Apiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO28011	Swertia japonica	Species	Gentianaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO12450	Cneorum pulverulentum	Species	Rutaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO28576	Berberis julianae	Species	Berberidaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO28334	Pyrola decorata	Species	Ericaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO28576	Berberis julianae	Species	Berberidaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO28334	Pyrola decorata	Species	Ericaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO11144	Centella asiatica	Species	Apiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO28011	Swertia japonica	Species	Gentianaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO11144	Centella asiatica	Species	Apiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO28011	Swertia japonica	Species	Gentianaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO28509	Achillea clypeolata	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO28161	Stephania sutchuenensis	Species	Menispermaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO28691	Streptomyces odorifer	Species	Streptomycetaceae	Bacteria	n.a.	n.a.	n.a.	Database[UNPD]
NPO27867	Turbo argyrostoma	Species	Turbinidae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO28481	Cerbera dilatata	Species	Apocynaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO10946	Pseudallescheria boydii	Species	Microascaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO28576	Berberis julianae	Species	Berberidaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO20395	Athanasia crithmifolia	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO28053	Quercus serrata	Species	Fagaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO29353	Benzoin praecox	n.a.	n.a.	n.a.	n.a.	n.a.	n.a.	Database[UNPD]
NPO28528	Bridelia ferruginea	Species	Phyllanthaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO28334	Pyrola decorata	Species	Ericaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO28391	Euonymus nanoides	Species	Celastraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO28374	Pleogyne cunninghami	Species	Menispermaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO28073	Crateva nurvala	Species	Capparaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO28200	Unonopsis glaucopetala	Species	Annonaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO28217	Septoria pistaciarum	Species	Mycosphaerellaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO16669	Diospyros verrucosa	Species	Ebenaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO28704	Agaricus hortensis	Species	Agaricaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO28131	Polygala amara	Species	Polygalaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO22175	Perovskia abrotanoides	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO27943	Cardamine pinnata	Species	Brassicaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO29115	Rhinella arenarum	Species	Bufonidae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO27959	Codonocarpus australis	Species	Gyrostemonaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO28035	Streptomyces fumanus	Species	Streptomycetaceae	Bacteria	n.a.	n.a.	n.a.	Database[UNPD]
NPO28633	Bystropogon origanifolius	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO11144	Centella asiatica	Species	Apiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO6331	Jacobaea subalpina	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO12450	Cneorum pulverulentum	Species	Rutaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO20081	Mycobacterium tuberculosis	Species	Mycobacteriaceae	Bacteria	n.a.	n.a.	n.a.	Database[UNPD]
NPO28656	Lactobacillus casei	Species	Lactobacillaceae	Bacteria	n.a.	n.a.	n.a.	Database[UNPD]
NPO28303	Pleogyne cunninghamii	Species	Menispermaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO28011	Swertia japonica	Species	Gentianaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO27990	Schizonepeta multifida	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO28614	Zieria smithii	Species	Rutaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO28596	Streptomyces lavendofoliae	Species	Streptomycetaceae	Bacteria	n.a.	n.a.	n.a.	Database[UNPD]
NPO28670	Mortierella elongata	Species	Mortierellaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO25704	Tetraneuris acaulis	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO28269	Rubus rosa	Species	Rosaceae	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

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

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 NPC84842 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	22846
0.1-0.2	22875
0.2-0.3	3313
0.3-0.4	565
0.4-0.5	156
0.5-0.6	53
0.6-0.7	37
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	Natural Product ID
0.7959	Intermediate Similarity	NPC104071
0.77	Intermediate Similarity	NPC102439
0.7308	Intermediate Similarity	NPC601659
0.7103	Intermediate Similarity	NPC295823
0.7103	Intermediate Similarity	NPC174720
0.7103	Intermediate Similarity	NPC241909
0.7103	Intermediate Similarity	NPC475467
0.6847	Remote Similarity	NPC60557
0.6847	Remote Similarity	NPC76972
0.6847	Remote Similarity	NPC469782
0.6847	Remote Similarity	NPC67857
0.6847	Remote Similarity	NPC204414
0.6786	Remote Similarity	NPC192600
0.6754	Remote Similarity	NPC100639
0.6667	Remote Similarity	NPC134835
0.6667	Remote Similarity	NPC155410
0.6667	Remote Similarity	NPC199457
0.6667	Remote Similarity	NPC135904
0.6609	Remote Similarity	NPC475160
0.6609	Remote Similarity	NPC473714
0.6606	Remote Similarity	NPC73318
0.6552	Remote Similarity	NPC488560
0.6333	Remote Similarity	NPC258617
0.6311	Remote Similarity	NPC29069
0.6303	Remote Similarity	NPC476068
0.6281	Remote Similarity	NPC65105
0.6281	Remote Similarity	NPC43550
0.6239	Remote Similarity	NPC101744
0.623	Remote Similarity	NPC202828
0.623	Remote Similarity	NPC119592
0.623	Remote Similarity	NPC236638
0.623	Remote Similarity	NPC294453
0.623	Remote Similarity	NPC305981
0.6218	Remote Similarity	NPC481080
0.6179	Remote Similarity	NPC261506
0.6179	Remote Similarity	NPC298034
0.6179	Remote Similarity	NPC71065
0.6179	Remote Similarity	NPC4328
0.6162	Remote Similarity	NPC306746
0.6095	Remote Similarity	NPC48499
0.6066	Remote Similarity	NPC41061
0.6066	Remote Similarity	NPC227551
0.6036	Remote Similarity	NPC148417
0.6032	Remote Similarity	NPC250247
0.5941	Remote Similarity	NPC48249
0.5882	Remote Similarity	NPC165204
0.5776	Remote Similarity	NPC96641
0.5776	Remote Similarity	NPC163183
0.5727	Remote Similarity	NPC295371
0.5664	Remote Similarity	NPC473459
0.5614	Remote Similarity	NPC63159
0.5545	Remote Similarity	NPC167383
0.5526	Remote Similarity	NPC46665
0.5489	Remote Similarity	NPC477464
0.5469	Remote Similarity	NPC481081
0.5469	Remote Similarity	NPC477463
0.5437	Remote Similarity	NPC237503
0.5433	Remote Similarity	NPC475514
0.5424	Remote Similarity	NPC481079
0.541	Remote Similarity	NPC79643
0.5398	Remote Similarity	NPC473343
0.5357	Remote Similarity	NPC473373
0.5351	Remote Similarity	NPC112352
0.5345	Remote Similarity	NPC235438
0.5344	Remote Similarity	NPC220160
0.5333	Remote Similarity	NPC68419
0.531	Remote Similarity	NPC1876
0.5299	Remote Similarity	NPC609763
0.5271	Remote Similarity	NPC293330
0.5268	Remote Similarity	NPC235405
0.5238	Remote Similarity	NPC469776
0.5238	Remote Similarity	NPC469775
0.5234	Remote Similarity	NPC110633
0.5221	Remote Similarity	NPC249848
0.5221	Remote Similarity	NPC107966
0.5207	Remote Similarity	NPC473826
0.52	Remote Similarity	NPC475209
0.52	Remote Similarity	NPC123199
0.5192	Remote Similarity	NPC605954
0.5189	Remote Similarity	NPC604133
0.5182	Remote Similarity	NPC238935
0.5172	Remote Similarity	NPC109588
0.5159	Remote Similarity	NPC470218
0.5156	Remote Similarity	NPC57484
0.5149	Remote Similarity	NPC480417
0.5115	Remote Similarity	NPC136768
0.5113	Remote Similarity	NPC224381
0.5088	Remote Similarity	NPC150400
0.5081	Remote Similarity	NPC475287
0.5079	Remote Similarity	NPC480419
0.5045	Remote Similarity	NPC214484
0.5043	Remote Similarity	NPC137414
0.5043	Remote Similarity	NPC30735
0.5043	Remote Similarity	NPC39211
0.5043	Remote Similarity	NPC287269
0.5033	Remote Similarity	NPC32723
0.5033	Remote Similarity	NPC469774

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC84842 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.5 or Top200).

range	Tanimoto Coefficient
0-0.1	7531
0.1-0.2	1567
0.2-0.3	50
0.3-0.4	2
0.4-0.5	0
0.5-0.6	0
0.6-0.7	0
0.7-0.8	0
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
		NPD

Bioactivity similarity

Similar Natural Products in NPASS

Similarity level is defined by Bioactivity similarity was calculated based on bioactivity descriptors of compounds. The bioactivity descriptors were calculated by a recently developed AI algorithm Chemical Checker (CC) [Nature Biotechnology, 38:1087–1096, 2020; Nature Communications, 12:3932, 2021], which evaluated bioactivity similarities at five levels:
☉ A: chemistry similarity;
☉ B: biological targets similarity;
☉ C: networks similarity;
☉ D: cell-based bioactivity similarity;
☉ E: similarity based on clinical data.
Those 5 categories of CC bioactivity descriptors were calculated and then subjected to manifold projection using UMAP algorithm, to project all NPs on a 2-Dimensional space. The current NP was highlighted with a small circle in the 2-D map. Below figures: left-to-right, A-to-E.

A: chemistry similarity

B: biological targets similarity

C: networks similarity

D: cell-based bioactivity similarity

E: similarity based on clinical data