NPASS Compound

Natural Product: NPC43562

Natural Product ID	NPC43562
Common Name ? The InCHIKey will be temporarily assigned as the "Common Name" if no IUPAC name or alternative short name is available.	PTDAHAWQAGSZDD-NADIDOHQSA-N
IUPAC Name	n.a.
Synonyms
Synthetic Gene Cluster	n.a.
ChEMBL Identifier	n.a.
PubChem CID	21607812
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 144151 0 0 0 0 0 0 0 0999 V2000 -5.0519 4.2911 -2.9763 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1368 3.3562 -2.4164 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.5030 3.8294 -2.8473 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.5340 2.8560 -2.3427 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.1963 1.4676 -2.8505 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.7379 1.1320 -2.4638 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.8958 2.1164 -2.9971 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7254 1.1054 -1.0979 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4486 -0.0934 -0.5225 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.5062 -0.5759 0.4409 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.1767 -0.1829 1.8675 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.4799 1.1540 1.8140 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.2836 1.5808 3.2713 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5361 1.7491 3.8942 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2494 1.0023 1.2439 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1353 0.0117 0.2864 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.8623 -1.2185 0.7348 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7939 -1.9316 0.2275 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.2388 -3.2191 -0.4241 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.9916 -4.3768 0.4757 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.7940 -4.0718 1.9189 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1075 -5.2326 2.5950 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1367 -4.9752 3.3363 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4970 -6.5444 2.4325 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1799 -2.9309 2.2805 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7121 -2.1469 1.2430 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6380 -2.8424 0.7084 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4725 -2.1448 0.7360 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3159 -2.5673 2.0093 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5921 -1.7690 2.0629 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5107 -2.0252 0.8900 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0273 -3.4023 1.0288 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7202 -1.7299 -0.3587 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5141 -1.7664 -1.5995 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0009 -1.7758 -1.4408 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5500 -1.0950 -0.2238 C 0 0 2 0 0 0 0 0 0 0 0 0 5.7435 -1.9380 0.2316 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5652 -0.9372 0.8807 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2551 -0.6813 2.1649 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3739 0.2910 1.9622 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7636 0.7353 0.7732 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8926 1.6974 0.7664 C 0 0 2 0 0 0 0 0 0 0 0 0 6.3311 3.0962 0.8699 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3989 4.1540 1.0484 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3940 4.7738 2.4083 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2684 5.2658 0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7588 3.5217 0.8120 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6659 2.8138 -0.5184 C 0 0 2 0 0 0 0 0 0 0 0 0 7.8023 1.5706 -0.4238 C 0 0 1 0 0 0 0 0 0 0 0 0 8.7630 0.3982 -0.2808 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9727 1.4795 -1.6567 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0004 0.3470 -1.6861 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0856 0.3046 -0.4991 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9877 1.3204 -0.7244 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9536 2.5401 -0.9587 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3649 -2.3761 -0.4643 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3288 -1.7227 -1.6416 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4572 -3.8558 -0.7848 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7966 -4.4154 -1.0489 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1259 -5.2352 0.3817 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6153 -3.4471 -1.6462 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.3325 -0.1068 2.6553 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.5467 -1.9679 0.3955 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.4401 1.2812 -4.1875 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.7653 3.2311 -2.8515 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.7757 5.1155 -2.3311 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5844 3.8547 -3.8980 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2585 4.4846 -2.2477 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5566 5.2249 -3.3346 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0754 3.2995 -1.3307 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5788 3.8818 -3.9492 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5739 2.8250 -1.2323 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8129 0.7497 -2.2721 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5063 0.1876 -2.9765 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2901 -0.8634 -1.2997 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5083 -0.1964 0.2231 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4981 -0.9007 2.3672 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1131 1.9527 1.3738 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7772 2.5644 3.3585 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6972 0.8141 3.8204 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4523 1.8161 4.8602 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3958 0.3389 -0.4664 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3698 -1.2903 -0.5606 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3291 -3.1904 -0.6740 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1631 -5.0434 0.0911 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8264 -4.0809 2.4173 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7629 -7.2638 2.5347 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3838 -1.1359 1.6179 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6912 -1.0842 0.9752 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4325 -3.6511 2.0148 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3018 -2.2733 2.8661 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0999 -2.0424 3.0096 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3112 -0.6980 2.0941 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4228 -3.9741 1.7639 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1437 -4.0039 0.1378 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0308 -3.3343 1.5487 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4478 -0.6290 -0.2120 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2516 -2.6616 -2.1969 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2711 -0.9215 -2.3127 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3847 -2.8332 -1.5391 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4606 -1.2576 -2.3108 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7060 -1.5937 -0.1965 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6586 -2.9963 -0.1664 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8950 -1.9571 1.3082 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9860 0.0133 0.6428 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5258 -0.1516 2.8489 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5558 -1.5697 2.7487 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8677 0.6246 2.8729 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5369 1.5470 1.6671 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6478 3.1861 1.7337 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7560 3.3787 -0.0342 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8419 5.7365 2.4416 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4456 5.0099 2.6878 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0214 4.0261 3.1401 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6897 4.9128 -0.8918 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8078 6.1798 0.4311 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2636 5.5695 -0.3853 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0893 2.9021 1.6402 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5236 4.3276 0.6719 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2210 3.5341 -1.2453 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7998 0.7148 -0.3530 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5008 -0.3131 -1.1169 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5137 -0.1560 0.6520 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4876 2.4641 -1.8334 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6767 1.3292 -2.5166 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5334 -0.5865 -1.8886 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3291 0.5670 -2.5772 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0709 0.9351 -1.1563 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3811 2.0619 -1.4799 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8035 1.9582 0.1891 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6528 2.6462 -0.2651 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7732 -2.5029 -2.3013 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3522 -1.1456 -2.2882 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1659 -1.0707 -1.2966 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7809 -4.3751 0.1563 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0816 -4.1165 -1.6315 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6651 -5.4058 -1.0547 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8911 -4.7222 0.0127 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6656 -2.5719 -2.1529 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6286 -0.9713 3.0031 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7832 -2.3256 -0.4979 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3138 2.1237 -4.6981 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0483 4.1248 -2.5716 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1001 5.7065 -3.0522 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 12 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 0 21 22 1 0 22 23 2 0 22 24 1 0 21 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 1 6 31 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 36 37 1 1 36 38 1 0 38 39 1 0 39 40 1 0 40 41 2 0 41 42 1 0 42 43 1 0 43 44 1 0 44 45 1 0 44 46 1 0 44 47 1 0 47 48 1 0 48 49 1 0 49 50 1 1 49 51 1 0 51 52 1 0 52 53 1 0 53 54 1 6 48 55 1 0 33 56 1 0 56 57 1 6 56 58 1 0 58 59 1 0 20 60 1 0 19 61 1 0 11 62 1 0 10 63 1 0 5 64 1 0 4 65 1 0 3 66 1 0 7 2 1 0 16 9 1 0 26 18 1 0 56 28 1 0 38 31 1 0 53 41 1 0 53 36 1 0 49 42 1 0 1 67 1 0 1 68 1 0 1 69 1 0 2 70 1 1 3 71 1 6 4 72 1 1 5 73 1 1 6 74 1 6 9 75 1 6 10 76 1 6 11 77 1 1 12 78 1 6 13 79 1 0 13 80 1 0 14 81 1 0 16 82 1 6 18 83 1 6 19 84 1 6 20 85 1 6 21 86 1 1 24 87 1 0 26 88 1 1 28 89 1 1 29 90 1 0 29 91 1 0 30 92 1 0 30 93 1 0 32 94 1 0 32 95 1 0 32 96 1 0 33 97 1 1 34 98 1 0 34 99 1 0 35100 1 0 35101 1 0 37102 1 0 37103 1 0 37104 1 0 38105 1 6 39106 1 0 39107 1 0 40108 1 0 42109 1 1 43110 1 0 43111 1 0 45112 1 0 45113 1 0 45114 1 0 46115 1 0 46116 1 0 46117 1 0 47118 1 0 47119 1 0 48120 1 6 50121 1 0 50122 1 0 50123 1 0 51124 1 0 51125 1 0 52126 1 0 52127 1 0 54128 1 0 54129 1 0 54130 1 0 55131 1 0 57132 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 M END

Standard InCHIKey	PTDAHAWQAGSZDD-NADIDOHQSA-N
Standard InCHI	InChI=1S/C48H78O18/c1-21-29(52)31(54)35(58)40(61-21)65-37-32(55)30(53)24(19-49)62-41(37)66-38-34(57)33(56)36(39(59)60)64-42(38)63-28-12-13-45(5)25(46(28,6)20-50)11-14-48(8)26(45)10-9-22-23-17-43(2,3)18-27(51)44(23,4)15-16-47(22,48)7/h9,21,23-38,40-42,49-58H,10-20H2,1-8H3,(H,59,60)/t21-,23-,24+,25+,26+,27+,28-,29-,30+,31+,32-,33-,34-,35+,36-,37+,38+,40-,41-,42+,44+,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]([C@@H]([C@@H](CO)O[C@H]1O[C@@H]1[C@H]([C@@H]([C@@H](C(=O)O)O[C@H]1O[C@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2CC=C2[C@@H]4CC(C)(C)C[C@H]([C@]4(C)CC[C@@]32C)O)[C@@]1(C)CO)O)O)O)O)O)O)O

Calculated Properties

Physi-Chem Properties

Molecular Weight:	942.52	Volume:	923.263 ? Van der Waals volume.
Dense:	1.021	LogP:	0.871 ? The logarithm of the n-octanol/water distribution coefficients.
logD7.4:	1.636 ? The logarithm of the n-octanol/water distribution coefficient at pH=7.4.	LogS:	-3.321 ? The logarithm of aqueous solubility value.
Rotatable Bonds:	9.0	Rigid Bonds:	45.0
TPSA:	294.98 ? Topological Polar Surface Area.	H-Bond Acceptor:	18.0
H-Bond Donor:	11.0	Rings:	8.0
Heavy Atoms:	18.0

MedChem Properties

QED Drug-Likeness Score:	0.112	GASA:	1.0 ? GASA represents the probability of being difficult to synthesize, ranging from 0 to 1.
Synthetic Accessibility Score:	6.408	Fsp³:	0.938
MCE-18:	176.172 ? 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:	0.711	Fluc inhibitor:	0.0 ? The fluc inhibitor value is the probability of being fLuc inhibitors, within the range of 0 to 1.
Blue fluorescence:	0.013 ? 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:	0.264	Promiscuous compounds:	0.145

ADMET Properties (ADMETlab3.0)

ADMET: Absorption

Caco-2 Permeability:	-6.141	MDCK Permeability:	-5.124
Pgp-inhibitor:	0.0	Pgp-substrate:	0.411
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):	0.876
20% Bioavailability (F20%):	0.753	30% Bioavailability (F30%):	0.982
50% Bioavailability (F50%):	1.0

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.002	MRP1:	0.636
Plasma Protein Binding (PPB):	70.997%	Volume Distribution (VD):	-0.459
Fu:	17.733% ? The fraction unbound in plasms.	OATP1B1 inhibitor:	0.998
OATP1B3 inhibitor:	0.994	BCRP inhibitor:	0.0
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:	0.0
CYP2B6-substrate:	0.0	CYP2C8-inhibitor:	0.005
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):

-0.019

Half-life (T1/2):

3.728

ADMET: Toxicity

hERG Blockers:	0.004	hERG Blockers (10um):	0.011
Human Hepatotoxicity (H-HT):	0.514	Drug-induced Liver Injury (DILI):	0.916
AMES Toxicity:	0.425	Rat Oral Acute Toxicity:	0.008
Maximum Recommended Daily Dose:	0.005	Skin Sensitization:	0.999
Carcinogencity:	0.074	Eye Corrosion:	0.0
Eye Irritation:	0.001	Respiratory Toxicity:	0.002
Drug-induced Neurotoxicity:	0.0	Ototoxicity:	0.998
Hematotoxicity:	0.268	Drug-induced Nephrotoxicity:	0.992
Genotoxicity:	0.713	RPMI-8226 Immunitoxicity:	0.146
A549 Cytotoxicity:	0.245	Hek293 Cytotoxicity:	0.225
BCF:	0.77 ? 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:	3.312 ? 48 hour Tetrahymena pyriformis IGC50. The unit of IGC50 is -log10[(mg/L)/(1000*MW)].
LC50DM:	4.742 ? 48 hour Daphnia magna LC50. The unit of LC50DM is -log10[(mg/L)/(1000*MW)].	LC50FM:	3.748 ? 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
NPO20620	Eucalyptus cypellocarpa	Species	Myrtaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[11000030]
NPO29463	Pogostemon cablin	Species	Lamiaceae	Eukaryota	n.a.	leaf	n.a.	PMID[12575075]
NPO29463	Pogostemon cablin	Species	Lamiaceae	Eukaryota	n.a.	stem	n.a.	PMID[12575075]
NPO29463	Pogostemon cablin	Species	Lamiaceae	Eukaryota	n.a.	whole plant	n.a.	PMID[15577255]
NPO10718	Trigonostemon xyphophylloides	Species	Euphorbiaceae	Eukaryota	Stems	n.a.	n.a.	PMID[20593838]
NPO9892	Aspergillus taichungensis	Species	Aspergillaceae	Eukaryota	isolated from the root soil of the mangrove plant Acrostichum aureum	n.a.	n.a.	PMID[21486068]
NPO9892	Aspergillus taichungensis	Species	Aspergillaceae	Eukaryota	a root soil fungus isolated from the mangrove plant Acrostichum aureum	n.a.	n.a.	PMID[21486068]
NPO9892	Aspergillus taichungensis	Species	Aspergillaceae	Eukaryota	n.a.	mycelium	n.a.	PMID[21486068]
NPO29463	Pogostemon cablin	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[30188125]
NPO20620	Eucalyptus cypellocarpa	Species	Myrtaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO4916	Toxicodendron vernicifluum	Species	Anacardiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO3696	Phyllostachys bambusoides	Species	Poaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO29463	Pogostemon cablin	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO4461	Meretrix petechialis	Species	Veneridae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO24375	Micrococcus luteus	Species	Micrococcaceae	Bacteria	n.a.	n.a.	n.a.	Database[COCONUT]
NPO11628	Mytilus coruscus	Species	Mytilidae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO17315	Ceanothus integerrimus	Species	Rhamnaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO10104	Laurencia chilensis	Species	Rhodomelaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO18462	Calliactis parasitica	Species	Hormathiidae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO19033	Sargassum lacerifolium	Species	Sargassaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO4965	Suberites caminatus	Species	Suberitidae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO9892	Aspergillus taichungensis	Species	Aspergillaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO18125	Suillus variegatus	Species	Suillaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO17542	Aconitum orientale	Species	Ranunculaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO20277	Pentzia eenii	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO15338	Lampranthus aurantiacus	Species	Aizoaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO9272	Artocarpus lakoocha	Species	Moraceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO17542	Aconitum orientale	Species	Ranunculaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO17315	Ceanothus integerrimus	Species	Rhamnaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO29463	Pogostemon cablin	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO17315	Ceanothus integerrimus	Species	Rhamnaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO17542	Aconitum orientale	Species	Ranunculaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO4916	Toxicodendron vernicifluum	Species	Anacardiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO9272	Artocarpus lakoocha	Species	Moraceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO20620	Eucalyptus cypellocarpa	Species	Myrtaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO29463	Pogostemon cablin	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO9272	Artocarpus lakoocha	Species	Moraceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO29463	Pogostemon cablin	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO29463	Pogostemon cablin	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO4916	Toxicodendron vernicifluum	Species	Anacardiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO18125	Suillus variegatus	Species	Suillaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO4022	Calycocorsus stipitatus	n.a.	n.a.	n.a.	n.a.	n.a.	n.a.	Database[UNPD]
NPO6234	Hemsleya panacis-scandens	Species	Cucurbitaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO20277	Pentzia eenii	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO3016	Litsea amara	Species	Lauraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO10718	Trigonostemon xyphophylloides	Species	Euphorbiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO25001	Melampodium pilosum	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO4965	Suberites caminatus	Species	Suberitidae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO12057	Carlina racemosa	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO4461	Meretrix petechialis	Species	Veneridae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO15338	Lampranthus aurantiacus	Species	Aizoaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO23977	Helichrysum moeserianum	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO3529	Vachellia schaffnerii	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO9495	Lupinus oreophilus	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO24375	Micrococcus luteus	Species	Micrococcaceae	Bacteria	n.a.	n.a.	n.a.	Database[UNPD]
NPO11056	Xanthoria resendei	Species	Teloschistaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO11628	Mytilus coruscus	Species	Mytilidae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO3696	Phyllostachys bambusoides	Species	Poaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO25819.1	Gueldenstaedtia verna subsp. multiflora	Subspecies	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO19504	Solanum canense	Species	Solanaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO20346	Acacia retinoides	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO18462	Calliactis parasitica	Species	Hormathiidae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO20620	Eucalyptus cypellocarpa	Species	Myrtaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO17315	Ceanothus integerrimus	Species	Rhamnaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO4916	Toxicodendron vernicifluum	Species	Anacardiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO17542	Aconitum orientale	Species	Ranunculaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO19033	Sargassum lacerifolium	Species	Sargassaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO9272	Artocarpus lakoocha	Species	Moraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO12227	Xylopia acutiflora	Species	Annonaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO29463	Pogostemon cablin	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO11234	Anaglyptus subfasciatus	Species	Cerambycidae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO10104	Laurencia chilensis	Species	Rhodomelaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO9892	Aspergillus taichungensis	Species	Aspergillaceae	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 NPC43562 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	23629
0.1-0.2	22228
0.2-0.3	2692
0.3-0.4	779
0.4-0.5	389
0.5-0.6	114
0.6-0.7	11
0.7-0.8	0
0.8-0.85	4
0.85-0.9	1
0.9-0.95	1
0.95-1	1

Similarity Score	Similarity Level	Natural Product ID
1.0	High Similarity	NPC236657
0.9462	High Similarity	NPC118440
0.85	High Similarity	NPC218954
0.8485	Intermediate Similarity	NPC95437
0.84	Intermediate Similarity	NPC114692
0.8384	Intermediate Similarity	NPC131469
0.8058	Intermediate Similarity	NPC120116
0.7757	Intermediate Similarity	NPC313110
0.7222	Intermediate Similarity	NPC187618
0.7188	Intermediate Similarity	NPC224121
0.6635	Remote Similarity	NPC12288
0.6364	Remote Similarity	NPC251768
0.6306	Remote Similarity	NPC162574
0.6204	Remote Similarity	NPC482748
0.6195	Remote Similarity	NPC64715
0.6195	Remote Similarity	NPC302887
0.6147	Remote Similarity	NPC472949
0.6111	Remote Similarity	NPC25605
0.6	Remote Similarity	NPC484059
0.6	Remote Similarity	NPC484060
0.6	Remote Similarity	NPC473884
0.5948	Remote Similarity	NPC301449
0.5948	Remote Similarity	NPC601290
0.592	Remote Similarity	NPC258617
0.5897	Remote Similarity	NPC160452
0.5887	Remote Similarity	NPC484061
0.5887	Remote Similarity	NPC484062
0.5882	Remote Similarity	NPC471962
0.5814	Remote Similarity	NPC484063
0.5814	Remote Similarity	NPC484064
0.5806	Remote Similarity	NPC82380
0.5806	Remote Similarity	NPC244296
0.5688	Remote Similarity	NPC164194
0.5678	Remote Similarity	NPC477075
0.5614	Remote Similarity	NPC192791
0.5603	Remote Similarity	NPC139044
0.5565	Remote Similarity	NPC482736
0.5565	Remote Similarity	NPC482738
0.5538	Remote Similarity	NPC11577
0.5538	Remote Similarity	NPC141600
0.5536	Remote Similarity	NPC174679
0.5536	Remote Similarity	NPC279554
0.5536	Remote Similarity	NPC309780
0.5528	Remote Similarity	NPC151543
0.5526	Remote Similarity	NPC475171
0.5526	Remote Similarity	NPC482717
0.5517	Remote Similarity	NPC11551
0.5508	Remote Similarity	NPC486563
0.55	Remote Similarity	NPC470477
0.5476	Remote Similarity	NPC277212
0.5476	Remote Similarity	NPC30279
0.5462	Remote Similarity	NPC114484
0.5439	Remote Similarity	NPC157868
0.5431	Remote Similarity	NPC114304
0.5429	Remote Similarity	NPC204407
0.5424	Remote Similarity	NPC123796
0.5417	Remote Similarity	NPC23275
0.5417	Remote Similarity	NPC477076
0.5417	Remote Similarity	NPC477079
0.5398	Remote Similarity	NPC59804
0.5397	Remote Similarity	NPC471550
0.5391	Remote Similarity	NPC470518
0.5391	Remote Similarity	NPC21691
0.5385	Remote Similarity	NPC148603
0.5372	Remote Similarity	NPC477077
0.5372	Remote Similarity	NPC477078
0.5366	Remote Similarity	NPC472267
0.5366	Remote Similarity	NPC107536
0.5366	Remote Similarity	NPC115656
0.5366	Remote Similarity	NPC280029
0.5366	Remote Similarity	NPC9470
0.5345	Remote Similarity	NPC242840
0.5339	Remote Similarity	NPC482722
0.5339	Remote Similarity	NPC471963
0.5323	Remote Similarity	NPC252657
0.5323	Remote Similarity	NPC88311
0.5308	Remote Similarity	NPC225791
0.5304	Remote Similarity	NPC488561
0.5294	Remote Similarity	NPC475504
0.5285	Remote Similarity	NPC480936
0.528	Remote Similarity	NPC123522
0.5276	Remote Similarity	NPC269484
0.5276	Remote Similarity	NPC97918
0.5259	Remote Similarity	NPC469946
0.5254	Remote Similarity	NPC44716
0.5234	Remote Similarity	NPC47995
0.5234	Remote Similarity	NPC57362
0.5234	Remote Similarity	NPC46823
0.5231	Remote Similarity	NPC476774
0.5231	Remote Similarity	NPC476780
0.5214	Remote Similarity	NPC112352
0.521	Remote Similarity	NPC475591
0.521	Remote Similarity	NPC236870
0.521	Remote Similarity	NPC471383
0.5207	Remote Similarity	NPC276093
0.5203	Remote Similarity	NPC469947
0.5203	Remote Similarity	NPC480948
0.52	Remote Similarity	NPC610204
0.5175	Remote Similarity	NPC136877
0.5175	Remote Similarity	NPC603870
0.5169	Remote Similarity	NPC30289
0.5169	Remote Similarity	NPC605226
0.5167	Remote Similarity	NPC257468
0.5164	Remote Similarity	NPC486564
0.5164	Remote Similarity	NPC481079
0.5161	Remote Similarity	NPC480939
0.5156	Remote Similarity	NPC283417
0.5156	Remote Similarity	NPC470218
0.5156	Remote Similarity	NPC200049
0.5139	Remote Similarity	NPC124828
0.5133	Remote Similarity	NPC270667
0.5126	Remote Similarity	NPC159309
0.5126	Remote Similarity	NPC164389
0.5126	Remote Similarity	NPC173859
0.5126	Remote Similarity	NPC86222
0.512	Remote Similarity	NPC213952
0.5118	Remote Similarity	NPC284449
0.5116	Remote Similarity	NPC252289
0.5116	Remote Similarity	NPC305793
0.5115	Remote Similarity	NPC265841
0.5115	Remote Similarity	NPC473452
0.5103	Remote Similarity	NPC485564
0.5082	Remote Similarity	NPC482740
0.5081	Remote Similarity	NPC187290
0.5079	Remote Similarity	NPC76972
0.5079	Remote Similarity	NPC469782
0.5079	Remote Similarity	NPC204414
0.5077	Remote Similarity	NPC4749
0.5075	Remote Similarity	NPC302543
0.5043	Remote Similarity	NPC482751
0.5042	Remote Similarity	NPC117714
0.5041	Remote Similarity	NPC323359
0.5041	Remote Similarity	NPC606145
0.5038	Remote Similarity	NPC476779
0.5037	Remote Similarity	NPC476775

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC43562 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.5 or Top200).

range	Tanimoto Coefficient
0-0.1	6963
0.1-0.2	2125
0.2-0.3	56
0.3-0.4	5
0.4-0.5	1
0.5-0.6	0
0.6-0.7	0
0.7-0.8	0
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
		NPD

Bioactivity similarity

Similar Natural Products in NPASS

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

A: chemistry similarity

B: biological targets similarity

C: networks similarity

D: cell-based bioactivity similarity

E: similarity based on clinical data