NPASS Compound

Natural Product: NPC484832

Natural Product ID	NPC484832
Common Name ? The InCHIKey will be temporarily assigned as the "Common Name" if no IUPAC name or alternative short name is available.	CTKQCMANATZERI-RQPXDFNOSA-N
IUPAC Name	n.a.
Synonyms
Synthetic Gene Cluster	n.a.
ChEMBL Identifier	n.a.
PubChem CID	44448233
Chemical Classification	CHEMONTID:0000000 [Organic compounds] [CHEMONTID:0000012] Lipids and lipid-like molecules [CHEMONTID:0000259] Prenol lipids [CHEMONTID:0001553] Triterpenoids

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 143150 0 0 0 0 0 0 0 0999 V2000 -7.9859 0.4272 -2.5738 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6847 1.0248 -2.0026 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.0730 -0.0183 -1.1635 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0408 0.3426 -0.1670 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.4461 -0.3202 1.1447 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0601 1.8317 0.1180 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9457 2.4674 0.4432 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5957 1.8781 0.5715 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7214 0.4048 0.5287 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4117 -0.3427 0.6978 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3830 0.1184 -0.2282 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8630 -0.0747 2.1173 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3689 -0.8367 2.4108 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5617 -2.1305 1.6663 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7590 -2.7186 1.3404 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6505 -3.9370 0.4219 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2815 -3.3263 2.6605 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7652 -1.7824 0.7289 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2479 -2.1867 -0.6306 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6041 -1.5334 -0.8297 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6150 -0.0607 -0.5407 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3423 0.6040 -1.9024 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4794 -2.0312 0.6573 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6230 -2.7376 0.7779 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7980 -3.5995 -0.4416 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9124 -3.2531 -1.3585 C 0 0 2 0 0 0 0 0 0 0 0 0 5.2160 -3.1753 -0.5558 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8295 -2.9194 0.8633 C 0 0 1 0 0 0 0 0 0 0 0 0 5.8602 -2.7073 1.8885 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6362 -1.6273 1.9604 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5850 -1.5006 1.0043 C 0 0 1 0 0 0 0 0 0 0 0 0 7.7494 -0.1303 0.3990 C 0 0 1 0 0 0 0 0 0 0 0 0 9.1536 0.0192 -0.1610 C 0 0 2 0 0 0 0 0 0 0 0 0 9.8879 -1.2819 -0.3038 C 0 0 2 0 0 0 0 0 0 0 0 0 9.7009 -2.2339 0.8262 C 0 0 1 0 0 0 0 0 0 0 0 0 10.9458 -2.6664 1.5239 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8434 -1.6437 1.7433 O 0 0 0 0 0 0 0 0 0 0 0 0 11.2499 -0.9895 -0.4213 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9085 0.9549 0.5340 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7831 0.1287 -0.5293 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0320 1.2283 -0.1207 C 0 0 1 0 0 0 0 0 0 0 0 0 6.4342 2.3584 -1.0714 C 0 0 1 0 0 0 0 0 0 0 0 0 5.5110 3.5468 -0.9296 C 0 0 2 0 0 0 0 0 0 0 0 0 4.1274 3.0754 -1.2894 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0071 1.5771 -1.1901 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6806 1.0383 -0.0915 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1744 3.6842 -0.4524 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0042 4.5186 -1.8196 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7241 2.7658 -0.6793 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7894 -1.9401 0.8983 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8273 -4.4237 -0.7237 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6275 -2.0174 -1.9462 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7942 -4.9726 -0.0680 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3561 2.5243 0.0035 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.3119 2.2548 1.1272 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5148 3.1532 0.9968 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2712 4.5974 1.1722 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4778 2.7157 2.1143 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1898 2.7566 -0.2940 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.3353 2.8724 -1.4939 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9174 2.3713 -1.3734 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.1254 3.3429 -2.2308 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2101 4.0538 -1.7610 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4061 3.4683 -3.5936 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.2621 3.6672 -0.4477 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.7052 -0.6418 -2.8195 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2294 0.8665 -3.5624 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7906 0.3701 -1.8567 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0722 1.1037 -2.9543 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9309 -0.5890 -0.6861 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6413 -0.8041 -1.8520 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4883 -0.7687 1.0693 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4178 0.4014 2.0070 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8414 -1.1727 1.4400 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0256 3.5388 0.6436 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0023 2.3627 -0.2281 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1979 2.1831 1.5807 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2403 0.1588 1.5193 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6945 1.0408 -0.7496 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0904 -0.5792 -1.0354 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5715 0.4950 0.2633 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6625 -0.1668 2.8757 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6028 1.0271 2.1025 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3156 -0.2397 2.2407 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3903 -0.9981 3.5318 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0367 -2.8342 2.4252 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1796 -4.5744 0.8519 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5661 -4.5360 0.6001 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4849 -3.6732 -0.6123 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8498 -4.3319 2.8249 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3676 -3.4600 2.5564 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0317 -2.7125 3.5198 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6558 -1.8853 1.3885 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5549 -1.9686 -1.4468 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4765 -3.2904 -0.7152 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3822 -2.1161 -0.2890 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8433 -1.7418 -1.9181 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5323 1.6719 -1.9055 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3252 0.3343 -2.2884 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9833 0.0317 -2.6433 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6809 -3.3615 1.7061 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8601 -3.5459 -1.0904 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9748 -4.0585 -2.1238 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8306 -2.3649 -1.0236 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3177 -3.9102 1.1872 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5007 -3.6736 1.9572 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3002 -2.8086 2.8966 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5582 -2.3312 0.3031 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7058 0.5924 1.2676 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0291 0.4175 -1.2087 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6010 -1.8231 -1.2355 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1706 -3.1802 0.5038 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6932 -3.5920 2.1214 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3344 -1.9541 2.2794 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7532 -2.9997 0.8405 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6671 -0.8215 0.4662 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7218 0.8463 1.4974 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3631 1.6039 0.8860 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4605 1.9334 -2.0834 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5806 3.8925 0.1287 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9582 3.3754 -2.3449 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4739 1.0905 -2.0894 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9436 1.2894 -1.0939 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5707 4.5401 -0.1552 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4140 5.2626 -1.2734 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1057 3.3802 -1.3391 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5089 -5.0606 -0.0479 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1515 -2.0141 -2.8078 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4774 -5.5336 -0.8437 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1174 3.6306 0.1293 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7905 2.5650 2.0652 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7246 1.2387 1.1632 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2141 5.1453 0.9410 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1021 4.7881 2.2676 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4548 5.0584 0.6333 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2030 3.1533 3.0862 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3689 1.6176 2.2097 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5280 2.9311 1.8256 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6646 1.7808 -0.1267 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8637 2.3429 -2.3396 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3838 3.9544 -1.8284 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9716 4.2259 -4.1023 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0991 3.2217 -0.6611 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 1 4 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 6 10 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 15 17 1 0 15 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 6 14 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 35 37 1 0 34 38 1 0 33 39 1 0 32 40 1 0 40 41 1 0 41 42 1 0 42 43 1 0 43 44 1 0 44 45 1 0 45 46 1 0 44 47 1 0 43 48 1 0 42 49 1 0 28 50 1 0 27 51 1 0 26 52 1 0 25 53 1 0 6 54 1 0 54 55 1 0 55 56 1 0 56 57 1 0 56 58 1 0 56 59 1 0 59 60 1 0 60 61 1 0 61 62 1 6 62 63 2 0 62 64 1 0 59 65 1 0 61 2 1 0 21 4 1 0 50 24 1 0 61 54 1 0 21 9 1 0 37 31 1 0 46 41 1 0 18 10 1 0 1 66 1 0 1 67 1 0 1 68 1 0 2 69 1 6 3 70 1 0 3 71 1 0 5 72 1 0 5 73 1 0 5 74 1 0 7 75 1 0 8 76 1 0 8 77 1 0 9 78 1 1 11 79 1 0 11 80 1 0 11 81 1 0 12 82 1 0 12 83 1 0 13 84 1 0 13 85 1 0 14 86 1 1 16 87 1 0 16 88 1 0 16 89 1 0 17 90 1 0 17 91 1 0 17 92 1 0 18 93 1 1 19 94 1 0 19 95 1 0 20 96 1 0 20 97 1 0 22 98 1 0 22 99 1 0 22100 1 0 24101 1 1 25102 1 6 26103 1 6 27104 1 6 28105 1 1 29106 1 0 29107 1 0 31108 1 6 32109 1 1 33110 1 6 34111 1 6 35112 1 6 36113 1 0 36114 1 0 36115 1 0 38116 1 0 39117 1 0 41118 1 1 42119 1 6 43120 1 1 44121 1 6 45122 1 0 45123 1 0 47124 1 0 48125 1 0 49126 1 0 51127 1 0 52128 1 0 53129 1 0 54130 1 1 55131 1 0 55132 1 0 57133 1 0 57134 1 0 57135 1 0 58136 1 0 58137 1 0 58138 1 0 59139 1 1 60140 1 0 60141 1 0 64142 1 0 65143 1 0 M END

Standard InCHIKey	CTKQCMANATZERI-RQPXDFNOSA-N
Standard InCHI	InChI=1S/C48H78O17/c1-21-16-47(9)23(24-17-43(3,4)29(50)18-48(21,24)42(58)59)10-11-28-45(7)14-13-30(44(5,6)27(45)12-15-46(28,47)8)64-40-37(57)34(54)33(53)26(63-40)20-61-41-38(35(55)31(51)22(2)62-41)65-39-36(56)32(52)25(49)19-60-39/h10,21-22,24-41,49-57H,11-20H2,1-9H3,(H,58,59)/t21-,22-,24+,25-,26-,27+,28-,29+,30+,31+,32+,33-,34+,35+,36-,37-,38-,39+,40+,41-,45+,46-,47-,48+/m1/s1
SMILES	C[C@@H]1C[C@]2(C)C(=CC[C@@H]3[C@@]4(C)CC[C@@H](C(C)(C)[C@@H]4CC[C@@]23C)O[C@H]2[C@@H]([C@H]([C@@H]([C@@H](CO[C@H]3[C@@H]([C@H]([C@H]([C@@H](C)O3)O)O)O[C@H]3[C@@H]([C@H]([C@@H](CO3)O)O)O)O2)O)O)O)[C@@H]2CC(C)(C)[C@H](C[C@]12C(=O)O)O

Calculated Properties

Physi-Chem Properties

Molecular Weight:	926.52	Volume:	914.473 ? Van der Waals volume.
Dense:	1.013	LogP:	2.091 ? The logarithm of the n-octanol/water distribution coefficients.
logD7.4:	2.76 ? The logarithm of the n-octanol/water distribution coefficient at pH=7.4.	LogS:	-4.428 ? The logarithm of aqueous solubility value.
Rotatable Bonds:	8.0	Rigid Bonds:	45.0
TPSA:	274.75 ? Topological Polar Surface Area.	H-Bond Acceptor:	17.0
H-Bond Donor:	10.0	Rings:	8.0
Heavy Atoms:	17.0

MedChem Properties

QED Drug-Likeness Score:	0.122	GASA:	1.0 ? GASA represents the probability of being difficult to synthesize, ranging from 0 to 1.
Synthetic Accessibility Score:	6.459	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:	0.743	Fluc inhibitor:	0.0 ? The fluc inhibitor value is the probability of being fLuc inhibitors, within the range of 0 to 1.
Blue fluorescence:	0.004 ? 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:	0.206	Promiscuous compounds:	0.087

ADMET Properties (ADMETlab3.0)

ADMET: Absorption

Caco-2 Permeability:	-6.037	MDCK Permeability:	-5.142
Pgp-inhibitor:	0.0	Pgp-substrate:	0.201
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):	0.017
20% Bioavailability (F20%):	0.385	30% Bioavailability (F30%):	0.876
50% Bioavailability (F50%):	0.995

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.001	MRP1:	0.6
Plasma Protein Binding (PPB):	71.759%	Volume Distribution (VD):	-0.498
Fu:	19.702% ? The fraction unbound in plasms.	OATP1B1 inhibitor:	1.0
OATP1B3 inhibitor:	0.999	BCRP inhibitor:	0.0
BSEP inhibitor:	0.036

ADMET: Metabolism

CYP1A2-inhibitor:	0.007	CYP1A2-substrate:	0.0
CYP2C19-inhibitor:	0.003	CYP2C19-substrate:	0.0
CYP2C9-inhibitor:	0.0	CYP2C9-substrate:	0.0
CYP2D6-inhibitor:	0.0	CYP2D6-substrate:	0.0
CYP3A4-inhibitor:	0.355	CYP3A4-substrate:	0.21
CYP2B6-substrate:	0.0	CYP2C8-inhibitor:	0.242
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):

0.285

Half-life (T1/2):

2.849

ADMET: Toxicity

hERG Blockers:	0.003	hERG Blockers (10um):	0.003
Human Hepatotoxicity (H-HT):	0.394	Drug-induced Liver Injury (DILI):	0.855
AMES Toxicity:	0.824	Rat Oral Acute Toxicity:	0.002
Maximum Recommended Daily Dose:	0.014	Skin Sensitization:	1.0
Carcinogencity:	0.088	Eye Corrosion:	0.0
Eye Irritation:	0.002	Respiratory Toxicity:	0.007
Drug-induced Neurotoxicity:	0.0	Ototoxicity:	0.998
Hematotoxicity:	0.517	Drug-induced Nephrotoxicity:	0.993
Genotoxicity:	0.05	RPMI-8226 Immunitoxicity:	0.135
A549 Cytotoxicity:	0.361	Hek293 Cytotoxicity:	0.163
BCF:	0.68 ? 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:	3.328 ? 48 hour Tetrahymena pyriformis IGC50. The unit of IGC50 is -log10[(mg/L)/(1000*MW)].
LC50DM:	4.769 ? 48 hour Daphnia magna LC50. The unit of LC50DM is -log10[(mg/L)/(1000*MW)].	LC50FM:	3.877 ? 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
NPO40910	Pithecellobium lucidum	Species	n.a.	n.a.	n.a.	n.a.	n.a.	PMID[18095653]
NPO40910	Pithecellobium lucidum	Species	n.a.	n.a.	n.a.	n.a.	n.a.	Database[COCONUT]

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	5

Activity Type	# Activity
Cell line	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
NPT180	Cell line	HCT-8	Homo sapiens	IC50	>	10000.0	nM	PMID[18095653]
NPT181	Cell line	Bel-7402	Homo sapiens	IC50	>	10000.0	nM	PMID[18095653]
NPT547	Cell line	BGC-823	Homo sapiens	IC50	>	10000.0	nM	PMID[18095653]
NPT81	Cell line	A549	Homo sapiens	IC50	>	10000.0	nM	PMID[18095653]
NPT179	Cell line	A2780	Homo sapiens	IC50	>	10000.0	nM	PMID[18095653]

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 NPC484832 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	22978
0.1-0.2	22657
0.2-0.3	2993
0.3-0.4	738
0.4-0.5	366
0.5-0.6	99
0.6-0.7	14
0.7-0.8	0
0.8-0.85	1
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Natural Product ID
0.83	Intermediate Similarity	NPC37134
0.75	Intermediate Similarity	NPC473824
0.7054	Intermediate Similarity	NPC243680
0.6887	Remote Similarity	NPC104400
0.6887	Remote Similarity	NPC10320
0.6786	Remote Similarity	NPC475119
0.6727	Remote Similarity	NPC291903
0.6697	Remote Similarity	NPC488515
0.6667	Remote Similarity	NPC105800
0.6355	Remote Similarity	NPC488516
0.6293	Remote Similarity	NPC200788
0.6207	Remote Similarity	NPC288205
0.6207	Remote Similarity	NPC51465
0.6053	Remote Similarity	NPC145899
0.6034	Remote Similarity	NPC207738
0.6019	Remote Similarity	NPC56713
0.6	Remote Similarity	NPC166422
0.5982	Remote Similarity	NPC488526
0.5982	Remote Similarity	NPC232237
0.595	Remote Similarity	NPC475140
0.5917	Remote Similarity	NPC471384
0.5909	Remote Similarity	NPC488561
0.5882	Remote Similarity	NPC283849
0.5877	Remote Similarity	NPC257468
0.5847	Remote Similarity	NPC280941
0.5847	Remote Similarity	NPC235772
0.5804	Remote Similarity	NPC469945
0.5798	Remote Similarity	NPC172365
0.5739	Remote Similarity	NPC481082
0.5739	Remote Similarity	NPC164419
0.5726	Remote Similarity	NPC481079
0.5714	Remote Similarity	NPC242611
0.5702	Remote Similarity	NPC173859
0.5676	Remote Similarity	NPC480424
0.5676	Remote Similarity	NPC127056
0.5667	Remote Similarity	NPC185466
0.5625	Remote Similarity	NPC470512
0.561	Remote Similarity	NPC219180
0.5603	Remote Similarity	NPC73829
0.5575	Remote Similarity	NPC80843
0.5565	Remote Similarity	NPC148603
0.5547	Remote Similarity	NPC161717
0.5528	Remote Similarity	NPC323341
0.5462	Remote Similarity	NPC75318
0.5446	Remote Similarity	NPC174679
0.5446	Remote Similarity	NPC25605
0.5446	Remote Similarity	NPC279554
0.5417	Remote Similarity	NPC488564
0.5385	Remote Similarity	NPC139044
0.5385	Remote Similarity	NPC471383
0.5344	Remote Similarity	NPC309223
0.5339	Remote Similarity	NPC470513
0.5333	Remote Similarity	NPC324875
0.5333	Remote Similarity	NPC292677
0.5333	Remote Similarity	NPC606145
0.5323	Remote Similarity	NPC151543
0.5315	Remote Similarity	NPC164194
0.5299	Remote Similarity	NPC102505
0.5299	Remote Similarity	NPC488514
0.5294	Remote Similarity	NPC79718
0.5289	Remote Similarity	NPC295823
0.5289	Remote Similarity	NPC174720
0.5289	Remote Similarity	NPC475467
0.5283	Remote Similarity	NPC28198
0.5283	Remote Similarity	NPC476123
0.5263	Remote Similarity	NPC224381
0.5263	Remote Similarity	NPC488212
0.5254	Remote Similarity	NPC63159
0.5246	Remote Similarity	NPC475486
0.5242	Remote Similarity	NPC610204
0.5221	Remote Similarity	NPC136877
0.5217	Remote Similarity	NPC6377
0.5217	Remote Similarity	NPC208381
0.5207	Remote Similarity	NPC323359
0.5203	Remote Similarity	NPC210729
0.5203	Remote Similarity	NPC82931
0.5197	Remote Similarity	NPC283417
0.5197	Remote Similarity	NPC200049
0.5191	Remote Similarity	NPC471385
0.5175	Remote Similarity	NPC59804
0.5167	Remote Similarity	NPC119794
0.5156	Remote Similarity	NPC54636
0.5154	Remote Similarity	NPC110633
0.5152	Remote Similarity	NPC136768
0.514	Remote Similarity	NPC606107
0.5138	Remote Similarity	NPC100383
0.512	Remote Similarity	NPC60557
0.512	Remote Similarity	NPC67857
0.512	Remote Similarity	NPC607904
0.512	Remote Similarity	NPC610461
0.5118	Remote Similarity	NPC123199
0.5116	Remote Similarity	NPC4749
0.5116	Remote Similarity	NPC488211
0.5109	Remote Similarity	NPC120667
0.5109	Remote Similarity	NPC278272
0.5091	Remote Similarity	NPC128925
0.5086	Remote Similarity	NPC472949
0.5085	Remote Similarity	NPC114304
0.5083	Remote Similarity	NPC470514
0.5082	Remote Similarity	NPC301449
0.5082	Remote Similarity	NPC601290
0.5081	Remote Similarity	NPC470915
0.5079	Remote Similarity	NPC123522
0.5078	Remote Similarity	NPC191827
0.5046	Remote Similarity	NPC31839
0.5043	Remote Similarity	NPC469946
0.5042	Remote Similarity	NPC164389
0.5041	Remote Similarity	NPC488209
0.5039	Remote Similarity	NPC470911
0.5038	Remote Similarity	NPC236638
0.5038	Remote Similarity	NPC294453
0.5038	Remote Similarity	NPC488308
0.5038	Remote Similarity	NPC13998
0.5035	Remote Similarity	NPC484831
0.5035	Remote Similarity	NPC484830
0.5034	Remote Similarity	NPC484829

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC484832 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.5 or Top200).

range	Tanimoto Coefficient
0-0.1	6871
0.1-0.2	2232
0.2-0.3	45
0.3-0.4	1
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