NPASS Compound

Natural Product: NPC479068

Natural Product ID	NPC479068
Common Name ? The InCHIKey will be temporarily assigned as the "Common Name" if no IUPAC name or alternative short name is available.	TTZALNKZCLGFGS-PUUGUDBISA-N
IUPAC Name	n.a.
Synonyms
Synthetic Gene Cluster	n.a.
ChEMBL Identifier	n.a.
PubChem CID	10011321
Chemical Classification	CHEMONTID:0000000 [Organic compounds] [CHEMONTID:0000264] Organic acids and derivatives [CHEMONTID:0000265] Carboxylic acids and derivatives [CHEMONTID:0000013] Amino acids, peptides, and analogues [CHEMONTID:0000348] Peptides [CHEMONTID:0004831] Oligopeptides

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 160164 0 0 0 0 0 0 0 0999 V2000 4.6272 -4.3083 -2.5207 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0528 -3.2740 -1.5400 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1844 -3.0937 -0.3477 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9869 -4.2536 0.5370 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9414 -2.2734 -0.5674 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4120 -0.8733 -0.9941 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0926 -0.1505 -0.3962 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8963 0.6434 0.3655 C 0 0 1 0 0 0 0 0 0 0 0 0 6.0179 0.0538 1.1204 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1168 -0.6353 0.4331 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0713 -1.1300 1.5541 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9736 0.2359 -0.4532 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3300 1.9163 -0.3505 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3644 3.0639 0.1206 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0757 3.6807 1.3381 C 0 0 1 0 0 0 0 0 0 0 0 0 6.2485 4.4358 1.9367 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7409 5.5245 1.0295 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9198 5.0375 3.2732 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8923 4.5655 1.1881 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3591 5.1216 2.1685 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2411 4.8847 -0.0207 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5249 4.5076 -1.3408 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0992 5.7269 -2.1726 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3086 6.6040 -1.2325 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0709 5.7365 -0.0448 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8226 4.9542 -0.0740 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8423 3.7421 -0.0995 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4459 5.5384 -0.0700 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8138 6.8833 0.0320 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2653 6.9342 0.4917 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8039 5.6842 -0.1941 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6590 4.7180 -0.1592 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6317 3.8871 -1.3580 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5055 3.0738 -1.7072 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7266 2.7409 -1.0702 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.8461 3.4085 -1.8287 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1977 3.2096 -1.3185 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6916 4.0205 -0.2945 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9806 3.8935 0.1931 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8290 2.9446 -0.3294 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3429 2.1379 -1.3454 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0559 2.2714 -1.8252 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8815 1.2216 -1.0755 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5462 0.7539 -0.1564 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9418 -0.5550 0.2239 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.4995 -0.4788 0.3272 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0902 -1.7297 0.7587 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4691 -2.6848 -0.1489 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0519 -3.8719 0.3198 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2313 -4.0558 1.6639 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8410 -3.0758 2.5804 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2763 -1.9279 2.1121 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6249 -1.5081 -0.8599 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9360 -2.5137 -0.7701 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2098 -3.1627 0.2893 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.1703 -4.0865 0.9431 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8244 -4.9396 2.0801 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7962 -5.9926 1.9295 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5288 -4.0998 3.3405 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0497 -3.8506 -0.3837 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8724 -3.6124 -0.0133 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3584 -4.1128 -0.4687 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3338 -5.6457 -0.4437 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6174 -6.1645 -1.1098 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5189 -6.0626 1.0374 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4507 -7.5453 1.1291 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0678 -3.5457 -1.6034 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0918 -2.8243 -1.5328 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5559 -3.8294 -2.9057 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3149 -4.7370 -1.4062 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1833 -1.2354 -2.1529 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2643 0.5291 -2.1079 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4955 4.0251 -2.2095 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7263 1.7509 -1.6665 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9111 -0.5029 -2.2753 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4473 -4.4327 -3.2791 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7040 -4.0130 -3.0662 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4971 -5.3186 -2.0789 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1251 -2.3027 -2.0749 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0648 -3.5841 -1.1545 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8137 -2.3610 0.3249 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9526 -4.3425 1.1818 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2257 -4.0777 1.2946 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9332 -5.2364 0.0790 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4153 -2.1886 0.4044 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2224 1.1069 1.1915 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4694 0.7946 1.8307 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5592 -0.6982 1.8357 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8975 -1.5425 -0.1337 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0439 -1.3531 1.0523 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2676 -0.2972 2.2588 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6753 -2.0379 2.0330 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7661 -0.0129 -1.5111 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9871 1.2877 -0.1944 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0409 -0.1129 -0.3108 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7782 2.8890 2.0814 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0611 3.7021 2.0805 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8854 5.2108 -0.0241 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9800 6.3511 1.0322 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6538 5.9861 1.4682 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8740 5.1257 3.8346 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5481 6.0823 3.1740 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2581 4.3896 3.8616 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9114 3.6603 -1.7232 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6008 4.3755 -1.6077 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9845 6.3390 -2.4790 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5091 5.4156 -3.0557 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8282 7.5564 -0.9801 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3912 6.9078 -1.7790 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0507 6.4036 0.8621 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2519 7.5110 0.7234 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7326 7.3737 -0.9865 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6823 7.8429 0.0372 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3877 6.9574 1.5611 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0559 6.0038 -1.2271 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7167 5.3855 0.3103 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7828 4.1201 0.7827 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6721 3.0832 -0.0153 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8165 2.9574 -2.8788 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6791 4.4785 -1.9816 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0352 4.7662 0.1204 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3313 4.5281 0.9767 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8458 2.8034 0.0164 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0193 1.3909 -1.7492 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6916 1.6314 -2.6189 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5526 -0.8813 1.1994 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7708 0.3313 1.0293 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7906 -0.2408 -0.7358 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3535 -2.5861 -1.2304 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3549 -4.6345 -0.3845 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6726 -4.9455 2.0801 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9859 -3.2296 3.6575 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9664 -1.1486 2.8145 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7697 -2.4241 1.0012 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1215 -3.5435 1.2197 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5308 -4.8005 0.1128 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7897 -5.4738 2.3818 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3030 -7.0072 1.9493 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2954 -5.8799 0.9709 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0803 -5.9470 2.8026 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4311 -4.8472 4.1568 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4275 -3.4959 3.5154 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5908 -3.5522 3.2569 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1031 -3.8552 0.4268 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5194 -6.1118 -0.8673 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2077 -6.8121 -0.4564 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1641 -5.2772 -1.4745 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2746 -6.7073 -2.0382 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6145 -5.7711 1.2456 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0887 -5.4631 1.6971 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0249 -7.8531 2.0912 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4380 -7.9886 1.0250 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1951 -7.9055 0.2906 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0821 -3.4711 -3.7117 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8139 -4.8160 -2.2590 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2524 -1.9780 -2.8076 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7217 -0.3117 -1.8455 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5834 3.6598 -3.1346 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9810 2.5234 -2.2688 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4484 0.2216 -2.7811 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 3 5 1 0 5 6 1 0 6 7 2 3 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 10 12 1 0 8 13 1 0 13 14 2 3 14 15 1 0 15 16 1 0 16 17 1 0 16 18 1 0 15 19 1 0 19 20 2 0 19 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 2 0 26 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 2 3 34 35 1 0 35 36 1 0 36 37 1 0 37 38 2 0 38 39 1 0 39 40 2 0 40 41 1 0 41 42 2 0 35 43 1 0 43 44 2 3 44 45 1 0 45 46 1 0 46 47 1 0 47 48 2 0 48 49 1 0 49 50 2 0 50 51 1 0 51 52 2 0 45 53 1 0 53 54 2 3 54 55 1 0 55 56 1 0 56 57 1 0 57 58 1 0 57 59 1 0 55 60 1 0 60 61 2 3 61 62 1 0 62 63 1 0 63 64 1 0 63 65 1 0 65 66 1 0 62 67 1 0 67 68 2 3 67 69 1 0 60 70 1 0 53 71 1 0 43 72 1 0 33 73 1 0 13 74 1 0 6 75 1 0 68 5 1 0 25 21 1 0 32 28 1 0 42 37 1 0 52 47 1 0 1 76 1 0 1 77 1 0 1 78 1 0 2 79 1 0 2 80 1 0 3 81 1 1 4 82 1 0 4 83 1 0 4 84 1 0 5 85 1 1 8 86 1 1 9 87 1 0 9 88 1 0 10 89 1 0 11 90 1 0 11 91 1 0 11 92 1 0 12 93 1 0 12 94 1 0 12 95 1 0 15 96 1 1 16 97 1 0 17 98 1 0 17 99 1 0 17100 1 0 18101 1 0 18102 1 0 18103 1 0 22104 1 0 22105 1 0 23106 1 0 23107 1 0 24108 1 0 24109 1 0 25110 1 1 29111 1 0 29112 1 0 30113 1 0 30114 1 0 31115 1 0 31116 1 0 32117 1 1 35118 1 1 36119 1 0 36120 1 0 38121 1 0 39122 1 0 40123 1 0 41124 1 0 42125 1 0 45126 1 1 46127 1 0 46128 1 0 48129 1 0 49130 1 0 50131 1 0 51132 1 0 52133 1 0 55134 1 1 56135 1 0 56136 1 0 57137 1 0 58138 1 0 58139 1 0 58140 1 0 59141 1 0 59142 1 0 59143 1 0 62144 1 1 63145 1 6 64146 1 0 64147 1 0 64148 1 0 65149 1 0 65150 1 0 66151 1 0 66152 1 0 66153 1 0 69154 1 0 70155 1 0 71156 1 0 72157 1 0 73158 1 0 74159 1 0 75160 1 0 M END

Standard InCHIKey	TTZALNKZCLGFGS-PUUGUDBISA-N
Standard InCHI	InChI=1S/C57H85N9O9/c1-11-36(9)47-54(72)61-41(30-34(5)6)51(69)62-46(35(7)8)57(75)66-28-20-26-45(66)56(74)65-27-19-25-44(65)53(71)60-43(32-39-23-17-14-18-24-39)50(68)59-42(31-38-21-15-13-16-22-38)49(67)58-40(29-33(3)4)52(70)63-48(37(10)12-2)55(73)64-47/h13-18,21-24,33-37,40-48H,11-12,19-20,25-32H2,1-10H3,(H,58,67)(H,59,68)(H,60,71)(H,61,72)(H,62,69)(H,63,70)(H,64,73)/t36-,37-,40-,41-,42-,43-,44-,45-,46-,47-,48-/m0/s1
SMILES	CC[C@H](C)[C@H]1C(=N[C@@H](CC(C)C)C(=N[C@@H](C(C)C)C(=O)N2CCC[C@H]2C(=O)N2CCC[C@H]2C(=N[C@@H](Cc2ccccc2)C(=N[C@@H](Cc2ccccc2)C(=N[C@@H](CC(C)C)C(=N[C@@H]([C@@H](C)CC)C(=N1)O)O)O)O)O)O)O

Calculated Properties

Physi-Chem Properties

Molecular Weight:	1039.65	Volume:	1090.181 ? Van der Waals volume.
Dense:	0.954	LogP:	2.806 ? The logarithm of the n-octanol/water distribution coefficients.
logD7.4:	2.729 ? The logarithm of the n-octanol/water distribution coefficient at pH=7.4.	LogS:	-3.015 ? The logarithm of aqueous solubility value.
Rotatable Bonds:	13.0	Rigid Bonds:	49.0
TPSA:	268.75 ? Topological Polar Surface Area.	H-Bond Acceptor:	18.0
H-Bond Donor:	7.0	Rings:	5.0
Heavy Atoms:	18.0

MedChem Properties

QED Drug-Likeness Score:	0.1	GASA:	1.0 ? GASA represents the probability of being difficult to synthesize, ranging from 0 to 1.
Synthetic Accessibility Score:	6.753	Fsp³:	0.632
MCE-18:	139.548 ? 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:	0.642	Fluc inhibitor:	0.003 ? The fluc inhibitor value is the probability of being fLuc inhibitors, within the range of 0 to 1.
Blue fluorescence:	0.011 ? The blue fluorescence value is the probability of being blue fluorescence, within the range of 0 to 1	Green fluorescence:	0.913 ? The green fluorescence value is the probability of being green fluorescence, within the range of 0 to 1
Reactive compounds:	0.002	Promiscuous compounds:	0.079

ADMET Properties (ADMETlab3.0)

ADMET: Absorption

Caco-2 Permeability:	-5.3	MDCK Permeability:	-4.951
Pgp-inhibitor:	1.0	Pgp-substrate:	1.0
PAMPA:	0.043 ? 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):	0.992
20% Bioavailability (F20%):	1.0	30% Bioavailability (F30%):	1.0
50% Bioavailability (F50%):	1.0

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.0	MRP1:	0.424
Plasma Protein Binding (PPB):	88.865%	Volume Distribution (VD):	-0.436
Fu:	12.265% ? The fraction unbound in plasms.	OATP1B1 inhibitor:	1.0
OATP1B3 inhibitor:	0.988	BCRP inhibitor:	0.05
BSEP inhibitor:	1.0

ADMET: Metabolism

CYP1A2-inhibitor:	0.0	CYP1A2-substrate:	0.0
CYP2C19-inhibitor:	0.986	CYP2C19-substrate:	0.803
CYP2C9-inhibitor:	0.001	CYP2C9-substrate:	0.0
CYP2D6-inhibitor:	0.0	CYP2D6-substrate:	0.0
CYP3A4-inhibitor:	1.0	CYP3A4-substrate:	0.0
CYP2B6-substrate:	0.0	CYP2C8-inhibitor:	0.0
HLM stability:	0.038 ? 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):

0.393

Half-life (T1/2):

2.251

ADMET: Toxicity

hERG Blockers:	0.0	hERG Blockers (10um):	0.0
Human Hepatotoxicity (H-HT):	1.0	Drug-induced Liver Injury (DILI):	1.0
AMES Toxicity:	0.001	Rat Oral Acute Toxicity:	0.642
Maximum Recommended Daily Dose:	0.004	Skin Sensitization:	1.0
Carcinogencity:	0.421	Eye Corrosion:	0.0
Eye Irritation:	0.0	Respiratory Toxicity:	0.543
Drug-induced Neurotoxicity:	0.008	Ototoxicity:	1.0
Hematotoxicity:	0.818	Drug-induced Nephrotoxicity:	1.0
Genotoxicity:	1.0	RPMI-8226 Immunitoxicity:	0.0
A549 Cytotoxicity:	0.0	Hek293 Cytotoxicity:	0.0
BCF:	0.398 ? 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:	3.574 ? 48 hour Tetrahymena pyriformis IGC50. The unit of IGC50 is -log10[(mg/L)/(1000*MW)].
LC50DM:	5.205 ? 48 hour Daphnia magna LC50. The unit of LC50DM is -log10[(mg/L)/(1000*MW)].	LC50FM:	4.269 ? 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
NPO25114	Linum usitatissimum	Species	Linaceae	Eukaryota	Seeds	n.a.		DOI[10.1002/ejlt.201100207]
NPO25114	Linum usitatissimum	Species	Linaceae	Eukaryota	n.a.	n.a.	n.a.	DOI[10.1007/s11746-997-0093-1]
NPO25114	Linum usitatissimum	Species	Linaceae	Eukaryota	Seeds	n.a.		DOI[10.5219/332]
NPO25114	Linum usitatissimum	Species	Linaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[22537213]
NPO25114	Linum usitatissimum	Species	Linaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[24417583]
NPO25114	Linum usitatissimum	Species	Linaceae	Eukaryota	Seeds	n.a.	n.a.	PMID[26923696]
NPO25114	Linum usitatissimum	Species	Linaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO25114	Linum usitatissimum	Species	Linaceae	Eukaryota		n.a.	n.a.	Database[FooDB]
NPO25114	Linum usitatissimum	Species	Linaceae	Eukaryota	Seed	n.a.	n.a.	Database[FooDB]
NPO25114	Linum usitatissimum	Species	Linaceae	Eukaryota	Seed Oil	n.a.	n.a.	Database[FooDB]
NPO25114	Linum usitatissimum	Species	Linaceae	Eukaryota	n.a.	n.a.		Database[FooDB]
NPO25114	Linum usitatissimum	Species	Linaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO25114	Linum usitatissimum	Species	Linaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO25114	Linum usitatissimum	Species	Linaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO25114	Linum usitatissimum	Species	Linaceae	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	1

Activity Type	# Activity
Cell line	1

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
NPT21723	Cell line	Bone marrow cell	n.a.	IC50	=	12200.0	nM	PMID[26923696]

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 NPC479068 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	24151
0.1-0.2	24147
0.2-0.3	1044
0.3-0.4	329
0.4-0.5	114
0.5-0.6	55
0.6-0.7	9
0.7-0.8	0
0.8-0.85	1
0.85-0.9	1
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Natural Product ID
0.8649	High Similarity	NPC479070
0.8312	Intermediate Similarity	NPC479069
0.7895	Intermediate Similarity	NPC5194
0.7595	Intermediate Similarity	NPC261934
0.7595	Intermediate Similarity	NPC489826
0.7375	Intermediate Similarity	NPC489825
0.7297	Intermediate Similarity	NPC485876
0.7051	Intermediate Similarity	NPC479072
0.6824	Remote Similarity	NPC302597
0.6753	Remote Similarity	NPC489591
0.6707	Remote Similarity	NPC479074
0.6463	Remote Similarity	NPC89489
0.6351	Remote Similarity	NPC200589
0.6145	Remote Similarity	NPC489556
0.6118	Remote Similarity	NPC130309
0.6049	Remote Similarity	NPC287401
0.6024	Remote Similarity	NPC489592
0.5977	Remote Similarity	NPC300315
0.5952	Remote Similarity	NPC489822
0.5938	Remote Similarity	NPC489823
0.5904	Remote Similarity	NPC489824
0.5875	Remote Similarity	NPC489593
0.587	Remote Similarity	NPC489828
0.5854	Remote Similarity	NPC489557
0.5783	Remote Similarity	NPC485094
0.5747	Remote Similarity	NPC322878
0.5732	Remote Similarity	NPC46427
0.567	Remote Similarity	NPC110602
0.567	Remote Similarity	NPC479071
0.5663	Remote Similarity	NPC252878
0.56	Remote Similarity	NPC487230
0.5581	Remote Similarity	NPC6975
0.5556	Remote Similarity	NPC241794
0.5556	Remote Similarity	NPC242482
0.5506	Remote Similarity	NPC136797
0.5476	Remote Similarity	NPC200964
0.5446	Remote Similarity	NPC479065
0.5437	Remote Similarity	NPC473003
0.5435	Remote Similarity	NPC489165
0.5417	Remote Similarity	NPC328649
0.5402	Remote Similarity	NPC473322
0.5392	Remote Similarity	NPC487229
0.5385	Remote Similarity	NPC25565
0.5385	Remote Similarity	NPC161972
0.5385	Remote Similarity	NPC475439
0.5385	Remote Similarity	NPC262166
0.534	Remote Similarity	NPC473002
0.5326	Remote Similarity	NPC489827
0.5321	Remote Similarity	NPC469898
0.5321	Remote Similarity	NPC488437
0.5306	Remote Similarity	NPC31385
0.5301	Remote Similarity	NPC486664
0.5301	Remote Similarity	NPC224315
0.53	Remote Similarity	NPC469904
0.53	Remote Similarity	NPC238945
0.5294	Remote Similarity	NPC202198
0.5288	Remote Similarity	NPC479066
0.5283	Remote Similarity	NPC469902
0.5275	Remote Similarity	NPC101679
0.527	Remote Similarity	NPC486124
0.5256	Remote Similarity	NPC489594
0.5256	Remote Similarity	NPC153491
0.5253	Remote Similarity	NPC489590
0.5238	Remote Similarity	NPC75726
0.5233	Remote Similarity	NPC489829
0.5217	Remote Similarity	NPC141957
0.52	Remote Similarity	NPC54420
0.5176	Remote Similarity	NPC489551
0.5176	Remote Similarity	NPC255447
0.5098	Remote Similarity	NPC479075
0.5063	Remote Similarity	NPC237420
0.5047	Remote Similarity	NPC61004

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC479068 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.5 or Top200).

range	Tanimoto Coefficient
0-0.1	3064
0.1-0.2	5632
0.2-0.3	407
0.3-0.4	42
0.4-0.5	5
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