NPASS Compound

Natural Product: NPC120123

Natural Product ID	NPC120123
Common Name ? The InCHIKey will be temporarily assigned as the "Common Name" if no IUPAC name or alternative short name is available.	(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-4,5-Dihydroxy-2-[[(3S,5R,8R,9R,10R,12R,13R,14R,17S)-12-Hydroxy-17-[(2S)-2-Hydroxy-6-Methylhept-5-En-2-Yl]-4,4,8,10,14-Pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-Dodecahydro-1H-Cyclopenta[A]Phenanthren-3-Yl]Oxy]-6-(Hydroxymethyl)Oxan-3-Yl]Oxy-6-(Hydroxymethyl)Oxane-3,4,5-Triol
IUPAC Name	(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-2-[[(3S,5R,8R,9R,10R,12R,13R,14R,17S)-12-hydroxy-17-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
Synonyms	20(S)-Ginsenoside Rg3
Synthetic Gene Cluster	n.a.
ChEMBL Identifier	CHEMBL398412
PubChem CID	9918693
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 127132 0 0 0 0 0 0 0 0999 V2000 10.5211 -1.1994 1.1858 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0241 -2.0178 0.0588 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5301 -1.4847 -1.0136 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4112 -0.0368 -1.2216 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0079 0.4015 -1.5165 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9994 0.0950 -0.4377 C 0 0 1 0 0 0 0 0 0 0 0 0 7.4204 0.8495 0.8146 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6398 0.4675 -0.9384 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4203 -0.3767 -2.2039 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0420 -0.9905 -2.0742 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3963 -0.0979 -1.1022 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1344 1.2400 -1.7389 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4928 0.0936 -0.0506 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0402 1.0931 0.9350 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6045 1.2454 1.2164 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6452 0.5581 0.3340 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2695 0.3337 0.9327 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2463 -0.5130 2.1356 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2230 1.7445 1.2642 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6640 1.8364 1.5750 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5624 1.1962 0.5238 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0720 -0.0941 0.0279 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5388 -1.2445 0.8956 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6479 -0.3566 -1.3545 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5793 -0.1395 -0.1998 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1324 -1.4396 -0.7567 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2388 -1.1752 -1.4020 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2118 -0.6597 -0.3664 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6456 -1.7488 0.5591 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7981 1.0769 1.1567 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7075 2.0181 0.7019 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.0462 1.4482 0.4973 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.1692 2.4706 0.5762 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.9015 3.6600 1.4121 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.4555 4.0660 1.2779 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.2198 5.3158 2.0968 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5787 5.1599 3.4165 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7184 2.9863 1.7672 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.7570 4.6848 0.9950 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.2725 1.8113 1.1731 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1237 0.8343 -0.7596 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6099 -0.4436 -0.6945 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.7670 -0.5845 -1.6586 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.4635 -1.9207 -1.4808 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.3804 -2.9938 -1.4558 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.2428 -2.6324 -0.5439 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.2826 -3.7722 -0.4574 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7397 -4.0352 -1.6914 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6514 -1.4363 -0.9991 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.9967 -4.1632 -1.0081 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.2330 -2.1427 -2.6137 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.6047 0.5011 -1.5314 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6932 0.8004 2.1594 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0247 -1.2514 -0.0809 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1000 -3.5002 0.1842 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0933 -1.8286 1.9257 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6866 -0.6767 1.6880 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2510 -0.4533 0.7563 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1684 -2.1236 -1.8363 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8615 0.4832 -0.3603 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0841 0.2530 -2.0885 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7104 0.0306 -2.5252 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0774 1.5231 -1.6752 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4773 1.1790 0.8004 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8517 1.8228 0.8877 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3287 0.2318 1.7317 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6603 1.5502 -1.1834 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5246 0.2648 -3.1051 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1250 -1.1938 -2.3162 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5863 -0.9412 -3.1072 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0779 -2.0587 -1.8109 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1900 2.0927 -1.0473 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2324 1.2530 -2.3808 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9824 1.4143 -2.4659 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7581 -0.8993 0.4118 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4985 2.0821 0.6272 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3628 1.0028 2.2980 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3577 2.3520 1.1889 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4124 1.2666 -0.5253 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1302 -1.5466 2.0039 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1924 -0.6093 2.6975 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4550 -0.0424 2.8882 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3582 2.1839 2.0716 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0382 2.3504 0.3313 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8621 1.3969 2.5731 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9263 2.9109 1.6622 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6821 1.9872 -0.2501 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0303 -2.1900 0.6609 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6236 -1.4180 0.7597 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4521 -0.9830 1.9889 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9652 -1.4220 -1.4761 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5577 0.2623 -1.4721 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9515 -0.0546 -2.1677 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4100 0.6206 -1.0275 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8085 -1.8013 -1.5560 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0225 -2.2503 -0.0483 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6044 -2.1720 -1.7291 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1590 -0.5342 -2.2872 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4198 -2.4029 0.0972 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1032 -1.3577 1.4884 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8298 -2.4327 0.8744 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3309 2.6164 -0.1585 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3042 0.6738 1.2549 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4720 2.7326 -0.4612 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1746 3.4547 2.4695 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2580 4.2676 0.2074 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1425 5.6317 1.9907 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8163 6.1390 1.6546 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9511 4.4753 3.8071 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5863 4.7394 1.5276 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0760 2.3813 1.1276 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8896 -0.6728 0.3659 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2958 -0.5388 -2.6835 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0274 -1.8869 -0.5477 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9860 -3.1054 -2.4829 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6569 -2.3678 0.4710 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8819 -4.6661 -0.1442 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5078 -3.6070 0.3362 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5902 -5.0027 -1.7811 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5630 -4.9410 -1.4046 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4960 -3.1094 -2.5996 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4388 1.1740 -2.2631 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0127 0.4415 2.7679 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3277 -1.8091 -0.4349 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4252 -3.9731 -0.5745 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1207 -3.8636 -0.0401 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7841 -3.8427 1.1912 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 3 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 6 11 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 1 17 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 22 24 1 0 22 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 1 21 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 35 38 1 0 34 39 1 0 33 40 1 0 32 41 1 0 41 42 1 0 42 43 1 0 43 44 1 0 44 45 1 0 45 46 1 0 46 47 1 0 47 48 1 0 46 49 1 0 45 50 1 0 44 51 1 0 43 52 1 0 14 53 1 0 6 54 1 1 2 55 1 0 13 8 1 0 28 16 1 0 38 31 1 0 49 42 1 0 28 11 1 0 25 17 1 0 1 56 1 0 1 57 1 0 1 58 1 0 3 59 1 0 4 60 1 0 4 61 1 0 5 62 1 0 5 63 1 0 7 64 1 0 7 65 1 0 7 66 1 0 8 67 1 6 9 68 1 0 9 69 1 0 10 70 1 0 10 71 1 0 12 72 1 0 12 73 1 0 12 74 1 0 13 75 1 1 14 76 1 6 15 77 1 0 15 78 1 0 16 79 1 6 18 80 1 0 18 81 1 0 18 82 1 0 19 83 1 0 19 84 1 0 20 85 1 0 20 86 1 0 21 87 1 6 23 88 1 0 23 89 1 0 23 90 1 0 24 91 1 0 24 92 1 0 24 93 1 0 25 94 1 6 26 95 1 0 26 96 1 0 27 97 1 0 27 98 1 0 29 99 1 0 29100 1 0 29101 1 0 31102 1 6 32103 1 1 33104 1 6 34105 1 1 35106 1 6 36107 1 0 36108 1 0 37109 1 0 39110 1 0 40111 1 0 42112 1 1 43113 1 6 44114 1 1 45115 1 6 46116 1 1 47117 1 0 47118 1 0 48119 1 0 50120 1 0 51121 1 0 52122 1 0 53123 1 0 54124 1 0 55125 1 0 55126 1 0 55127 1 0 M END

Standard InCHIKey	RWXIFXNRCLMQCD-JBVRGBGGSA-N
Standard InCHI	InChI=1S/C42H72O13/c1-21(2)10-9-14-42(8,51)22-11-16-41(7)29(22)23(45)18-27-39(5)15-13-28(38(3,4)26(39)12-17-40(27,41)6)54-37-35(33(49)31(47)25(20-44)53-37)55-36-34(50)32(48)30(46)24(19-43)52-36/h10,22-37,43-51H,9,11-20H2,1-8H3/t22-,23+,24+,25+,26-,27+,28-,29-,30+,31+,32-,33-,34+,35+,36-,37-,39-,40+,41+,42-/m0/s1
SMILES	CC(=CCC[C@@](C)([C@H]1CC[C@]2(C)[C@@H]1[C@@H](C[C@@H]1[C@@]3(C)CC[C@@H](C(C)(C)[C@@H]3CC[C@@]21C)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O)O)C

Calculated Properties

Physi-Chem Properties

Molecular Weight:	784.5	Volume:	795.286 ? Van der Waals volume.
Dense:	0.986	LogP:	2.474 ? The logarithm of the n-octanol/water distribution coefficients.
logD7.4:	3.095 ? The logarithm of the n-octanol/water distribution coefficient at pH=7.4.	LogS:	-4.766 ? The logarithm of aqueous solubility value.
Rotatable Bonds:	10.0	Rigid Bonds:	33.0
TPSA:	218.99 ? Topological Polar Surface Area.	H-Bond Acceptor:	13.0
H-Bond Donor:	9.0	Rings:	6.0
Heavy Atoms:	13.0

MedChem Properties

QED Drug-Likeness Score:	0.115	GASA:	1.0 ? GASA represents the probability of being difficult to synthesize, ranging from 0 to 1.
Synthetic Accessibility Score:	5.848	Fsp³:	0.952
MCE-18:	132.927 ? 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:	0.824	Fluc inhibitor:	0.0 ? The fluc inhibitor value is the probability of being fLuc inhibitors, within the range of 0 to 1.
Blue fluorescence:	0.002 ? 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:	0.285	Promiscuous compounds:	0.312

ADMET Properties (ADMETlab3.0)

ADMET: Absorption

Caco-2 Permeability:	-6.262	MDCK Permeability:	-5.071
Pgp-inhibitor:	0.003	Pgp-substrate:	0.202
PAMPA:	0.997 ? 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):	0.623
20% Bioavailability (F20%):	0.533	30% Bioavailability (F30%):	0.988
50% Bioavailability (F50%):	0.998

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.013	MRP1:	0.538
Plasma Protein Binding (PPB):	73.535%	Volume Distribution (VD):	-0.482
Fu:	19.783% ? The fraction unbound in plasms.	OATP1B1 inhibitor:	1.0
OATP1B3 inhibitor:	1.0	BCRP inhibitor:	0.001
BSEP inhibitor:	0.003

ADMET: Metabolism

CYP1A2-inhibitor:	0.0	CYP1A2-substrate:	0.0
CYP2C19-inhibitor:	0.294	CYP2C19-substrate:	0.0
CYP2C9-inhibitor:	0.0	CYP2C9-substrate:	0.0
CYP2D6-inhibitor:	0.0	CYP2D6-substrate:	0.0
CYP3A4-inhibitor:	0.018	CYP3A4-substrate:	0.02
CYP2B6-substrate:	0.0	CYP2C8-inhibitor:	0.706
HLM stability:	0.034 ? 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):

0.711

Half-life (T1/2):

2.309

ADMET: Toxicity

hERG Blockers:	0.01	hERG Blockers (10um):	0.019
Human Hepatotoxicity (H-HT):	0.765	Drug-induced Liver Injury (DILI):	0.481
AMES Toxicity:	0.898	Rat Oral Acute Toxicity:	0.008
Maximum Recommended Daily Dose:	0.006	Skin Sensitization:	1.0
Carcinogencity:	0.27	Eye Corrosion:	0.0
Eye Irritation:	0.006	Respiratory Toxicity:	0.018
Drug-induced Neurotoxicity:	0.004	Ototoxicity:	0.996
Hematotoxicity:	0.702	Drug-induced Nephrotoxicity:	0.984
Genotoxicity:	0.193	RPMI-8226 Immunitoxicity:	0.154
A549 Cytotoxicity:	0.92	Hek293 Cytotoxicity:	0.4
BCF:	1.31 ? 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:	3.437 ? 48 hour Tetrahymena pyriformis IGC50. The unit of IGC50 is -log10[(mg/L)/(1000*MW)].
LC50DM:	4.746 ? 48 hour Daphnia magna LC50. The unit of LC50DM is -log10[(mg/L)/(1000*MW)].	LC50FM:	3.965 ? 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
NPO20712	Panax quinquefolius	Species	Araliaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[ 12877918]
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]
NPO29141	Panax ginseng	Species	Araliaceae	Eukaryota	n.a.	n.a.	n.a.	DOI[10.1016/j.jarmap.2018.11.004]
NPO20712	Panax quinquefolius	Species	Araliaceae	Eukaryota	n.a.	n.a.	n.a.	DOI[10.1016/j.jarmap.2018.11.004]
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]
NPO28005	Panax japonicus	Species	Araliaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[12350149]
NPO21891	Panax notoginseng	Species	Araliaceae	Eukaryota	Flower buds	n.a.	n.a.	PMID[12880307]
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]
NPO21891	Panax notoginseng	Species	Araliaceae	Eukaryota	Stems	n.a.	n.a.	PMID[17663584]
NPO21891	Panax notoginseng	Species	Araliaceae	Eukaryota	Roots	n.a.	n.a.	PMID[18186611]
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]
NPO29141	Panax ginseng	Species	Araliaceae	Eukaryota	n.a.	leaf	n.a.	PMID[18409045]
NPO20081	Mycobacterium tuberculosis	Species	Mycobacteriaceae	Bacteria	n.a.	n.a.	n.a.	PMID[19276083]
NPO29141	Panax ginseng	Species	Araliaceae	Eukaryota	flower buds	n.a.	n.a.	PMID[19926279]
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]
NPO29141	Panax ginseng	Species	Araliaceae	Eukaryota	n.a.	root	n.a.	PMID[2092947]
NPO29141	Panax ginseng	Species	Araliaceae	Eukaryota	berry	n.a.	n.a.	PMID[21216145]
NPO28005.2	Panax japonicus var. major (burk.) wu et feng	Varieties	Araliaceae	Eukaryota	Roots	n.a.	n.a.	PMID[21417387]
NPO28005.2	Panax japonicus var. major (burk.) wu et feng	Varieties	Araliaceae	Eukaryota	n.a.	root	n.a.	PMID[21417387]
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]
NPO29141	Panax ginseng	Species	Araliaceae	Eukaryota	leaves	n.a.	n.a.	PMID[24290061]
NPO20081	Mycobacterium tuberculosis	Species	Mycobacteriaceae	Bacteria	n.a.	n.a.	n.a.	PMID[24516143]
NPO29141	Panax ginseng	Species	Araliaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[24968750]
NPO20081	Mycobacterium tuberculosis	Species	Mycobacteriaceae	Bacteria	n.a.	n.a.	n.a.	PMID[25028392]
NPO29141	Panax ginseng	Species	Araliaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[25152999]
NPO20712	Panax quinquefolius	Species	Araliaceae	Eukaryota	leaves and stems	n.a.	n.a.	PMID[25442304]
NPO21891	Panax notoginseng	Species	Araliaceae	Eukaryota	Steamed Roots	n.a.	n.a.	PMID[26200131]
NPO29141	Panax ginseng	Species	Araliaceae	Eukaryota	stems-leaves	n.a.	n.a.	PMID[26420067]
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]
NPO29141	Panax ginseng	Species	Araliaceae	Eukaryota	n.a.	stem	n.a.	PMID[27914541]
NPO28005	Panax japonicus	Species	Araliaceae	Eukaryota	Roots	n.a.	n.a.	PMID[28006911]
NPO28005	Panax japonicus	Species	Araliaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[28202328]
NPO29141	Panax ginseng	Species	Araliaceae	Eukaryota	Flower Buds	n.a.	n.a.	PMID[28345906]
NPO41816	Streptomyces spp. [n.a.]	Strain	Streptomycetaceae	Bacteria	n.a.	n.a.	n.a.	PMID[30196100]
NPO29141	Panax ginseng	Species	Araliaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[32129622]
NPO41816	Streptomyces spp. [n.a.]	Strain	Streptomycetaceae	Bacteria	n.a.	n.a.	n.a.	PMID[32808679]
NPO41816	Streptomyces spp. [n.a.]	Strain	Streptomycetaceae	Bacteria	n.a.	n.a.	n.a.	PMID[33974270]
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]
NPO29141	Panax ginseng	Species	Araliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO28011	Swertia japonica	Species	Gentianaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO20712	Panax quinquefolius	Species	Araliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO28614	Zieria smithii	Species	Rutaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO21891	Panax notoginseng	Species	Araliaceae	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]
NPO28005	Panax japonicus	Species	Araliaceae	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]
NPO29141	Panax ginseng	Species	Araliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO28011	Swertia japonica	Species	Gentianaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO28005.2	Panax japonicus var. major (burk.) wu et feng	Varieties	Araliaceae	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]
NPO29141	Panax ginseng	Species	Araliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[MetaboLights]
NPO29141	Panax ginseng	Species	Araliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO11144	Centella asiatica	Species	Apiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO20712	Panax quinquefolius	Species	Araliaceae	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]
NPO29141	Panax ginseng	Species	Araliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO21891	Panax notoginseng	Species	Araliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
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]
NPO28005	Panax japonicus	Species	Araliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO28005.2	Panax japonicus var. major (burk.) wu et feng	Varieties	Araliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO21891	Panax notoginseng	Species	Araliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO28005	Panax japonicus	Species	Araliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO20712	Panax quinquefolius	Species	Araliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO29141	Panax ginseng	Species	Araliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
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]
NPO29141	Panax ginseng	Species	Araliaceae	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]
NPO20712	Panax quinquefolius	Species	Araliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO28005	Panax japonicus	Species	Araliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO21891	Panax notoginseng	Species	Araliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]

Note for Reference:
In addition to directly collecting NP source organism data from primary literature (where reference will provided as NCBI PMID or DOI links), NPASS also integrated them from below databases:
☉ UNPD: Universal Natural Products Database [PMID: 23638153].
☉ StreptomeDB: a database of streptomycetes natural products [PMID: 33051671].
☉ TM-MC: a database of medicinal materials and chemical compounds in Northeast Asian traditional medicine [PMID: 26156871].
☉ TCM@Taiwan: a Traditional Chinese Medicine database [PMID: 21253603].
☉ TCMID: a Traditional Chinese Medicine database [PMID: 29106634].
☉ TCMSP: The traditional Chinese medicine systems pharmacology database and analysis platform [PMID: 24735618].
☉ HerDing: a herb recommendation system to treat diseases using genes and chemicals [PMID: 26980517].
☉ MetaboLights: a metabolomics database [PMID: 27010336].
☉ FooDB: a database of constituents, chemistry and biology of food species [www.foodb.ca].

NP Quantity Composition/Concentration

Organism ID	Organism Name	Organism Material Preparation	Organism Part	NP Quantity (Standard)	NP Quantity (Minimum)	NP Quantity (Maximum)	Quantity Unit	Reference

Note for Reference:
In addition to directly collecting NP quantitative data from primary literature (where reference will provided as NCBI PMID or DOI links), NPASS also integrated NP quantitative records for specific NP domains (e.g., NPS from foods or herbs) from domain-specific databases. These databases include:
☉ DUKE: Dr. Duke's Phytochemical and Ethnobotanical Databases.
☉ PHENOL EXPLORER: is the first comprehensive database on polyphenol content in foods [PMID: 24103452], its homepage can be accessed at here.
☉ FooDB: a database of constituents, chemistry and biology of food species [www.foodb.ca].

Biological Activity

Activity Type	# Activity
IC50	6
Potency	5
FC	1
Inhibition	6
Activity	28
Hit score	1

Activity Type	# Activity
Individual protein	7
Cell line	24
Others	10
Organism	4
Single protein	1
Non-molecular	1

Molecular-level activity

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT1044	Individual protein	DNA topoisomerase II alpha	Homo sapiens	IC50	>	250000.0	nM	PMID[20371180]
NPT143	Individual protein	DNA topoisomerase I	Homo sapiens	IC50	>	250000.0	nM	PMID[20371180]
NPT152	Individual protein	Nuclear factor erythroid 2-related factor 2	Homo sapiens	FC	=	2.0	n.a.	PMID[21956953]
NPT444	Individual protein	Ubiquitin carboxyl-terminal hydrolase 1	Homo sapiens	Potency	n.a.	354.8	nM	PubChem BioAssay data set
NPT41	Individual protein	Aldose reductase	Homo sapiens	IC50	>	200000.0	nM	PMID[25152999]
NPT20556	Single protein	Replicase polyprotein 1ab	Severe acute respiratory syndrome coronavirus 2	Inhibition	=	7.18	%	DOI[10.6019/CHEMBL4495564]
NPT692	Individual protein	Histone deacetylase 6	Homo sapiens	Inhibition	=	11.52	%	HDAC6 screening dataset using tau-based substrate in an enzymatic assay yields selective inhibitors and activators
NPT692	Individual protein	Histone deacetylase 6	Homo sapiens	Inhibition	=	-1.82	%	HDAC6 screening dataset using tau-based substrate in an enzymatic assay yields selective inhibitors and activators

In vitro activity

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT81	Cell line	A549	Homo sapiens	IC50	=	55.36	ug.mL-1	PMID[24321343]
NPT380	Cell line	U-251	Homo sapiens	Activity	=	99.1	%	PMID[25442304]
NPT76	Cell line	C6	Rattus norvegicus	Activity	=	53.07	%	PMID[25442304]
NPT65	Cell line	HepG2	Homo sapiens	IC50	=	54.0	ug.mL-1	PMID[25227718]
NPT519	Cell line	SH-SY5Y	Homo sapiens	Activity	=	17.0	%	PMID[28709827]
NPT519	Cell line	SH-SY5Y	Homo sapiens	Activity	=	10.3	%	PMID[28709827]
NPT519	Cell line	SH-SY5Y	Homo sapiens	Activity	=	2.7	%	PMID[28709827]
NPT519	Cell line	SH-SY5Y	Homo sapiens	Activity	=	69.9	%	PMID[28709827]
NPT519	Cell line	SH-SY5Y	Homo sapiens	Activity	=	13.0	%	PMID[28709827]
NPT519	Cell line	SH-SY5Y	Homo sapiens	Activity	=	11.3	%	PMID[28709827]
NPT519	Cell line	SH-SY5Y	Homo sapiens	Activity	=	5.8	%	PMID[28709827]
NPT519	Cell line	SH-SY5Y	Homo sapiens	Activity	=	70.0	%	PMID[28709827]
NPT519	Cell line	SH-SY5Y	Homo sapiens	Activity	=	7.9	%	PMID[28709827]
NPT519	Cell line	SH-SY5Y	Homo sapiens	Activity	=	5.7	%	PMID[28709827]
NPT519	Cell line	SH-SY5Y	Homo sapiens	Activity	=	8.9	%	PMID[28709827]
NPT519	Cell line	SH-SY5Y	Homo sapiens	Activity	=	77.5	%	PMID[28709827]
NPT519	Cell line	SH-SY5Y	Homo sapiens	Activity	=	5.0	%	PMID[28709827]
NPT519	Cell line	SH-SY5Y	Homo sapiens	Activity	=	4.8	%	PMID[28709827]
NPT519	Cell line	SH-SY5Y	Homo sapiens	Activity	=	9.8	%	PMID[28709827]
NPT519	Cell line	SH-SY5Y	Homo sapiens	Activity	=	80.4	%	PMID[28709827]
NPT519	Cell line	SH-SY5Y	Homo sapiens	Activity	=	8.0	%	PMID[28709827]
NPT519	Cell line	SH-SY5Y	Homo sapiens	Activity	=	2.8	%	PMID[28709827]
NPT20555	Organism	SARS-CoV-2	Severe acute respiratory syndrome coronavirus 2	Hit score	=	0.1968	n.a.	DOI[10.1101/2020.04.21.054387]
NPT20555	Organism	SARS-CoV-2	Severe acute respiratory syndrome coronavirus 2	Inhibition	=	-0.23	%	DOI[10.6019/CHEMBL4495565]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	Activity	=	124.0	%	PMID[21956953]
NPT1	Others	Radical scavenging activity	n.a.	Inhibition	=	20.0	%	PMID[16901695]
NPT1	Others	Radical scavenging activity	n.a.	IC50	=	440000.0	nM	PMID[16901695]
NPT2	Others	Unspecified	n.a.	Activity	=	16.1	%	PMID[17663584]
NPT2	Others	Unspecified	n.a.	Activity	=	35.9	%	PMID[17663584]
NPT2	Others	Unspecified	n.a.	Activity	=	140.0	%	PMID[17663584]
NPT2	Others	Unspecified	n.a.	Potency	n.a.	10322.5	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	Potency	n.a.	7079.5	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	Potency	n.a.	35481.3	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	Potency	n.a.	8912.5	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	Activity	=	3.07	%	PMID[21956953]

In vivo activity

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT32	Organism	Mus musculus	Mus musculus	Activity	=	63.0	%	PMID[29353722]

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 NPC120123 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	22005
0.1-0.2	22902
0.2-0.3	3587
0.3-0.4	1035
0.4-0.5	251
0.5-0.6	31
0.6-0.7	24
0.7-0.8	0
0.8-0.85	4
0.85-0.9	4
0.9-0.95	0
0.95-1	1

Similarity Score	Similarity Level	Natural Product ID
1.0	High Similarity	NPC8039
0.863	High Similarity	NPC88000
0.863	High Similarity	NPC4831
0.863	High Similarity	NPC472023
0.8519	High Similarity	NPC194842
0.8452	Intermediate Similarity	NPC472988
0.8452	Intermediate Similarity	NPC38217
0.8354	Intermediate Similarity	NPC165033
0.8354	Intermediate Similarity	NPC273879
0.7561	Intermediate Similarity	NPC312553
0.7439	Intermediate Similarity	NPC472897
0.7439	Intermediate Similarity	NPC472896
0.7381	Intermediate Similarity	NPC208477
0.7317	Intermediate Similarity	NPC159036
0.7011	Intermediate Similarity	NPC472252
0.7011	Intermediate Similarity	NPC245280
0.6905	Remote Similarity	NPC611039
0.6739	Remote Similarity	NPC208650
0.6667	Remote Similarity	NPC472987
0.6596	Remote Similarity	NPC220427
0.6593	Remote Similarity	NPC16520
0.6593	Remote Similarity	NPC211879
0.6593	Remote Similarity	NPC189852
0.6593	Remote Similarity	NPC155010
0.6484	Remote Similarity	NPC231340
0.6392	Remote Similarity	NPC14946
0.6392	Remote Similarity	NPC63368
0.6386	Remote Similarity	NPC234287
0.6292	Remote Similarity	NPC16573
0.6277	Remote Similarity	NPC234160
0.6235	Remote Similarity	NPC31907
0.6224	Remote Similarity	NPC159005
0.62	Remote Similarity	NPC135369
0.6196	Remote Similarity	NPC269627
0.6163	Remote Similarity	NPC47566
0.6163	Remote Similarity	NPC129372
0.6154	Remote Similarity	NPC181467
0.6145	Remote Similarity	NPC280825
0.6105	Remote Similarity	NPC286969
0.6	Remote Similarity	NPC488292
0.5962	Remote Similarity	NPC241381
0.5952	Remote Similarity	NPC473198
0.5849	Remote Similarity	NPC146868
0.5806	Remote Similarity	NPC69737
0.5765	Remote Similarity	NPC607273
0.5745	Remote Similarity	NPC488574
0.5714	Remote Similarity	NPC252253
0.5699	Remote Similarity	NPC473020
0.5648	Remote Similarity	NPC488294
0.5625	Remote Similarity	NPC276758
0.5625	Remote Similarity	NPC488291
0.5579	Remote Similarity	NPC488575
0.5446	Remote Similarity	NPC65167
0.5408	Remote Similarity	NPC164194
0.5385	Remote Similarity	NPC246124
0.5319	Remote Similarity	NPC45959
0.5312	Remote Similarity	NPC488576
0.5299	Remote Similarity	NPC488293
0.5288	Remote Similarity	NPC480947
0.5278	Remote Similarity	NPC610948
0.5256	Remote Similarity	NPC80530
0.5256	Remote Similarity	NPC273410
0.5161	Remote Similarity	NPC157659
0.5155	Remote Similarity	NPC139271
0.5152	Remote Similarity	NPC472715
0.5152	Remote Similarity	NPC236753
0.5152	Remote Similarity	NPC127801
0.51	Remote Similarity	NPC488577
0.5098	Remote Similarity	NPC25605
0.5056	Remote Similarity	NPC76486
0.5055	Remote Similarity	NPC473200

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC120123 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.5 or Top200).

range	Tanimoto Coefficient
0-0.1	7592
0.1-0.2	1486
0.2-0.3	63
0.3-0.4	8
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