NPASS Compound

Structure

NPC254925 OpenBabel07101718332D 134148 0 0 1 0 0 0 0 0999 V2000 -8.8646 4.7215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6973 6.1638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5850 3.1520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4177 1.7098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4919 7.3078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6087 6.4612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7715 0.5658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8883 1.4124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9187 12.8529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6391 -4.9793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8781 9.7492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5985 -1.8756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3389 5.2808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0593 2.5928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5952 9.9029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3156 -2.0294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8646 5.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5850 2.1905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6232 7.7199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9028 0.1536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1896 11.9303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9100 -4.0568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9695 10.0637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6899 -2.1901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5476 4.7346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2680 3.1390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6973 4.2408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5300 5.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4177 3.6328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2504 2.1905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5822 13.5488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3026 -5.6752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6048 10.3788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3252 -2.5053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2076 4.8686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9280 3.0050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2367 6.6997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5838 5.6650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5162 1.1739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8634 2.2085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0358 9.0483 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7562 -1.1747 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.1240 11.7037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8444 -3.8301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7875 11.0078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5079 -3.1342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5300 4.7215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2504 3.1520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5166 13.3221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2370 -5.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4228 11.3230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1432 -3.4494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2849 3.9102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0054 3.9634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7875 12.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5079 -4.5260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5142 11.6374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2346 -3.7639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4936 3.3640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2141 4.5096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6250 3.7762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3454 4.0974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0939 1.9426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8143 5.9310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8685 8.5675 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5889 -0.6940 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.8685 7.6060 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5889 0.2675 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0358 7.1253 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7562 0.7483 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.5339 7.6060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2543 0.2675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3189 7.9123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9607 -0.0387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2810 11.6159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0014 -3.7423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6121 9.1710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3325 -1.2975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2431 5.6466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9636 2.2270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2031 7.6060 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9235 0.2675 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.6973 3.2793 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.3627 6.1638 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4177 4.5943 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0831 1.7098 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3113 14.4713 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0318 -6.5978 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.5134 10.0643 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2338 -2.1908 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9989 5.4148 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7193 2.4588 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9301 7.3657 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3591 4.7301 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2097 0.5078 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6387 3.1434 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.3627 4.2408 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0831 3.6328 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1801 14.0180 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9006 -6.1444 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.1494 11.9526 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8699 -4.0791 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1536 3.4980 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8740 4.3756 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7219 12.1728 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4423 -4.2993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3322 12.5816 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0526 -4.7080 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5710 2.4056 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2914 5.4679 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5339 8.5675 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2543 -0.6940 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2415 8.8707 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0381 -0.9971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7232 12.3991 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4437 -4.5255 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3679 8.5767 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0883 -0.7031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1118 6.0588 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8322 1.8148 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6866 10.8601 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4070 -2.9865 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2031 8.5675 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9235 -0.6940 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4707 2.8271 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1912 5.0464 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8289 8.6133 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5493 -0.7397 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7012 7.1253 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4216 0.7483 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7292 6.4592 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4497 1.4143 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2796 7.8736 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 17 2 0 0 0 0 1 27 1 0 0 0 0 2 17 1 0 0 0 0 2 28 2 0 0 0 0 3 18 2 0 0 0 0 3 29 1 0 0 0 0 4 18 1 0 0 0 0 4 30 2 0 0 0 0 5 19 2 0 0 0 0 5 37 1 0 0 0 0 6 19 1 0 0 0 0 6 38 2 0 0 0 0 7 20 2 0 0 0 0 7 39 1 0 0 0 0 8 20 1 0 0 0 0 8 40 2 0 0 0 0 9 21 2 0 0 0 0 9 31 1 0 0 0 0 10 22 2 0 0 0 0 10 32 1 0 0 0 0 11 23 2 0 0 0 0 11 33 1 0 0 0 0 12 24 2 0 0 0 0 12 34 1 0 0 0 0 13 25 2 0 0 0 0 13 35 1 0 0 0 0 14 26 2 0 0 0 0 14 36 1 0 0 0 0 15121 1 0 0 0 0 16122 1 0 0 0 0 17 71 1 0 0 0 0 18 72 1 0 0 0 0 19 73 1 0 0 0 0 20 74 1 0 0 0 0 21 43 1 0 0 0 0 21 75 1 0 0 0 0 22 44 1 0 0 0 0 22 76 1 0 0 0 0 23 45 1 0 0 0 0 23 77 1 0 0 0 0 24 46 1 0 0 0 0 24 78 1 0 0 0 0 25 61 1 0 0 0 0 25 79 1 0 0 0 0 26 62 1 0 0 0 0 26 80 1 0 0 0 0 27 47 2 0 0 0 0 27 83 1 0 0 0 0 28 47 1 0 0 0 0 28 84 1 0 0 0 0 29 48 2 0 0 0 0 29 85 1 0 0 0 0 30 48 1 0 0 0 0 30 86 1 0 0 0 0 31 49 2 0 0 0 0 31 87 1 0 0 0 0 32 50 2 0 0 0 0 32 88 1 0 0 0 0 33 51 2 0 0 0 0 33 89 1 0 0 0 0 34 52 2 0 0 0 0 34 90 1 0 0 0 0 35 53 2 0 0 0 0 35 91 1 0 0 0 0 36 54 2 0 0 0 0 36 92 1 0 0 0 0 37 64 2 0 0 0 0 37 93 1 0 0 0 0 38 64 1 0 0 0 0 38 94 1 0 0 0 0 39 63 2 0 0 0 0 39 95 1 0 0 0 0 40 63 1 0 0 0 0 40 96 1 0 0 0 0 41 15 1 1 0 0 0 41 65 1 0 0 0 0 41123 1 0 0 0 0 42 16 1 1 0 0 0 42 66 1 0 0 0 0 42124 1 0 0 0 0 43 45 1 0 0 0 0 43 55 2 0 0 0 0 44 46 1 0 0 0 0 44 56 2 0 0 0 0 45 57 2 0 0 0 0 46 58 2 0 0 0 0 47 97 1 0 0 0 0 48 98 1 0 0 0 0 49 55 1 0 0 0 0 49 99 1 0 0 0 0 50 56 1 0 0 0 0 50100 1 0 0 0 0 51 57 1 0 0 0 0 51101 1 0 0 0 0 52 58 1 0 0 0 0 52102 1 0 0 0 0 53 59 1 0 0 0 0 53103 1 0 0 0 0 54 60 1 0 0 0 0 54104 1 0 0 0 0 55105 1 0 0 0 0 56106 1 0 0 0 0 57107 1 0 0 0 0 58108 1 0 0 0 0 59 61 2 0 0 0 0 59109 1 0 0 0 0 60 62 2 0 0 0 0 60110 1 0 0 0 0 61125 1 0 0 0 0 62126 1 0 0 0 0 63125 1 0 0 0 0 64126 1 0 0 0 0 65 67 1 0 0 0 0 65127 1 6 0 0 0 66 68 1 0 0 0 0 66128 1 6 0 0 0 67 69 1 0 0 0 0 67129 1 1 0 0 0 68 70 1 0 0 0 0 68130 1 1 0 0 0 69 81 1 0 0 0 0 69131 1 6 0 0 0 70 82 1 0 0 0 0 70132 1 6 0 0 0 71111 2 0 0 0 0 71129 1 0 0 0 0 72112 2 0 0 0 0 72130 1 0 0 0 0 73113 2 0 0 0 0 73133 1 0 0 0 0 74114 2 0 0 0 0 74134 1 0 0 0 0 75115 2 0 0 0 0 75121 1 0 0 0 0 76116 2 0 0 0 0 76122 1 0 0 0 0 77117 2 0 0 0 0 77127 1 0 0 0 0 78118 2 0 0 0 0 78128 1 0 0 0 0 79119 2 0 0 0 0 79131 1 0 0 0 0 80120 2 0 0 0 0 80132 1 0 0 0 0 81123 1 1 0 0 0 81133 1 0 0 0 0 82124 1 1 0 0 0 82134 1 0 0 0 0 M END $$$$

Physi-Chem Properties

Molecular Weight:	1872.17
Volume:	1650.114
LogP:	3.439
LogD:	1.788
LogS:	-4.174
# Rotatable Bonds:	6
TPSA:	866.36
# H-Bond Aceptor:	52
# H-Bond Donor:	28
# Rings:	18
# Heavy Atoms:	52

MedChem Properties

QED Drug-Likeness Score:	0.067
Synthetic Accessibility Score:	8.393
Fsp3:	0.146
Lipinski Rule-of-5:	Rejected
Pfizer Rule:	Accepted
GSK Rule:	Rejected
BMS Rule:	1
Golden Triangle Rule:	Rejected
Chelating Alert:	1
PAINS Alert:	1

ADMET Properties (ADMETlab2.0)

ADMET: Absorption

Caco-2 Permeability:	-8.012
MDCK Permeability:	5.503968168341089e-06
Pgp-inhibitor:	0.038
Pgp-substrate:	0.0
Human Intestinal Absorption (HIA):	1.0
20% Bioavailability (F20%):	0.972
30% Bioavailability (F30%):	1.0

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.0
Plasma Protein Binding (PPB):	102.89427947998047%
Volume Distribution (VD):	-0.514
Pgp-substrate:	535.7661743164062%

ADMET: Metabolism

CYP1A2-inhibitor:	0.351
CYP1A2-substrate:	0.0
CYP2C19-inhibitor:	0.002
CYP2C19-substrate:	0.003
CYP2C9-inhibitor:	0.044
CYP2C9-substrate:	0.001
CYP2D6-inhibitor:	0.0
CYP2D6-substrate:	0.011
CYP3A4-inhibitor:	0.0
CYP3A4-substrate:	0.0

ADMET: Excretion

Clearance (CL):	11.926
Half-life (T1/2):	0.989

ADMET: Toxicity

hERG Blockers:	0.001
Human Hepatotoxicity (H-HT):	0.217
Drug-inuced Liver Injury (DILI):	0.999
AMES Toxicity:	0.025
Rat Oral Acute Toxicity:	0.0
Maximum Recommended Daily Dose:	0.605
Skin Sensitization:	0.987
Carcinogencity:	0.001
Eye Corrosion:	0.003
Eye Irritation:	0.98
Respiratory Toxicity:	0.0

Download Data

Data Type	Select
General Info & Identifiers & Properties
Structure MOL file
Source Organisms
Biological Activities
Similar NPs/Drugs

Natural Product: NPC254925

Natural Product ID:	NPC254925
*Common Name:**	YPSRDTZNKOFIAJ-QHNYOMBNSA-N
IUPAC Name:	n.a.
Synonyms:
Standard InCHIKey:	YPSRDTZNKOFIAJ-QHNYOMBNSA-N
Standard InCHI:	InChI=1S/C82H56O52/c83-27-1-17(2-28(84)47(27)97)71(111)129-67-65-41(15-121-75(115)21-9-31(87)49(99)55(105)43(21)45-23(77(117)127-65)11-33(89)51(101)57(45)107)123-81-69(67)131-79(119)25-13-35(91)53(103)59(109)61(25)125-63-39(95)7-20(8-40(63)96)74(114)134-82-70(132-80(120)26-14-36(92)54(104)60(110)62(26)126-64-37(93)5-19(6-38(64)94)73(113)133-81)68(130-72(112)18-3-29(85)48(98)30(86)4-18)66-42(124-82)16-122-76(116)22-10-32(88)50(100)56(106)44(22)46-24(78(118)128-66)12-34(90)52(102)58(46)108/h1-14,41-42,65-70,81-110H,15-16H2/t41-,42-,65-,66-,67+,68+,69-,70-,81+,82+/m1/s1
SMILES:	c1c(cc(c(c1O)O)O)C(=O)O[C@H]1[C@H]2[C@@H](COC(=O)c3cc(c(c(c3-c3c(cc(c(c3O)O)O)C(=O)O2)O)O)O)O[C@@H]2[C@@H]1OC(=O)c1cc(c(c(c1Oc1c(cc(cc1O)C(=O)O[C@H]1[C@@H]([C@H]([C@H]3[C@@H](COC(=O)c4cc(c(c(c4-c4c(cc(c(c4O)O)O)C(=O)O3)O)O)O)O1)OC(=O)c1cc(c(c(c1)O)O)O)OC(=O)c1cc(c(c(c1Oc1c(cc(cc1O)C(=O)O2)O)O)O)O)O)O)O)O
Synthetic Gene Cluster:	n.a.
ChEMBL Identifier:	CHEMBL2375777
PubChem CID:	16131652
Chemical Classification:**	CHEMONTID:0000000 [Organic compounds] [CHEMONTID:0000261] Phenylpropanoids and polyketides [CHEMONTID:0000238] Tannins [CHEMONTID:0001710] Hydrolyzable tannins

*Note: the InCHIKey will be temporarily assigned as the "Common Name" if no IUPAC name or alternative short name is available.
**Note: the Chemical Classification was calculated by NPClassifier Version 1.5. Reference: PMID:34662515.

Species Source

Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Isolation Part	Collection Location	Collection Time	Reference
NPO20417	Tamarix nilotica	Species	Tamaricaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[20405847]
NPO20417	Tamarix nilotica	Species	Tamaricaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[23675651]
NPO20417	Tamarix nilotica	Species	Tamaricaceae	Eukaryota	Leaves	n.a.	n.a.	PMID[26938659]
NPO20417	Tamarix nilotica	Species	Tamaricaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO20417	Tamarix nilotica	Species	Tamaricaceae	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	NP ID	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
Others	7

Activity Type	# Activity
Cell Line	4
Others	3

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT116	Cell Line	HL-60	Homo sapiens	CC50	=	55900.0	nM	PMID[479559]
NPT2394	Cell Line	HSC-4	Homo sapiens	CC50	=	43000.0	nM	PMID[479559]
NPT2385	Cell Line	HSC-3	Homo sapiens	CC50	=	47800.0	nM	PMID[479559]
NPT924	Cell Line	HSC-2	Homo sapiens	CC50	=	23000.0	nM	PMID[479559]
NPT27	Others	Unspecified		CC50	>	100000.0	nM	PMID[479559]
NPT27	Others	Unspecified		CC50	=	88300.0	nM	PMID[479559]
NPT27	Others	Unspecified		CC50	=	93600.0	nM	PMID[479559]

☑ Note for Activity Records:
☉ The quantitative biological activities were primarily integrated from ChEMBL (Version-30) database and were also directly collected from PubMed literature. PubMed PMID was provided as the reference link for each activity record.

Chemically structural similarity: I. Similar Active Natural Products in NPASS

Top-200 similar NPs were calculated against the active-NP-set (includes 4,3285 NPs with experimentally-derived bioactivity available in NPASS)

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules. Tc lies between [0, 1] where '1' indicates the highest similarity. What is Tanimoto coefficient

● The left chart: Distribution of similarity level between NPC254925 and all remaining natural products in the NPASS database.
● The right table: Most similar natural products (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	468
0.1-0.2	1956
0.2-0.3	4238
0.3-0.4	9586
0.4-0.5	8440
0.5-0.6	4747
0.6-0.7	5932
0.7-0.8	5686
0.8-0.85	1035
0.85-0.9	511
0.9-0.95	59
0.95-1	39

Similarity Score	Similarity Level	Natural Product ID
		NPC

Chemically structural similarity: II. Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC254925 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	398
0.1-0.2	1018
0.2-0.3	2080
0.3-0.4	2697
0.4-0.5	1780
0.5-0.6	802
0.6-0.7	253
0.7-0.8	98
0.8-0.85	16
0.85-0.9	8
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

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