NPASS Compound

Natural Product: NPC118440

Natural Product ID	NPC118440
Common Name ? The InCHIKey will be temporarily assigned as the "Common Name" if no IUPAC name or alternative short name is available.	3-O-[Beta-Dglucopyranosyl-(1->2)-Beta-D-Galactopyranosyl(1->2)-Beta-Dglucuronopyranosyl]Soyasapogenol B
IUPAC Name	(2S,3S,4S,5R,6R)-6-[[(3S,4R,4aR,6aR,6bS,8aR,9R,12aS,14aR,14bR)-9-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid
Synonyms
Synthetic Gene Cluster	n.a.
ChEMBL Identifier	CHEMBL505590
PubChem CID	44566983
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 6.0950 2.6966 3.8644 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4472 1.3611 3.7708 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3958 0.5303 3.0648 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1368 0.9375 1.7759 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2245 -0.1672 0.9116 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8349 0.1326 -0.3596 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6677 -0.5568 -0.6747 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5791 0.3106 -1.1783 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7440 0.8197 -2.4342 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1581 0.0209 -3.4401 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0426 -1.1320 -3.1000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9425 -1.6412 -1.7094 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9340 -2.6061 -1.5548 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3902 -0.8244 -3.3396 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0222 -0.3776 -4.3088 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8769 0.0231 -4.0597 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2001 -1.2032 -5.4188 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3446 -0.3486 -1.0251 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5182 0.3262 -0.1591 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6008 0.9420 -1.0191 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5028 -0.1493 -1.4842 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2568 -0.7988 -0.3202 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5373 -0.3934 0.9411 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0643 -0.5243 0.9537 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4623 -1.9144 1.0067 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4303 0.1722 2.2417 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8539 0.1520 2.1637 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2575 -1.0000 2.1293 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5690 -0.2048 2.2503 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3838 -0.3484 0.9916 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.6046 -0.1069 -0.2507 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.4524 -0.2595 -1.4586 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9048 -0.1246 -1.1695 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4309 0.3280 -0.0506 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4721 0.7396 1.0144 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.8978 2.0827 0.6094 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1030 0.9101 2.3438 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3940 1.6350 2.2517 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3808 0.8301 1.4427 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.9052 0.4000 0.1010 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.4561 1.2005 -1.0428 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9549 1.3607 -0.9957 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6488 0.4456 -1.9955 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2712 2.7884 -1.3940 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5557 1.1018 0.3536 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6266 1.7024 1.3702 C 0 0 1 0 0 0 0 0 0 0 0 0 -10.2017 1.8260 2.6114 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.7563 -0.3725 2.2920 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0811 -1.6728 1.0756 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3082 -2.2482 -0.6064 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6261 -0.6887 1.0562 C 0 0 1 0 0 0 0 0 0 0 0 0 6.6330 -1.5437 2.3087 C 0 0 2 0 0 0 0 0 0 0 0 0 5.6444 -0.9280 3.2544 C 0 0 1 0 0 0 0 0 0 0 0 0 6.1934 -1.0817 4.5502 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8904 -1.6844 2.8609 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1343 -1.3166 -0.0602 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2520 -0.6558 -0.5724 C 0 0 2 0 0 0 0 0 0 0 0 0 7.9957 -0.1311 -1.8412 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0062 0.7962 -2.1291 C 0 0 2 0 0 0 0 0 0 0 0 0 8.5030 1.7016 -3.2143 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4575 2.6679 -3.5695 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2023 -0.0248 -2.5832 C 0 0 2 0 0 0 0 0 0 0 0 0 10.1415 -1.4322 -2.0358 C 0 0 1 0 0 0 0 0 0 0 0 0 9.4814 -1.5005 -0.6652 C 0 0 1 0 0 0 0 0 0 0 0 0 10.4506 -1.0642 0.2449 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5296 -2.2922 -2.9510 O 0 0 0 0 0 0 0 0 0 0 0 0 11.3907 0.6190 -2.2619 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2381 3.1649 2.9859 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4432 1.2597 3.3344 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5493 1.0000 4.8333 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4406 0.7475 3.6425 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5288 -0.9374 1.3619 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3269 -1.1063 0.2295 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5502 1.2220 -0.4962 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7926 0.6857 -4.1232 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8016 -1.9570 -3.8135 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8815 -2.1394 -1.3997 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9204 -2.8993 -0.6074 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9199 -1.6099 -3.0291 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3864 -1.7019 -5.7836 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0629 1.2282 0.2186 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0756 1.3551 -1.9094 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0849 1.7898 -0.5344 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1919 0.2395 -2.2590 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8796 -0.9065 -2.0022 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7296 0.7205 1.0414 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6499 -2.3754 0.0326 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4636 -1.8804 1.5180 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1812 -2.4984 1.6886 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1572 1.2453 2.1997 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1367 -0.3485 3.1502 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2198 0.8184 2.8172 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5213 -2.0476 1.9783 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7172 -0.8883 3.0547 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1491 -0.5985 3.0930 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2504 0.8304 2.4681 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3002 0.9862 -0.2084 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2143 0.5386 -2.1992 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3097 -1.2118 -2.0081 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5649 -0.4483 -1.9944 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8546 2.2359 -0.4863 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9478 2.3263 1.1425 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5962 2.8995 0.9601 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2435 0.0019 2.9511 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4144 1.5556 2.9716 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3516 2.6748 1.8898 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8233 1.7090 3.2834 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2772 -0.6578 -0.0569 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9062 2.1588 -1.1016 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2414 0.6569 -1.9912 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9775 -0.4552 -1.4481 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0043 0.2116 -2.8731 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.5742 0.9659 -2.3543 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4956 3.4855 -1.0094 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.2810 3.0809 -1.0351 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1944 2.8564 -2.5081 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.5491 1.6288 0.3828 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6452 0.0234 0.6018 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3079 2.7068 1.0037 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7306 2.6699 2.6904 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3352 -0.3132 3.3192 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4205 -1.3284 1.8349 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8645 -0.4149 2.4460 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0464 -1.5307 1.6491 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5027 -2.3754 1.7423 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3808 -2.1262 0.1331 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3157 -2.6316 -0.9496 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0230 -2.9202 0.2220 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6303 -2.5592 -1.4608 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2812 0.2103 1.2252 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2011 -2.5319 1.9888 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6863 -1.5085 3.3082 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1762 -0.9453 4.5434 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4048 -2.3073 2.2873 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4799 0.2379 0.0690 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2761 1.4004 -1.2456 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2737 1.1258 -4.1424 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5412 2.1575 -2.9025 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0521 2.7393 -2.7619 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1477 -0.0615 -3.7022 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1898 -1.7909 -1.9081 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2981 -2.5668 -0.4614 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3553 -1.3866 0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9763 -1.7914 -3.6086 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0412 -0.0343 -1.8972 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 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 11 14 1 0 10 15 1 0 15 16 2 0 15 17 1 0 8 18 1 0 18 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 6 24 26 1 0 26 27 1 0 23 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 2 0 34 35 1 0 35 36 1 6 35 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 42 44 1 0 42 45 1 0 45 46 1 0 46 47 1 0 39 48 1 1 30 49 1 6 22 50 1 6 5 51 1 0 51 52 1 0 52 53 1 0 53 54 1 0 52 55 1 0 51 56 1 0 56 57 1 0 57 58 1 0 58 59 1 0 59 60 1 0 60 61 1 0 59 62 1 0 62 63 1 0 63 64 1 0 64 65 1 0 63 66 1 0 62 67 1 0 53 3 1 0 64 57 1 0 12 7 1 0 24 19 1 0 35 30 1 0 46 39 1 0 31 22 1 0 40 34 1 0 1 68 1 0 2 69 1 0 2 70 1 0 3 71 1 1 5 72 1 1 7 73 1 1 8 74 1 1 10 75 1 6 11 76 1 6 12 77 1 1 13 78 1 0 14 79 1 0 17 80 1 0 19 81 1 1 20 82 1 0 20 83 1 0 21 84 1 0 21 85 1 0 23 86 1 1 25 87 1 0 25 88 1 0 25 89 1 0 26 90 1 0 26 91 1 0 27 92 1 0 28 93 1 0 28 94 1 0 29 95 1 0 29 96 1 0 31 97 1 1 32 98 1 0 32 99 1 0 33100 1 0 36101 1 0 36102 1 0 36103 1 0 37104 1 0 37105 1 0 38106 1 0 38107 1 0 40108 1 6 41109 1 0 41110 1 0 43111 1 0 43112 1 0 43113 1 0 44114 1 0 44115 1 0 44116 1 0 45117 1 0 45118 1 0 46119 1 6 47120 1 0 48121 1 0 48122 1 0 48123 1 0 49124 1 0 49125 1 0 49126 1 0 50127 1 0 50128 1 0 50129 1 0 51130 1 1 52131 1 6 53132 1 1 54133 1 0 55134 1 0 57135 1 1 59136 1 1 60137 1 0 60138 1 0 61139 1 0 62140 1 6 63141 1 1 64142 1 1 65143 1 0 66144 1 0 67145 1 0 M END

Standard InCHIKey	WFRQIKSNAYYUJZ-OEQMWDDXSA-N
Standard InCHI	InChI=1S/C48H78O19/c1-43(2)16-22-21-8-9-26-45(4)12-11-28(46(5,20-51)25(45)10-13-48(26,7)47(21,6)15-14-44(22,3)27(52)17-43)64-42-38(34(58)33(57)36(65-42)39(60)61)67-41-37(32(56)30(54)24(19-50)63-41)66-40-35(59)31(55)29(53)23(18-49)62-40/h8,22-38,40-42,49-59H,9-20H2,1-7H3,(H,60,61)/t22-,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	OC[C@H]1O[C@@H](O[C@H]2[C@@H](O[C@@H]([C@H]([C@@H]2O)O)C(=O)O)O[C@H]2CC[C@]3([C@H]([C@]2(C)CO)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)CC[C@@]2([C@H]3CC(C)(C)C[C@H]2O)C)C)C)[C@@H]([C@H]([C@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O

Calculated Properties

Physi-Chem Properties

Molecular Weight:	958.51	Volume:	932.053 ? Van der Waals volume.
Dense:	1.028	LogP:	0.695 ? The logarithm of the n-octanol/water distribution coefficients.
logD7.4:	1.713 ? The logarithm of the n-octanol/water distribution coefficient at pH=7.4.	LogS:	-3.445 ? The logarithm of aqueous solubility value.
Rotatable Bonds:	10.0	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:	0.099	GASA:	1.0 ? GASA represents the probability of being difficult to synthesize, ranging from 0 to 1.
Synthetic Accessibility Score:	6.422	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:	0.717	Fluc inhibitor:	0.0 ? The fluc inhibitor value is the probability of being fLuc inhibitors, within the range of 0 to 1.
Blue fluorescence:	0.007 ? 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:	0.269	Promiscuous compounds:	0.151

ADMET Properties (ADMETlab3.0)

ADMET: Absorption

Caco-2 Permeability:	-6.297	MDCK Permeability:	-5.167
Pgp-inhibitor:	0.0	Pgp-substrate:	0.242
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):	0.818
20% Bioavailability (F20%):	0.81	30% Bioavailability (F30%):	0.933
50% Bioavailability (F50%):	1.0

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.002	MRP1:	0.931
Plasma Protein Binding (PPB):	71.169%	Volume Distribution (VD):	-0.483
Fu:	19.827% ? The fraction unbound in plasms.	OATP1B1 inhibitor:	0.999
OATP1B3 inhibitor:	0.224	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:	0.0
CYP2B6-substrate:	0.0	CYP2C8-inhibitor:	0.001
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):

0.023

Half-life (T1/2):

2.814

ADMET: Toxicity

hERG Blockers:	0.001	hERG Blockers (10um):	0.001
Human Hepatotoxicity (H-HT):	0.673	Drug-induced Liver Injury (DILI):	0.95
AMES Toxicity:	0.902	Rat Oral Acute Toxicity:	0.003
Maximum Recommended Daily Dose:	0.001	Skin Sensitization:	1.0
Carcinogencity:	0.273	Eye Corrosion:	0.0
Eye Irritation:	0.001	Respiratory Toxicity:	0.001
Drug-induced Neurotoxicity:	0.0	Ototoxicity:	0.999
Hematotoxicity:	0.788	Drug-induced Nephrotoxicity:	0.998
Genotoxicity:	0.55	RPMI-8226 Immunitoxicity:	0.109
A549 Cytotoxicity:	0.731	Hek293 Cytotoxicity:	0.238
BCF:	0.638 ? 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:	3.266 ? 48 hour Tetrahymena pyriformis IGC50. The unit of IGC50 is -log10[(mg/L)/(1000*MW)].
LC50DM:	4.726 ? 48 hour Daphnia magna LC50. The unit of LC50DM is -log10[(mg/L)/(1000*MW)].	LC50FM:	3.712 ? 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
NPO32725	soybeans	n.a.	n.a.	n.a.	n.a.	n.a.	n.a.	PMID[12088420]

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
ED50	6

Activity Type	# Activity
Cell line	1
Non-molecular	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
NPT90	Cell line	DU-145	Homo sapiens	ED50	=	5.75	ug ml-1	PMID[20439614]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	ED50	=	8.97	ug ml-1	PMID[12088420]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	ED50	=	7.36	ug ml-1	PMID[12088420]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	ED50	=	9.87	ug ml-1	PMID[12088420]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	ED50	=	31.55	ug ml-1	PMID[12088420]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	ED50	=	40.68	ug ml-1	PMID[12088420]

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 NPC118440 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	22917
0.1-0.2	22671
0.2-0.3	2938
0.3-0.4	799
0.4-0.5	379
0.5-0.6	120
0.6-0.7	14
0.7-0.8	0
0.8-0.85	3
0.85-0.9	0
0.9-0.95	1
0.95-1	0

Similarity Score	Similarity Level	Natural Product ID
0.9462	High Similarity	NPC236657
0.81	Intermediate Similarity	NPC114692
0.802	Intermediate Similarity	NPC218954
0.8	Intermediate Similarity	NPC95437
0.79	Intermediate Similarity	NPC131469
0.7596	Intermediate Similarity	NPC120116
0.7419	Intermediate Similarity	NPC224121
0.7315	Intermediate Similarity	NPC313110
0.6944	Remote Similarity	NPC187618
0.6698	Remote Similarity	NPC251768
0.6514	Remote Similarity	NPC64715
0.6514	Remote Similarity	NPC302887
0.6476	Remote Similarity	NPC472949
0.6381	Remote Similarity	NPC482748
0.6321	Remote Similarity	NPC473884
0.625	Remote Similarity	NPC301449
0.625	Remote Similarity	NPC601290
0.6195	Remote Similarity	NPC160452
0.619	Remote Similarity	NPC12288
0.6083	Remote Similarity	NPC82380
0.6083	Remote Similarity	NPC244296
0.6	Remote Similarity	NPC164194
0.5909	Remote Similarity	NPC192791
0.5893	Remote Similarity	NPC162574
0.5818	Remote Similarity	NPC475171
0.5804	Remote Similarity	NPC11551
0.5794	Remote Similarity	NPC11577
0.5794	Remote Similarity	NPC141600
0.576	Remote Similarity	NPC484059
0.576	Remote Similarity	NPC484060
0.5743	Remote Similarity	NPC204407
0.5727	Remote Similarity	NPC157868
0.569	Remote Similarity	NPC23275
0.5688	Remote Similarity	NPC25605
0.5688	Remote Similarity	NPC309780
0.5688	Remote Similarity	NPC59804
0.568	Remote Similarity	NPC258617
0.5676	Remote Similarity	NPC482717
0.5645	Remote Similarity	NPC470518
0.5645	Remote Similarity	NPC484061
0.5645	Remote Similarity	NPC484062
0.563	Remote Similarity	NPC472267
0.563	Remote Similarity	NPC107536
0.563	Remote Similarity	NPC115656
0.563	Remote Similarity	NPC280029
0.563	Remote Similarity	NPC9470
0.5625	Remote Similarity	NPC242840
0.5583	Remote Similarity	NPC252657
0.5583	Remote Similarity	NPC88311
0.5581	Remote Similarity	NPC484063
0.5581	Remote Similarity	NPC484064
0.5575	Remote Similarity	NPC114304
0.5536	Remote Similarity	NPC469946
0.5534	Remote Similarity	NPC57362
0.5526	Remote Similarity	NPC44716
0.55	Remote Similarity	NPC471962
0.5478	Remote Similarity	NPC475591
0.5478	Remote Similarity	NPC236870
0.5476	Remote Similarity	NPC476774
0.5476	Remote Similarity	NPC476780
0.5462	Remote Similarity	NPC469947
0.5462	Remote Similarity	NPC480948
0.5455	Remote Similarity	NPC136877
0.5455	Remote Similarity	NPC610204
0.5446	Remote Similarity	NPC488561
0.5439	Remote Similarity	NPC30289
0.5439	Remote Similarity	NPC605226
0.5417	Remote Similarity	NPC480939
0.5417	Remote Similarity	NPC480936
0.5413	Remote Similarity	NPC270667
0.5403	Remote Similarity	NPC269484
0.5403	Remote Similarity	NPC283417
0.5403	Remote Similarity	NPC470218
0.5403	Remote Similarity	NPC200049
0.5403	Remote Similarity	NPC97918
0.5391	Remote Similarity	NPC159309
0.5391	Remote Similarity	NPC86222
0.5366	Remote Similarity	NPC284449
0.536	Remote Similarity	NPC252289
0.536	Remote Similarity	NPC305793
0.5354	Remote Similarity	NPC265841
0.5345	Remote Similarity	NPC139044
0.5333	Remote Similarity	NPC187290
0.5315	Remote Similarity	NPC603870
0.5304	Remote Similarity	NPC117714
0.5299	Remote Similarity	NPC475504
0.5294	Remote Similarity	NPC477075
0.5294	Remote Similarity	NPC606145
0.5285	Remote Similarity	NPC151543
0.5271	Remote Similarity	NPC476779
0.5267	Remote Similarity	NPC476775
0.5263	Remote Similarity	NPC22956
0.5259	Remote Similarity	NPC40775
0.5259	Remote Similarity	NPC480475
0.5238	Remote Similarity	NPC277212
0.5238	Remote Similarity	NPC30279
0.5238	Remote Similarity	NPC606107
0.5221	Remote Similarity	NPC127056
0.5217	Remote Similarity	NPC75417
0.521	Remote Similarity	NPC276093
0.521	Remote Similarity	NPC114484
0.52	Remote Similarity	NPC482736
0.52	Remote Similarity	NPC482738
0.5197	Remote Similarity	NPC4749
0.5175	Remote Similarity	NPC295371
0.5175	Remote Similarity	NPC482751
0.5172	Remote Similarity	NPC309714
0.5169	Remote Similarity	NPC31193
0.5169	Remote Similarity	NPC222580
0.5169	Remote Similarity	NPC123796
0.5159	Remote Similarity	NPC471550
0.5156	Remote Similarity	NPC21691
0.5138	Remote Similarity	NPC480937
0.5133	Remote Similarity	NPC174679
0.5133	Remote Similarity	NPC279554
0.5128	Remote Similarity	NPC148603
0.5126	Remote Similarity	NPC486563
0.5124	Remote Similarity	NPC470477
0.5124	Remote Similarity	NPC480474
0.5116	Remote Similarity	NPC488308
0.5088	Remote Similarity	NPC473373
0.5086	Remote Similarity	NPC482741
0.5086	Remote Similarity	NPC482745
0.5086	Remote Similarity	NPC482743
0.5086	Remote Similarity	NPC146753
0.5083	Remote Similarity	NPC281148
0.5083	Remote Similarity	NPC247315
0.5083	Remote Similarity	NPC482728
0.5081	Remote Similarity	NPC610461
0.5078	Remote Similarity	NPC181066
0.5078	Remote Similarity	NPC329923
0.5078	Remote Similarity	NPC475281
0.5077	Remote Similarity	NPC271610
0.5077	Remote Similarity	NPC225791
0.5077	Remote Similarity	NPC312650
0.5043	Remote Similarity	NPC470512
0.5042	Remote Similarity	NPC297263
0.5041	Remote Similarity	NPC11242
0.5041	Remote Similarity	NPC482737
0.5041	Remote Similarity	NPC477076
0.5041	Remote Similarity	NPC477079
0.5039	Remote Similarity	NPC475140

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC118440 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.5 or Top200).

range	Tanimoto Coefficient
0-0.1	6896
0.1-0.2	2182
0.2-0.3	66
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