NPASS Compound

Natural Product: NPC123754

Natural Product ID	NPC123754
Common Name ? The InCHIKey will be temporarily assigned as the "Common Name" if no IUPAC name or alternative short name is available.	HPGPHWOSZLUTTH-KWYLRNKHSA-N
IUPAC Name	n.a.
Synonyms
Synthetic Gene Cluster	n.a.
ChEMBL Identifier	n.a.
PubChem CID	101447521
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 162170 0 0 0 0 0 0 0 0999 V2000 -0.8386 1.1259 -5.0392 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8488 0.3851 -4.1844 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9007 -0.0887 -5.1956 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5345 1.3751 -3.2954 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8958 1.4991 -1.9354 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7264 0.1693 -1.2557 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2790 0.4044 0.1670 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0059 -0.2466 0.5454 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0715 -0.0029 -0.4541 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3956 1.4738 -0.4018 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6205 -0.3101 -1.8553 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5823 -0.3098 -2.7494 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0268 -0.0429 -2.4801 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3988 -0.1499 -1.0516 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7973 -0.6620 -0.7683 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0605 -2.0533 -1.2238 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7273 0.2406 -1.5582 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4481 1.2196 -0.7019 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3020 0.4516 0.3023 C 0 0 1 0 0 0 0 0 0 0 0 0 6.4386 -0.3938 1.1654 C 0 0 1 0 0 0 0 0 0 0 0 0 6.9983 -1.7540 1.4083 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4183 0.3184 2.5372 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9020 1.5892 2.4370 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0179 -0.3975 0.6886 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0989 -1.2834 1.4886 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6885 -0.7704 1.2484 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3346 -0.8064 -0.2176 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0905 -2.2498 -0.5620 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3082 -0.2107 -0.3828 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5605 0.3841 -0.2481 C 0 0 1 0 0 0 0 0 0 0 0 0 10.5713 -0.5165 0.3740 C 0 0 1 0 0 0 0 0 0 0 0 0 11.7476 0.3940 0.7782 C 0 0 2 0 0 0 0 0 0 0 0 0 12.2458 1.0916 -0.4495 C 0 0 1 0 0 0 0 0 0 0 0 0 11.1189 1.6555 -1.2892 C 0 0 1 0 0 0 0 0 0 0 0 0 11.7602 1.9752 -2.6500 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8145 2.8458 -2.3912 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0655 0.7975 -1.4738 O 0 0 0 0 0 0 0 0 0 0 0 0 13.0402 2.1661 -0.0492 O 0 0 0 0 0 0 0 0 0 0 0 0 12.7685 -0.2874 1.3825 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1683 -1.2055 1.4858 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7747 -0.6275 -2.0997 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2062 -0.7635 -3.5034 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0666 -0.5135 -1.1185 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2349 -1.5767 -1.7492 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0985 -0.0544 -0.3534 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3454 -0.6843 -0.2131 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.5292 -1.3120 1.1465 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.6723 -0.2095 2.1515 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.7290 0.7976 1.7495 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.7286 1.1340 0.2901 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.8820 2.3542 0.0488 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2557 3.3764 0.8744 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.5086 3.8869 0.7415 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.3432 3.9680 1.9720 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.8841 5.0048 2.9753 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.5030 6.3109 2.3199 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.6039 5.9522 1.1317 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4044 5.2277 0.2461 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.6370 6.9179 1.7891 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8460 4.5641 3.7815 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.6559 4.3170 1.5911 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3991 0.0809 -0.5289 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.0011 0.3768 2.1528 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4511 0.3821 2.4158 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4630 -2.3041 1.2188 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9246 -3.5609 1.4811 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.4435 -4.0138 2.8181 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.9025 -4.3916 2.8147 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.2934 -5.1683 1.5905 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.9841 -5.5559 0.8888 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.3265 -6.3182 -0.3954 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9612 -7.5151 -0.1183 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3648 -4.4021 0.4982 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.0647 -6.2937 1.8560 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.6676 -3.2383 2.9302 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6508 -5.0148 3.3768 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2159 1.8174 -4.4346 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4236 1.7339 -5.7716 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1515 0.4517 -5.5857 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1240 0.6727 -5.9492 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8027 -0.4259 -4.6421 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4917 -0.9743 -5.7242 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5256 2.3949 -3.7379 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6063 1.1413 -3.1142 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4998 2.1381 -1.2822 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9239 1.9701 -2.0883 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3421 1.4952 0.3896 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0332 -0.0219 0.9022 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3345 0.2465 1.5068 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1857 -1.2868 0.8166 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4709 2.0881 -0.1733 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7327 1.8936 -1.3686 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0555 1.7215 0.4596 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3371 -0.5069 -3.7709 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5999 -0.7559 -3.1380 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2432 0.9482 -2.9220 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4740 0.9173 -0.6784 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1371 -2.8169 -0.4384 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0493 -2.1368 -1.7748 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3315 -2.4240 -2.0049 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5171 -0.3517 -2.1082 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2020 0.7946 -2.3616 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8372 1.9931 -0.2444 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1974 1.7367 -1.3628 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8393 1.2869 0.8538 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6295 -1.7160 2.3206 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6519 -2.1359 0.5964 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1890 -2.4834 1.6759 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9582 -0.3260 3.2970 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5173 0.3389 2.8197 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2940 1.7110 3.2156 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6333 0.6486 0.8671 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2017 -2.3477 1.2936 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2929 -1.1121 2.5598 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6286 0.2176 1.7051 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0075 -1.4468 1.8136 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0918 -2.5391 -0.1236 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9759 -2.4602 -1.6394 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7909 -2.9449 -0.0467 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4505 1.3025 0.3938 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9840 -1.1712 -0.4345 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3527 1.1916 1.4534 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9140 0.4209 -1.0576 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7442 2.5950 -0.8862 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1904 1.0503 -3.0810 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0378 2.4801 -3.2980 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8063 3.6294 -3.0030 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4299 2.8502 0.3290 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1346 0.1977 2.1819 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3557 -2.1637 1.4485 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8877 -1.6884 -1.6465 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9648 -1.6069 -3.5636 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3876 -1.1771 -4.1249 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2968 -1.5738 -0.9203 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5333 -1.8157 1.3567 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0447 -0.6169 3.1432 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4950 1.7169 2.3189 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7823 1.4005 0.0341 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7957 2.1461 0.2720 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8745 2.6442 -1.0311 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0925 3.3653 -0.0482 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4419 3.0266 2.5234 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7620 5.1946 3.6383 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9711 6.9314 3.0485 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2138 6.8786 0.6633 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7745 5.3390 1.5019 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3422 7.6949 1.2254 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2337 3.9178 4.4427 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5792 4.8518 0.7617 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0037 -0.6150 1.9565 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3614 0.7008 3.3512 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8087 -3.5119 1.5662 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3658 -3.1417 3.5315 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0463 -5.0375 3.7306 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8285 -4.4999 0.8855 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3751 -6.2368 1.5059 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0557 -5.7132 -1.0093 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4379 -6.4582 -1.0379 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9719 -8.0671 -0.9264 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4387 -7.0083 2.1982 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1167 -2.5468 3.3988 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7744 -4.9740 2.9033 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 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 6 9 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 1 15 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 1 20 22 1 0 22 23 1 0 20 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 6 19 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 34 37 1 0 33 38 1 0 32 39 1 0 31 40 1 0 11 41 1 0 41 42 1 0 6 43 1 1 43 44 2 0 43 45 1 0 45 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 1 0 52 53 1 0 53 54 1 0 54 55 1 0 55 56 1 0 56 57 1 0 57 58 1 0 56 59 1 0 55 60 1 0 54 61 1 0 50 62 1 0 49 63 1 0 48 64 1 0 47 65 1 0 65 66 1 0 66 67 1 0 67 68 1 0 68 69 1 0 69 70 1 0 70 71 1 0 71 72 1 0 70 73 1 0 69 74 1 0 68 75 1 0 67 76 1 0 42 2 1 0 62 46 1 0 73 66 1 0 41 6 1 0 58 53 1 0 27 9 1 0 37 30 1 0 27 14 1 0 24 15 1 0 1 77 1 0 1 78 1 0 1 79 1 0 3 80 1 0 3 81 1 0 3 82 1 0 4 83 1 0 4 84 1 0 5 85 1 0 5 86 1 0 7 87 1 0 7 88 1 0 8 89 1 0 8 90 1 0 10 91 1 0 10 92 1 0 10 93 1 0 12 94 1 0 13 95 1 0 13 96 1 0 14 97 1 1 16 98 1 0 16 99 1 0 16100 1 0 17101 1 0 17102 1 0 18103 1 0 18104 1 0 19105 1 1 21106 1 0 21107 1 0 21108 1 0 22109 1 0 22110 1 0 23111 1 0 24112 1 6 25113 1 0 25114 1 0 26115 1 0 26116 1 0 28117 1 0 28118 1 0 28119 1 0 30120 1 1 31121 1 6 32122 1 1 33123 1 6 34124 1 1 35125 1 0 35126 1 0 36127 1 0 38128 1 0 39129 1 0 40130 1 0 41131 1 1 42132 1 0 42133 1 0 46134 1 6 47135 1 1 48136 1 1 49137 1 1 50138 1 6 51139 1 0 51140 1 0 53141 1 6 54142 1 1 55143 1 1 56144 1 1 57145 1 0 57146 1 0 59147 1 0 60148 1 0 61149 1 0 63150 1 0 64151 1 0 66152 1 1 67153 1 1 68154 1 1 69155 1 6 70156 1 1 71157 1 0 71158 1 0 72159 1 0 74160 1 0 75161 1 0 76162 1 0 M END

Standard InCHIKey	HPGPHWOSZLUTTH-KWYLRNKHSA-N
Standard InCHI	InChI=1S/C53H86O23/c1-48(2)13-15-53(47(68)76-46-42(75-45-41(67)37(63)34(60)27(19-55)72-45)38(64)35(61)28(73-46)21-70-43-39(65)32(58)25(57)20-69-43)16-14-51(5)23(24(53)17-48)7-8-30-49(3)11-10-31(50(4,22-56)29(49)9-12-52(30,51)6)74-44-40(66)36(62)33(59)26(18-54)71-44/h7,24-46,54-67H,8-22H2,1-6H3/t24-,25+,26+,27+,28+,29+,30+,31-,32-,33+,34+,35+,36-,37-,38-,39+,40+,41+,42+,43-,44-,45-,46-,49-,50-,51+,52+,53-/m0/s1
SMILES	CC1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@@H]([C@@](C)(CO)[C@@H]5CC[C@@]34C)O[C@H]3[C@@H]([C@H]([C@@H]([C@@H](CO)O3)O)O)O)[C@@H]2C1)C(=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO[C@H]2[C@@H]([C@H]([C@@H](CO2)O)O)O)O1)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O

Calculated Properties

Physi-Chem Properties

Molecular Weight:	1090.56	Volume:	1045.138 ? Van der Waals volume.
Dense:	1.043	LogP:	0.54 ? The logarithm of the n-octanol/water distribution coefficients.
logD7.4:	1.48 ? The logarithm of the n-octanol/water distribution coefficient at pH=7.4.	LogS:	-3.733 ? The logarithm of aqueous solubility value.
Rotatable Bonds:	13.0	Rigid Bonds:	51.0
TPSA:	374.13 ? Topological Polar Surface Area.	H-Bond Acceptor:	23.0
H-Bond Donor:	14.0	Rings:	9.0
Heavy Atoms:	23.0

MedChem Properties

QED Drug-Likeness Score:	0.055	GASA:	1.0 ? GASA represents the probability of being difficult to synthesize, ranging from 0 to 1.
Synthetic Accessibility Score:	6.802	Fsp³:	0.943
MCE-18:	194.369 ? 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:	0.768	Fluc inhibitor:	0.0 ? The fluc inhibitor value is the probability of being fLuc inhibitors, within the range of 0 to 1.
Blue fluorescence:	0.007 ? 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:	0.212	Promiscuous compounds:	0.075

ADMET Properties (ADMETlab3.0)

ADMET: Absorption

Caco-2 Permeability:	-6.638	MDCK Permeability:	-5.068
Pgp-inhibitor:	0.0	Pgp-substrate:	0.033
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):	0.833
20% Bioavailability (F20%):	0.125	30% Bioavailability (F30%):	0.998
50% Bioavailability (F50%):	1.0

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.122	MRP1:	0.004
Plasma Protein Binding (PPB):	64.796%	Volume Distribution (VD):	-0.351
Fu:	23.136% ? The fraction unbound in plasms.	OATP1B1 inhibitor:	1.0
OATP1B3 inhibitor:	1.0	BCRP inhibitor:	0.003
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:	0.01
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):

-0.41

Half-life (T1/2):

3.533

ADMET: Toxicity

hERG Blockers:	0.001	hERG Blockers (10um):	0.001
Human Hepatotoxicity (H-HT):	0.732	Drug-induced Liver Injury (DILI):	0.799
AMES Toxicity:	0.979	Rat Oral Acute Toxicity:	0.0
Maximum Recommended Daily Dose:	0.0	Skin Sensitization:	1.0
Carcinogencity:	0.048	Eye Corrosion:	0.0
Eye Irritation:	0.0	Respiratory Toxicity:	0.0
Drug-induced Neurotoxicity:	0.0	Ototoxicity:	1.0
Hematotoxicity:	0.596	Drug-induced Nephrotoxicity:	0.996
Genotoxicity:	0.123	RPMI-8226 Immunitoxicity:	0.233
A549 Cytotoxicity:	0.773	Hek293 Cytotoxicity:	0.244
BCF:	1.086 ? 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:	3.51 ? 48 hour Tetrahymena pyriformis IGC50. The unit of IGC50 is -log10[(mg/L)/(1000*MW)].
LC50DM:	5.01 ? 48 hour Daphnia magna LC50. The unit of LC50DM is -log10[(mg/L)/(1000*MW)].	LC50FM:	4.044 ? 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
NPO1515	Lonicera japonica	Species	Caprifoliaceae	Eukaryota	Flowers	n.a.	n.a.	DOI[10.1002/elan.200403102]
NPO1515	Lonicera japonica	Species	Caprifoliaceae	Eukaryota	Flowers	n.a.	n.a.	DOI[10.1016/j.foodchem.2012.02.124]
NPO1515	Lonicera japonica	Species	Caprifoliaceae	Eukaryota	Flowers	n.a.	n.a.	PMID[11077184]
NPO6092	Symphyocladia latiuscula	Species	Rhodomelaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[11141124]
NPO3699	Acacia aulacocarpa	Species	Fabaceae	Eukaryota	n.a.	leaf	n.a.	PMID[11735581]
NPO6092	Symphyocladia latiuscula	Species	Rhodomelaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[15844965]
NPO1515	Lonicera japonica	Species	Caprifoliaceae	Eukaryota	Flowers	n.a.	n.a.	PMID[17328234]
NPO6092	Symphyocladia latiuscula	Species	Rhodomelaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[17602526]
NPO1515	Lonicera japonica	Species	Caprifoliaceae	Eukaryota	Flower buds	n.a.	n.a.	PMID[18321056]
NPO1515	Lonicera japonica	Species	Caprifoliaceae	Eukaryota	n.a.	flower	n.a.	PMID[21804227]
NPO1515	Lonicera japonica	Species	Caprifoliaceae	Eukaryota	n.a.	flower bud	n.a.	PMID[21942812]
NPO1515	Lonicera japonica	Species	Caprifoliaceae	Eukaryota	flower buds	Henan province, China	2005-MAY	PMID[21942812]
NPO1515	Lonicera japonica	Species	Caprifoliaceae	Eukaryota	n.a.	leaf	n.a.	PMID[23265495]
NPO1515	Lonicera japonica	Species	Caprifoliaceae	Eukaryota	Flower buds	n.a.	n.a.	PMID[24279769]
NPO7569	Guatteria boliviana	Species	Annonaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO6092	Symphyocladia latiuscula	Species	Rhodomelaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO3597	Rheedia acuminata	Species	Clusiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO4823	Psiadia dentata	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO5155	Peritassa compta	Species	Celastraceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO19948	Neolentinus lepideus	Species	Gloeophyllaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO1515	Lonicera japonica	Species	Caprifoliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO6729	Juniperus brevifolia	Species	Cupressaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO5196	Eupatorium argentinum	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO6237	Cryptocarya aschersoniana	Species	Lauraceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO3853	Aspidosperma subincanum	Species	Apocynaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO471	Ardisia neriifolia	Species	Primulaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO3699	Acacia aulacocarpa	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO8418	Anemone flaccida	Species	Ranunculaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO1515	Lonicera japonica	Species	Caprifoliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO3853	Aspidosperma subincanum	Species	Apocynaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO19948	Neolentinus lepideus	Species	Gloeophyllaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO3853	Aspidosperma subincanum	Species	Apocynaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO4823	Psiadia dentata	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO8418	Anemone flaccida	Species	Ranunculaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO7569	Guatteria boliviana	Species	Annonaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO1515	Lonicera japonica	Species	Caprifoliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO1515	Lonicera japonica	Species	Caprifoliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO1515	Lonicera japonica	Species	Caprifoliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO6729	Juniperus brevifolia	Species	Cupressaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO6237	Cryptocarya aschersoniana	Species	Lauraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO4823	Psiadia dentata	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO1515	Lonicera japonica	Species	Caprifoliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO19948	Neolentinus lepideus	Species	Gloeophyllaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO8418	Anemone flaccida	Species	Ranunculaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO5155	Peritassa compta	Species	Celastraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO5196	Eupatorium argentinum	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO7569	Guatteria boliviana	Species	Annonaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO3699	Acacia aulacocarpa	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO471	Ardisia neriifolia	Species	Primulaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO3597	Rheedia acuminata	Species	Clusiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO6092	Symphyocladia latiuscula	Species	Rhodomelaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO3853	Aspidosperma subincanum	Species	Apocynaceae	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

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

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 NPC123754 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	20827
0.1-0.2	24124
0.2-0.3	3432
0.3-0.4	858
0.4-0.5	334
0.5-0.6	108
0.6-0.7	84
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
0.8571	High Similarity	NPC481079
0.8404	Intermediate Similarity	NPC295371
0.74	Intermediate Similarity	NPC469946
0.7282	Intermediate Similarity	NPC63159
0.7264	Intermediate Similarity	NPC241909
0.7245	Intermediate Similarity	NPC48499
0.7048	Intermediate Similarity	NPC297263
0.703	Intermediate Similarity	NPC473373
0.6887	Remote Similarity	NPC475504
0.6881	Remote Similarity	NPC31838
0.6847	Remote Similarity	NPC76972
0.6847	Remote Similarity	NPC469782
0.6847	Remote Similarity	NPC204414
0.6827	Remote Similarity	NPC112352
0.6814	Remote Similarity	NPC123199
0.6762	Remote Similarity	NPC309714
0.6735	Remote Similarity	NPC256798
0.67	Remote Similarity	NPC90856
0.6697	Remote Similarity	NPC301449
0.6697	Remote Similarity	NPC601290
0.6667	Remote Similarity	NPC70809
0.6639	Remote Similarity	NPC202828
0.6639	Remote Similarity	NPC119592
0.6637	Remote Similarity	NPC79643
0.6636	Remote Similarity	NPC295823
0.6636	Remote Similarity	NPC174720
0.6636	Remote Similarity	NPC475467
0.6634	Remote Similarity	NPC29069
0.6583	Remote Similarity	NPC298034
0.6583	Remote Similarity	NPC71065
0.6577	Remote Similarity	NPC481078
0.6574	Remote Similarity	NPC222580
0.6555	Remote Similarity	NPC293330
0.6535	Remote Similarity	NPC189884
0.6535	Remote Similarity	NPC138334
0.6522	Remote Similarity	NPC135904
0.6496	Remote Similarity	NPC481080
0.6476	Remote Similarity	NPC473884
0.6475	Remote Similarity	NPC224381
0.6466	Remote Similarity	NPC100639
0.6442	Remote Similarity	NPC139894
0.6442	Remote Similarity	NPC475516
0.6435	Remote Similarity	NPC475899
0.6417	Remote Similarity	NPC65105
0.6381	Remote Similarity	NPC150400
0.6373	Remote Similarity	NPC214484
0.6325	Remote Similarity	NPC471550
0.6325	Remote Similarity	NPC191827
0.6321	Remote Similarity	NPC39211
0.6303	Remote Similarity	NPC57484
0.629	Remote Similarity	NPC250247
0.6283	Remote Similarity	NPC187290
0.6262	Remote Similarity	NPC473343
0.6261	Remote Similarity	NPC60557
0.6261	Remote Similarity	NPC67857
0.6239	Remote Similarity	NPC251768
0.6239	Remote Similarity	NPC480419
0.6239	Remote Similarity	NPC480475
0.623	Remote Similarity	NPC481081
0.6224	Remote Similarity	NPC237503
0.6207	Remote Similarity	NPC192600
0.6204	Remote Similarity	NPC192791
0.6198	Remote Similarity	NPC41061
0.6198	Remote Similarity	NPC227551
0.6186	Remote Similarity	NPC167383
0.6186	Remote Similarity	NPC470218
0.6168	Remote Similarity	NPC470512
0.6154	Remote Similarity	NPC1046
0.6134	Remote Similarity	NPC488560
0.6132	Remote Similarity	NPC235405
0.6116	Remote Similarity	NPC480418
0.6102	Remote Similarity	NPC155410
0.6098	Remote Similarity	NPC236638
0.6098	Remote Similarity	NPC294453
0.6098	Remote Similarity	NPC305981
0.6091	Remote Similarity	NPC164389
0.6091	Remote Similarity	NPC473459
0.6078	Remote Similarity	NPC128925
0.6075	Remote Similarity	NPC249848
0.6075	Remote Similarity	NPC107966
0.6055	Remote Similarity	NPC223301
0.6055	Remote Similarity	NPC171544
0.605	Remote Similarity	NPC475160
0.605	Remote Similarity	NPC473714
0.6048	Remote Similarity	NPC261506
0.6048	Remote Similarity	NPC4328
0.6036	Remote Similarity	NPC235438
0.6018	Remote Similarity	NPC104372
0.6016	Remote Similarity	NPC480422
0.6	Remote Similarity	NPC104137
0.6	Remote Similarity	NPC30735
0.6	Remote Similarity	NPC26626
0.5984	Remote Similarity	NPC473452
0.5983	Remote Similarity	NPC300419
0.5963	Remote Similarity	NPC263756
0.5963	Remote Similarity	NPC213674
0.5946	Remote Similarity	NPC173859
0.5946	Remote Similarity	NPC46665
0.5935	Remote Similarity	NPC258617
0.5932	Remote Similarity	NPC123522
0.5905	Remote Similarity	NPC204458
0.5902	Remote Similarity	NPC476068
0.5897	Remote Similarity	NPC185466
0.5893	Remote Similarity	NPC475591
0.5893	Remote Similarity	NPC236870
0.5887	Remote Similarity	NPC43550
0.5872	Remote Similarity	NPC157868
0.5865	Remote Similarity	NPC209894
0.5862	Remote Similarity	NPC207738
0.5856	Remote Similarity	NPC109588
0.5852	Remote Similarity	NPC472268
0.5849	Remote Similarity	NPC78046
0.5847	Remote Similarity	NPC475287
0.5847	Remote Similarity	NPC610204
0.5804	Remote Similarity	NPC40775
0.5804	Remote Similarity	NPC10607
0.5804	Remote Similarity	NPC159309
0.5804	Remote Similarity	NPC488526
0.5804	Remote Similarity	NPC102439
0.5804	Remote Similarity	NPC86222
0.5794	Remote Similarity	NPC309223
0.5794	Remote Similarity	NPC179434
0.578	Remote Similarity	NPC480420
0.5778	Remote Similarity	NPC297950
0.5776	Remote Similarity	NPC80986
0.5766	Remote Similarity	NPC242840
0.5741	Remote Similarity	NPC136877
0.5714	Remote Similarity	NPC104071
0.5702	Remote Similarity	NPC470513
0.569	Remote Similarity	NPC291903
0.5688	Remote Similarity	NPC59804
0.5678	Remote Similarity	NPC75287
0.5678	Remote Similarity	NPC815
0.5664	Remote Similarity	NPC305267
0.5664	Remote Similarity	NPC11551
0.5664	Remote Similarity	NPC148603
0.5641	Remote Similarity	NPC96641
0.5641	Remote Similarity	NPC163183
0.5641	Remote Similarity	NPC480474
0.5615	Remote Similarity	NPC480417
0.5606	Remote Similarity	NPC33012
0.5603	Remote Similarity	NPC281148
0.5603	Remote Similarity	NPC114484
0.5581	Remote Similarity	NPC478823
0.5581	Remote Similarity	NPC482010
0.5575	Remote Similarity	NPC160415
0.5565	Remote Similarity	NPC470514
0.5565	Remote Similarity	NPC85154
0.5565	Remote Similarity	NPC609763
0.5556	Remote Similarity	NPC470876
0.5556	Remote Similarity	NPC606145
0.5546	Remote Similarity	NPC470915
0.5534	Remote Similarity	NPC199457
0.553	Remote Similarity	NPC8524
0.5528	Remote Similarity	NPC475140
0.5514	Remote Similarity	NPC195132
0.5508	Remote Similarity	NPC187618
0.5508	Remote Similarity	NPC481030
0.5508	Remote Similarity	NPC480473
0.5505	Remote Similarity	NPC475208
0.55	Remote Similarity	NPC288205
0.55	Remote Similarity	NPC51465
0.55	Remote Similarity	NPC220838
0.5496	Remote Similarity	NPC102505
0.5496	Remote Similarity	NPC488514
0.5495	Remote Similarity	NPC173583
0.5492	Remote Similarity	NPC323341
0.5492	Remote Similarity	NPC470911
0.5481	Remote Similarity	NPC68419
0.5478	Remote Similarity	NPC162574
0.5478	Remote Similarity	NPC118440
0.5476	Remote Similarity	NPC473645
0.5476	Remote Similarity	NPC13998
0.5476	Remote Similarity	NPC286457
0.5469	Remote Similarity	NPC135849
0.5462	Remote Similarity	NPC609281
0.5455	Remote Similarity	NPC610461
0.5429	Remote Similarity	NPC45606
0.5403	Remote Similarity	NPC283417
0.5403	Remote Similarity	NPC470517
0.5403	Remote Similarity	NPC200049
0.5398	Remote Similarity	NPC471547
0.5391	Remote Similarity	NPC473401
0.5385	Remote Similarity	NPC486563
0.5385	Remote Similarity	NPC306746
0.5366	Remote Similarity	NPC165204
0.5349	Remote Similarity	NPC136768
0.5345	Remote Similarity	NPC105800
0.5345	Remote Similarity	NPC148417
0.5345	Remote Similarity	NPC139044
0.5339	Remote Similarity	NPC114692
0.5333	Remote Similarity	NPC36831
0.5333	Remote Similarity	NPC604133
0.5328	Remote Similarity	NPC475177
0.5328	Remote Similarity	NPC313110
0.5328	Remote Similarity	NPC473824
0.5328	Remote Similarity	NPC268184
0.5328	Remote Similarity	NPC607904
0.5317	Remote Similarity	NPC4749
0.531	Remote Similarity	NPC488561

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC123754 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.5 or Top200).

range	Tanimoto Coefficient
0-0.1	7281
0.1-0.2	1812
0.2-0.3	49
0.3-0.4	8
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