NPASS Compound

Natural Product: NPC284449

Natural Product ID	NPC284449
Common Name ? The InCHIKey will be temporarily assigned as the "Common Name" if no IUPAC name or alternative short name is available.	Desacyl-Theasaponin E
IUPAC Name	(2S,3S,4S,5R,6R)-6-[[(3S,4S,6aR,6bS,8R,8aR,9R,10R,12aS,14aR,14bR)-4-formyl-8,9,10-trihydroxy-8a-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid
Synonyms	Desacyl-Theasaponin E
Synthetic Gene Cluster	n.a.
ChEMBL Identifier	CHEMBL527059
PubChem CID	10843814
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 159167 0 0 0 0 0 0 0 0999 V2000 -2.7393 -6.0375 3.4277 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2090 -4.8861 2.8063 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4179 -4.0564 2.3706 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0507 -2.9000 1.7473 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9580 -2.3800 0.9240 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.9663 -2.6419 -0.4036 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9099 -1.5871 -1.3065 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7506 -1.5080 -2.2078 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1270 -1.0577 -3.5101 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1473 -1.8388 -4.0024 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.4623 -1.6839 -3.3256 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.2576 -1.3159 -1.9020 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.6731 0.0405 -1.7641 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8808 0.1263 -1.1319 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.7862 0.6602 -2.0891 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.8824 1.2314 -1.4832 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2699 0.4019 -0.2778 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.2401 0.6153 0.7971 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.9394 1.0155 0.0551 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.8792 0.9189 0.9407 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3123 2.1792 1.2197 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.0002 2.2402 0.7080 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6781 3.5903 0.5779 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9948 4.3954 1.8206 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.1056 3.4259 2.9769 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.3089 2.5195 2.6768 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.4199 3.2514 3.0831 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9466 2.7138 3.1693 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2279 5.0176 1.6293 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.6097 1.5382 1.7366 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.5125 0.7941 0.2184 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1228 -2.9312 -3.3664 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2187 -1.8401 -5.4838 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1083 -2.4977 -6.1053 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3153 -1.1236 -6.2404 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5896 -0.9301 -1.8137 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4331 -1.6323 -1.9869 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3591 -0.9945 -3.1153 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7724 -0.6640 -2.8341 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9427 0.0261 -1.5071 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4941 -0.9574 -0.4690 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4522 -1.9339 -0.8707 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2371 -2.4118 0.3913 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1810 -3.2164 -1.2885 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9886 -3.7720 -2.3276 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2693 -0.1680 0.7877 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6200 0.3319 1.2410 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5515 0.8078 0.2192 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3874 0.2829 -1.1675 C 0 0 2 0 0 0 0 0 0 0 0 0 4.1695 1.0518 -2.1506 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4560 1.4744 -1.5664 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8575 1.2237 -0.3045 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9918 0.4672 0.6377 C 0 0 2 0 0 0 0 0 0 0 0 0 5.3320 -0.9724 0.5240 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1771 0.9086 2.0593 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5983 1.1297 2.4491 C 0 0 2 0 0 0 0 0 0 0 0 0 7.4555 1.8750 1.5033 C 0 0 2 0 0 0 0 0 0 0 0 0 7.1916 1.7329 0.0662 C 0 0 1 0 0 0 0 0 0 0 0 0 8.2415 0.8864 -0.6567 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5833 1.5847 -0.5750 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5496 2.8087 -1.4605 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6796 0.6794 -1.0902 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8906 2.0222 0.8350 C 0 0 2 0 0 0 0 0 0 0 0 0 8.8971 1.4715 1.8264 C 0 0 2 0 0 0 0 0 0 0 0 0 9.0375 0.0941 1.9518 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0073 3.3747 1.0117 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3026 3.3700 1.8841 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7403 3.5320 3.2058 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1789 -0.0665 2.9391 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5230 2.3485 0.2293 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2087 1.3028 -1.5563 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3615 -2.5678 1.5532 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.6989 -4.0610 1.5395 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.3842 -4.8592 1.5809 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.9491 -5.1467 0.2990 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3593 -4.4306 0.3967 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3974 -2.1415 2.8647 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2020 -5.7515 4.2821 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6843 -4.3307 3.6102 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5828 -5.1659 1.9611 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9295 -3.8232 3.3555 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8487 -1.2401 0.9834 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8048 -0.7007 -0.5833 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4557 -2.5692 -2.4682 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8197 -2.9044 -3.7601 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1099 -0.9132 -3.8375 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0654 -1.8881 -1.3433 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2961 -0.8673 -0.8405 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7619 2.3023 -1.2659 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7279 1.1475 -2.2000 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3049 -0.6479 -0.6152 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0210 -0.3715 1.2650 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0263 2.1122 -0.2119 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8586 2.9807 0.6556 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6021 3.7135 0.3680 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2736 3.9464 -0.3121 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2458 5.1971 2.0096 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3572 4.0328 3.8975 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2402 1.5804 3.2838 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9016 3.5784 2.3053 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3939 3.2602 3.8151 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1531 5.8563 1.0915 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9488 1.0648 2.5620 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7838 0.0696 0.8437 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5212 -3.6730 -3.5637 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4013 -1.0064 -7.2445 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7778 -2.6202 -2.4383 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1656 -0.0533 -3.4363 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3529 -1.6150 -4.0544 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0867 0.0947 -3.6103 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4865 -1.5074 -2.9938 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3645 -1.6178 -0.1480 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5556 -2.7890 1.0609 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7974 -1.6460 0.9054 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8608 -3.3281 0.1574 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9129 -3.6398 -0.5980 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4824 0.5857 0.7430 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9119 -0.9025 1.5654 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4284 1.0962 2.0215 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0917 -0.5363 1.7928 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8412 -0.7594 -1.1567 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6999 1.9313 -2.5961 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4144 0.3822 -3.0285 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1531 2.0443 -2.2133 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1527 -1.2324 1.2600 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5021 -1.6377 0.8203 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6579 -1.2997 -0.4995 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4917 1.7538 2.3332 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8095 0.0524 2.7013 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5385 1.7579 3.4050 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3516 2.7663 -0.3928 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9015 0.8019 -1.7077 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3427 -0.1172 -0.2577 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1273 3.6428 -0.8624 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8309 2.6028 -2.2874 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5534 3.0517 -1.8733 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1412 0.0543 -0.3005 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2886 -0.0245 -1.8605 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4935 1.2857 -1.5358 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8748 1.5739 1.1158 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1245 1.9175 2.8149 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8255 -0.1263 2.5019 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8506 3.7748 0.6993 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7912 4.0099 1.1615 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2074 3.5582 1.9061 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2249 4.2550 3.6415 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6793 -0.3667 3.7384 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8049 2.7204 1.0016 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3420 2.7677 -0.7830 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4962 2.7915 0.5175 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6927 1.9560 -2.3118 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1557 1.2349 -1.9045 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1563 1.8952 -0.6297 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1397 -2.0420 1.0083 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2215 -4.2886 2.4641 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6128 -5.8324 2.0673 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5589 -5.7561 -0.1665 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9409 -5.2014 0.4959 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0421 -2.6583 3.4161 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 13 14 1 0 14 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 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 25 28 1 0 24 29 1 0 18 30 1 0 17 31 1 0 11 32 1 0 10 33 1 0 33 34 2 0 33 35 1 0 8 36 1 0 36 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 1 42 44 1 0 44 45 2 0 41 46 1 0 46 47 1 0 47 48 1 0 48 49 1 0 49 50 1 0 50 51 1 0 51 52 2 0 52 53 1 0 53 54 1 1 53 55 1 0 55 56 1 0 56 57 1 0 57 58 1 0 58 59 1 0 59 60 1 0 60 61 1 0 60 62 1 0 60 63 1 0 63 64 1 0 64 65 1 0 63 66 1 0 57 67 1 1 67 68 1 0 56 69 1 0 48 70 1 6 40 71 1 6 5 72 1 0 72 73 1 0 73 74 1 0 74 75 1 0 73 76 1 0 72 77 1 0 74 3 1 0 12 7 1 0 19 14 1 0 26 21 1 0 42 37 1 0 53 48 1 0 64 57 1 0 49 40 1 0 58 52 1 0 1 78 1 0 2 79 1 0 2 80 1 0 3 81 1 1 5 82 1 6 7 83 1 1 8 84 1 6 10 85 1 1 11 86 1 6 12 87 1 1 14 88 1 1 16 89 1 0 16 90 1 0 17 91 1 6 18 92 1 1 19 93 1 6 21 94 1 6 23 95 1 0 23 96 1 0 24 97 1 1 25 98 1 1 26 99 1 1 27100 1 0 28101 1 0 29102 1 0 30103 1 0 31104 1 0 32105 1 0 35106 1 0 37107 1 6 38108 1 0 38109 1 0 39110 1 0 39111 1 0 41112 1 0 43113 1 0 43114 1 0 43115 1 0 44116 1 0 46117 1 0 46118 1 0 47119 1 0 47120 1 0 49121 1 1 50122 1 0 50123 1 0 51124 1 0 54125 1 0 54126 1 0 54127 1 0 55128 1 0 55129 1 0 56130 1 1 58131 1 6 59132 1 0 59133 1 0 61134 1 0 61135 1 0 61136 1 0 62137 1 0 62138 1 0 62139 1 0 63140 1 1 64141 1 1 65142 1 0 66143 1 0 67144 1 0 67145 1 0 68146 1 0 69147 1 0 70148 1 0 70149 1 0 70150 1 0 71151 1 0 71152 1 0 71153 1 0 72154 1 6 73155 1 1 74156 1 1 75157 1 0 76158 1 0 77159 1 0 M END

Standard InCHIKey	AHAHWTZZBKQAGE-FJCFLFMWSA-N
Standard InCHI	InChI=1S/C52H82O25/c1-47(2)13-21-20-7-8-26-48(3)11-10-28(49(4,18-54)25(48)9-12-50(26,5)51(20,6)14-27(58)52(21,19-55)41(67)40(47)66)73-46-39(77-44-34(64)32(62)31(61)24(15-53)72-44)36(35(65)37(75-46)42(68)69)74-45-38(30(60)23(57)17-71-45)76-43-33(63)29(59)22(56)16-70-43/h7,18,21-41,43-46,53,55-67H,8-17,19H2,1-6H3,(H,68,69)/t21-,22+,23-,24+,25?,26+,27+,28-,29-,30-,31-,32-,33+,34+,35-,36-,37-,38+,39+,40-,41-,43-,44-,45-,46+,48-,49-,50+,51+,52-/m0/s1
SMILES	OC[C@H]1O[C@@H](O[C@H]2[C@@H](O[C@@H]([C@H]([C@@H]2O[C@@H]2OC[C@@H]([C@@H]([C@H]2O[C@@H]2OC[C@H]([C@@H]([C@H]2O)O)O)O)O)O)C(=O)O)O[C@H]2CC[C@]3(C([C@]2(C)C=O)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)C[C@H]([C@@]2([C@H]3CC(C)(C)[C@H]([C@@H]2O)O)CO)O)C)C)[C@@H]([C@H]([C@H]1O)O)O

Calculated Properties

Physi-Chem Properties

Molecular Weight:	1106.51	Volume:	1042.786 ? Van der Waals volume.
Dense:	1.061	LogP:	0.077 ? The logarithm of the n-octanol/water distribution coefficients.
logD7.4:	1.085 ? The logarithm of the n-octanol/water distribution coefficient at pH=7.4.	LogS:	-2.809 ? The logarithm of aqueous solubility value.
Rotatable Bonds:	12.0	Rigid Bonds:	52.0
TPSA:	411.43 ? Topological Polar Surface Area.	H-Bond Acceptor:	25.0
H-Bond Donor:	15.0	Rings:	9.0
Heavy Atoms:	25.0

MedChem Properties

QED Drug-Likeness Score:	0.05	GASA:	1.0 ? GASA represents the probability of being difficult to synthesize, ranging from 0 to 1.
Synthetic Accessibility Score:	7.089	Fsp³:	0.923
MCE-18:	201.6 ? 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:	0.555	Fluc inhibitor:	0.0 ? The fluc inhibitor value is the probability of being fLuc inhibitors, within the range of 0 to 1.
Blue fluorescence:	0.001 ? The blue fluorescence value is the probability of being blue fluorescence, within the range of 0 to 1	Green fluorescence:	0.001 ? The green fluorescence value is the probability of being green fluorescence, within the range of 0 to 1
Reactive compounds:	0.294	Promiscuous compounds:	0.072

ADMET Properties (ADMETlab3.0)

ADMET: Absorption

Caco-2 Permeability:	-6.665	MDCK Permeability:	-4.961
Pgp-inhibitor:	0.0	Pgp-substrate:	0.999
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):	0.991
20% Bioavailability (F20%):	0.999	30% Bioavailability (F30%):	1.0
50% Bioavailability (F50%):	1.0

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.0	MRP1:	0.069
Plasma Protein Binding (PPB):	56.986%	Volume Distribution (VD):	-0.414
Fu:	28.759% ? The fraction unbound in plasms.	OATP1B1 inhibitor:	0.942
OATP1B3 inhibitor:	0.015	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:	0.0
HLM stability:	0.001 ? 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):

-0.235

Half-life (T1/2):

3.164

ADMET: Toxicity

hERG Blockers:	0.0	hERG Blockers (10um):	0.001
Human Hepatotoxicity (H-HT):	0.508	Drug-induced Liver Injury (DILI):	0.689
AMES Toxicity:	0.973	Rat Oral Acute Toxicity:	0.004
Maximum Recommended Daily Dose:	0.011	Skin Sensitization:	1.0
Carcinogencity:	0.019	Eye Corrosion:	0.0
Eye Irritation:	0.0	Respiratory Toxicity:	0.003
Drug-induced Neurotoxicity:	0.0	Ototoxicity:	1.0
Hematotoxicity:	0.876	Drug-induced Nephrotoxicity:	0.999
Genotoxicity:	0.979	RPMI-8226 Immunitoxicity:	0.385
A549 Cytotoxicity:	0.53	Hek293 Cytotoxicity:	0.252
BCF:	0.456 ? 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:	4.934 ? 48 hour Daphnia magna LC50. The unit of LC50DM is -log10[(mg/L)/(1000*MW)].	LC50FM:	3.836 ? 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
NPO8258	Camellia sinensis	Species	Theaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[ 16712885]
NPO8258	Camellia sinensis	Species	Theaceae	Eukaryota	n.a.	n.a.	n.a.	DOI[10.1016/j.foodchem.2013.08.121]
NPO8258	Camellia sinensis	Species	Theaceae	Eukaryota	Flowers	n.a.	n.a.	PMID[16180814]
NPO8258	Camellia sinensis	Species	Theaceae	Eukaryota	seeds	Shizuoka prefecture, Japan	n.a.	PMID[16499314]
NPO8258	Camellia sinensis	Species	Theaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[18068204]
NPO8258	Camellia sinensis	Species	Theaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[21434603]
NPO8258	Camellia sinensis	Species	Theaceae	Eukaryota	n.a.	flower	n.a.	PMID[21922925]
NPO8258	Camellia sinensis	Species	Theaceae	Eukaryota	flower buds	n.a.	n.a.	PMID[21925888]
NPO8258	Camellia sinensis	Species	Theaceae	Eukaryota	leaves	n.a.	n.a.	PMID[22377672]
NPO8258	Camellia sinensis	Species	Theaceae	Eukaryota	n.a.	leaf	n.a.	PMID[23265489]
NPO8258	Camellia sinensis	Species	Theaceae	Eukaryota	Leaves	Bandung, West Java, Indonesia		PMID[23621359]
NPO8258	Camellia sinensis	Species	Theaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[37255739]
NPO8258.1	Camellia sinensis var. assamica	Varieties	Theaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO8258	Camellia sinensis	Species	Theaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO8258	Camellia sinensis	Species	Theaceae	Eukaryota		n.a.	n.a.	Database[FooDB]
NPO8258	Camellia sinensis	Species	Theaceae	Eukaryota	n.a.	n.a.		Database[FooDB]
NPO8258	Camellia sinensis	Species	Theaceae	Eukaryota	Stem	n.a.	n.a.	Database[FooDB]
NPO8258	Camellia sinensis	Species	Theaceae	Eukaryota	Shoot	n.a.	n.a.	Database[FooDB]
NPO8258	Camellia sinensis	Species	Theaceae	Eukaryota	Seed Oil	n.a.	n.a.	Database[FooDB]
NPO8258	Camellia sinensis	Species	Theaceae	Eukaryota	Seed	n.a.	n.a.	Database[FooDB]
NPO8258	Camellia sinensis	Species	Theaceae	Eukaryota	Plant	n.a.	n.a.	Database[FooDB]
NPO8258	Camellia sinensis	Species	Theaceae	Eukaryota	Leaf Essent. Oil	n.a.	n.a.	Database[FooDB]
NPO8258	Camellia sinensis	Species	Theaceae	Eukaryota	Leaf	n.a.	n.a.	Database[FooDB]
NPO8258	Camellia sinensis	Species	Theaceae	Eukaryota	Cotyledon	n.a.	n.a.	Database[FooDB]
NPO8258.1	Camellia sinensis var. assamica	Varieties	Theaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO8258	Camellia sinensis	Species	Theaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO8258.1	Camellia sinensis var. assamica	Varieties	Theaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO8258	Camellia sinensis	Species	Theaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO8258	Camellia sinensis	Species	Theaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO8258	Camellia sinensis	Species	Theaceae	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
Activity	6

Activity Type	# Activity
Organism	6

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
NPT32	Organism	Mus musculus	Mus musculus	Activity	=	468.7	mg/dl	PMID[16180814]
NPT32	Organism	Mus musculus	Mus musculus	Activity	=	440.8	mg/dl	PMID[16180814]
NPT32	Organism	Mus musculus	Mus musculus	Activity	=	410.5	mg/dl	PMID[16180814]
NPT32	Organism	Mus musculus	Mus musculus	Activity	=	363.2	mg/dl	PMID[16180814]
NPT32	Organism	Mus musculus	Mus musculus	Activity	=	332.3	mg/dl	PMID[16180814]
NPT32	Organism	Mus musculus	Mus musculus	Activity	=	314.3	mg/dl	PMID[16180814]

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 NPC284449 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	22409
0.1-0.2	23149
0.2-0.3	3106
0.3-0.4	672
0.4-0.5	367
0.5-0.6	120
0.6-0.7	16
0.7-0.8	0
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Natural Product ID
0.7931	Intermediate Similarity	NPC476779
0.7863	Intermediate Similarity	NPC110700
0.7863	Intermediate Similarity	NPC476777
0.7603	Intermediate Similarity	NPC279915
0.7603	Intermediate Similarity	NPC476778
0.7477	Intermediate Similarity	NPC605226
0.7458	Intermediate Similarity	NPC476774
0.7265	Intermediate Similarity	NPC283417
0.7265	Intermediate Similarity	NPC200049
0.7167	Intermediate Similarity	NPC265841
0.7167	Intermediate Similarity	NPC488308
0.7167	Intermediate Similarity	NPC476780
0.7107	Intermediate Similarity	NPC271610
0.7107	Intermediate Similarity	NPC312650
0.7016	Intermediate Similarity	NPC476775
0.6825	Remote Similarity	NPC488309
0.6719	Remote Similarity	NPC476776
0.6609	Remote Similarity	NPC302887
0.6581	Remote Similarity	NPC160452
0.6557	Remote Similarity	NPC602995
0.6491	Remote Similarity	NPC44716
0.632	Remote Similarity	NPC71391
0.632	Remote Similarity	NPC192765
0.6283	Remote Similarity	NPC603026
0.627	Remote Similarity	NPC178264
0.625	Remote Similarity	NPC187290
0.623	Remote Similarity	NPC609119
0.619	Remote Similarity	NPC4749
0.6154	Remote Similarity	NPC302543
0.6111	Remote Similarity	NPC485563
0.6016	Remote Similarity	NPC25998
0.5902	Remote Similarity	NPC187618
0.5891	Remote Similarity	NPC21691
0.5878	Remote Similarity	NPC484059
0.5878	Remote Similarity	NPC484060
0.5877	Remote Similarity	NPC603870
0.584	Remote Similarity	NPC252657
0.584	Remote Similarity	NPC88311
0.5827	Remote Similarity	NPC475368
0.5785	Remote Similarity	NPC64715
0.575	Remote Similarity	NPC475591
0.575	Remote Similarity	NPC236870
0.5726	Remote Similarity	NPC104137
0.5726	Remote Similarity	NPC26626
0.5714	Remote Similarity	NPC117714
0.5704	Remote Similarity	NPC484063
0.5704	Remote Similarity	NPC484064
0.5692	Remote Similarity	NPC329828
0.5691	Remote Similarity	NPC301449
0.5691	Remote Similarity	NPC218954
0.5691	Remote Similarity	NPC23275
0.5691	Remote Similarity	NPC601290
0.568	Remote Similarity	NPC477195
0.5659	Remote Similarity	NPC475140
0.5635	Remote Similarity	NPC475119
0.5612	Remote Similarity	NPC485562
0.5591	Remote Similarity	NPC313110
0.5583	Remote Similarity	NPC30289
0.5556	Remote Similarity	NPC11242
0.5556	Remote Similarity	NPC59804
0.5546	Remote Similarity	NPC263756
0.5546	Remote Similarity	NPC80843
0.5546	Remote Similarity	NPC22956
0.5537	Remote Similarity	NPC164389
0.553	Remote Similarity	NPC484061
0.553	Remote Similarity	NPC484062
0.5508	Remote Similarity	NPC127056
0.5489	Remote Similarity	NPC473452
0.5476	Remote Similarity	NPC469947
0.5476	Remote Similarity	NPC480948
0.5442	Remote Similarity	NPC485564
0.544	Remote Similarity	NPC606145
0.5433	Remote Similarity	NPC480939
0.5433	Remote Similarity	NPC815
0.5433	Remote Similarity	NPC605294
0.5426	Remote Similarity	NPC478155
0.5426	Remote Similarity	NPC478154
0.542	Remote Similarity	NPC269484
0.542	Remote Similarity	NPC97918
0.5417	Remote Similarity	NPC213674
0.5391	Remote Similarity	NPC470475
0.5391	Remote Similarity	NPC472267
0.5391	Remote Similarity	NPC115656
0.5391	Remote Similarity	NPC288205
0.5391	Remote Similarity	NPC51465
0.5373	Remote Similarity	NPC286457
0.5366	Remote Similarity	NPC118440
0.5357	Remote Similarity	NPC489209
0.5354	Remote Similarity	NPC207738
0.5349	Remote Similarity	NPC473824
0.5338	Remote Similarity	NPC85154
0.5338	Remote Similarity	NPC82380
0.5338	Remote Similarity	NPC244296
0.5328	Remote Similarity	NPC11577
0.5328	Remote Similarity	NPC141600
0.5317	Remote Similarity	NPC323359
0.5317	Remote Similarity	NPC291903
0.5299	Remote Similarity	NPC470518
0.5285	Remote Similarity	NPC251768
0.5285	Remote Similarity	NPC480475
0.528	Remote Similarity	NPC79718
0.5276	Remote Similarity	NPC480473
0.5271	Remote Similarity	NPC185466
0.527	Remote Similarity	NPC124828
0.5263	Remote Similarity	NPC47995
0.5263	Remote Similarity	NPC277212
0.5263	Remote Similarity	NPC30279
0.5263	Remote Similarity	NPC46823
0.5246	Remote Similarity	NPC242840
0.5241	Remote Similarity	NPC489208
0.5234	Remote Similarity	NPC329976
0.5227	Remote Similarity	NPC470476
0.5227	Remote Similarity	NPC603137
0.5224	Remote Similarity	NPC181066
0.5191	Remote Similarity	NPC123522
0.5169	Remote Similarity	NPC1046
0.5161	Remote Similarity	NPC488526
0.5161	Remote Similarity	NPC232237
0.5156	Remote Similarity	NPC480474
0.5154	Remote Similarity	NPC107536
0.5154	Remote Similarity	NPC280029
0.5154	Remote Similarity	NPC9470
0.5149	Remote Similarity	NPC252289
0.5149	Remote Similarity	NPC305793
0.513	Remote Similarity	NPC100383
0.5122	Remote Similarity	NPC112352
0.512	Remote Similarity	NPC63159
0.5118	Remote Similarity	NPC236657
0.5118	Remote Similarity	NPC276093
0.5116	Remote Similarity	NPC475486
0.5116	Remote Similarity	NPC481078
0.5115	Remote Similarity	NPC610204
0.5109	Remote Similarity	NPC225791
0.5082	Remote Similarity	NPC470512
0.5082	Remote Similarity	NPC472949
0.5082	Remote Similarity	NPC488561
0.5079	Remote Similarity	NPC31193
0.5079	Remote Similarity	NPC475504
0.5079	Remote Similarity	NPC488517
0.5078	Remote Similarity	NPC324875
0.5078	Remote Similarity	NPC292677
0.5078	Remote Similarity	NPC477191
0.5076	Remote Similarity	NPC151543
0.5041	Remote Similarity	NPC174679
0.5041	Remote Similarity	NPC279554
0.5041	Remote Similarity	NPC469946
0.504	Remote Similarity	NPC2370
0.5039	Remote Similarity	NPC120116
0.5039	Remote Similarity	NPC488515
0.5039	Remote Similarity	NPC477193
0.5038	Remote Similarity	NPC471384

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC284449 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.5 or Top200).

range	Tanimoto Coefficient
0-0.1	6709
0.1-0.2	2387
0.2-0.3	50
0.3-0.4	4
0.4-0.5	0
0.5-0.6	0
0.6-0.7	0
0.7-0.8	0
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
		NPD

Bioactivity similarity

Similar Natural Products in NPASS

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

A: chemistry similarity

B: biological targets similarity

C: networks similarity

D: cell-based bioactivity similarity

E: similarity based on clinical data