NPASS Compound

Natural Product: NPC220161

Natural Product ID	NPC220161
Common Name ? The InCHIKey will be temporarily assigned as the "Common Name" if no IUPAC name or alternative short name is available.	BSTIFOMKFZNLER-XLNDVSOUSA-N
IUPAC Name	n.a.
Synonyms
Synthetic Gene Cluster	n.a.
ChEMBL Identifier	n.a.
PubChem CID	5315171
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 179187 0 0 0 0 0 0 0 0999 V2000 15.5256 -3.1105 1.2249 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1269 -2.6106 1.0922 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2421 -3.2949 0.3540 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6838 -4.5370 -0.3129 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8967 -2.8043 0.2330 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9900 -3.3476 -0.4223 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4880 -1.6436 0.8604 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2368 -1.0626 0.8286 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1522 0.2505 0.1453 C 0 0 1 0 0 0 0 0 0 0 0 0 8.7773 0.8886 0.1865 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9031 2.0619 1.1371 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8563 2.9574 0.6480 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7550 -0.0401 0.7314 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1508 -0.5040 2.1000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4888 -1.1445 2.1324 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2463 -0.6794 3.3212 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2792 -2.6574 2.3575 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3649 0.4100 0.6161 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4211 0.2453 1.5194 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9992 0.7068 1.3891 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6015 0.8655 -0.0181 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1672 0.4779 -0.3378 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8156 -0.9344 -0.0693 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3130 1.3149 0.6180 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0448 1.6285 0.1367 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5504 0.8533 -1.0403 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4682 1.0012 -2.1567 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1793 -0.0424 -3.2383 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1699 2.3460 -2.8045 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8802 0.9946 -1.7157 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7949 0.3485 -2.7231 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2049 0.8985 -2.4151 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5891 0.4449 -1.0655 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8727 -1.0202 -1.1446 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9131 1.1210 -0.6604 C 0 0 1 0 0 0 0 0 0 0 0 0 5.7348 2.5836 -0.4747 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0103 0.8739 -1.6432 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3568 1.3178 -1.2077 C 0 0 1 0 0 0 0 0 0 0 0 0 8.6494 2.6584 -1.4720 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7682 1.4865 -1.4166 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8266 0.6359 -1.4971 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0510 0.9927 -0.6983 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0439 -0.1126 -0.9409 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.4003 -0.1357 -2.4147 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0598 -0.4115 -3.1120 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.1986 -0.7120 -4.5319 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6251 -0.1178 -5.4632 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0499 -1.7608 -4.8956 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2026 0.6317 -2.8683 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9157 1.0590 -2.8562 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1372 -0.1291 -0.1257 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2412 -1.2893 0.6457 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4147 -2.1010 0.1349 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7237 -1.4047 0.4156 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.6174 -0.5622 1.6376 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.4901 -0.8559 2.5583 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.8379 -1.9217 3.6060 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8791 -1.9225 4.6150 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2698 -1.0916 1.9917 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.8078 -0.7584 2.3759 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.7887 -2.2903 0.4177 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.6906 -2.0169 -0.6045 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.8018 -3.1828 -1.5684 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.1587 -3.8146 -1.4864 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.6673 -3.9513 -0.0844 C 0 0 2 0 0 0 0 0 0 0 0 0 -12.5688 -2.6069 0.6341 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.9809 -2.1045 0.9109 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.9470 -1.6426 -0.1313 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.9827 -4.9537 0.5713 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.1723 -5.0479 -2.1200 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.7649 -4.1086 -1.3791 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.3659 -3.4134 0.5406 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5030 2.2317 -1.0836 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5617 3.1666 -0.0818 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.8659 4.4586 -0.3394 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.9701 5.2790 0.9546 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3691 5.3916 1.4563 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.1962 4.1436 1.2568 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6466 4.6128 1.1719 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7310 5.4643 0.0463 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9318 3.4834 0.0834 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3402 5.6339 2.8376 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4986 6.5834 0.6901 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5244 4.3714 -0.6176 O 0 0 0 0 0 0 0 0 0 0 0 0 11.0933 1.1748 0.5086 O 0 0 0 0 0 0 0 0 0 0 0 0 15.5233 -4.2397 1.2027 H 0 0 0 0 0 0 0 0 0 0 0 0 16.1898 -2.6906 0.4313 H 0 0 0 0 0 0 0 0 0 0 0 0 15.9258 -2.8517 2.2290 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7866 -1.7138 1.5670 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6992 -5.3522 0.4621 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9405 -4.8171 -1.1123 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6927 -4.4390 -0.7572 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6590 -1.7730 0.1600 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3524 0.0453 -0.9510 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9534 2.5790 1.2361 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3114 1.7154 2.1125 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4542 3.8426 0.4694 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8071 -0.9792 0.0970 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0042 0.3269 2.8161 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3660 -1.2668 2.4141 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5208 -0.2451 4.0408 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9687 0.1392 3.0993 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7504 -1.5096 3.8929 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2392 -3.1602 2.4938 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6621 -3.0458 1.5258 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6694 -2.7221 3.2985 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7308 -0.2746 2.4463 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3734 -0.0099 1.9710 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9382 1.6533 1.9662 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5362 1.9981 -0.1725 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5343 -1.4678 0.5957 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6275 -1.5668 -0.9602 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8528 -1.0380 0.5291 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2772 0.8066 1.6291 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8311 2.2859 0.8554 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7378 1.5481 1.0104 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0840 2.7205 -0.1717 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8367 -0.1801 -0.8692 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7375 -0.6369 -2.9503 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0067 0.4155 -4.2345 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9846 -0.7673 -3.3642 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3900 3.0281 -2.1595 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1259 2.8414 -3.1475 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4301 2.2406 -3.7365 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2378 2.0738 -1.6760 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8814 -0.7319 -2.6376 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4816 0.7047 -3.7356 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1460 1.9529 -2.6292 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8450 0.4273 -3.2086 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9921 -1.6796 -1.2270 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4957 -1.4140 -0.3439 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3856 -1.1848 -2.1441 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9630 2.9950 -1.1653 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3792 2.8812 0.5366 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6294 3.1990 -0.6335 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1021 -0.1976 -1.9331 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7875 1.4029 -2.5979 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0865 0.7688 -1.8975 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8442 2.8166 -2.4290 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5834 -0.4214 -1.2540 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7783 0.9390 0.3769 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4786 -1.0777 -0.7761 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0743 -0.9479 -2.6921 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6238 -1.3073 -2.5904 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3305 -1.9128 -5.8563 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5232 1.3055 -3.7328 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3375 -1.9099 0.3962 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2816 -2.1266 -0.9883 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9077 -0.6870 -0.4422 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6168 0.5280 1.4035 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3550 0.0803 3.1895 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9947 -2.9172 3.1523 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8048 -1.6668 4.1024 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7944 -2.7897 5.0741 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0627 -1.7146 2.3969 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3134 -1.1286 -1.1669 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6804 -2.8046 -2.6021 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.8806 -3.1563 -2.0401 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.7441 -4.2590 -0.1639 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.0573 -2.7930 1.6069 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.7252 -2.9150 0.7348 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.0701 -1.8267 1.9669 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.2376 -1.2357 0.2746 H 0 0 0 0 0 0 0 0 0 0 0 0 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0 25 26 1 0 26 27 1 0 27 28 1 0 27 29 1 0 27 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 33 35 1 0 35 36 1 1 35 37 1 0 37 38 1 0 38 39 1 0 26 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 46 47 2 0 46 48 1 0 45 49 1 0 44 50 1 0 43 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 61 62 1 0 62 63 1 0 63 64 1 0 64 65 1 0 65 66 1 0 66 67 1 0 66 68 1 0 65 69 1 0 64 70 1 0 63 71 1 0 53 72 1 0 42 73 1 0 73 74 1 0 74 75 1 0 75 76 1 0 76 77 1 0 77 78 1 0 78 79 1 0 79 80 1 0 78 81 1 0 77 82 1 0 76 83 1 0 75 84 1 0 9 85 1 0 15 8 1 0 35 18 1 0 49 41 1 0 59 52 1 0 68 62 1 0 81 74 1 0 38 10 1 0 33 21 1 0 30 22 1 0 1 86 1 0 1 87 1 0 1 88 1 0 2 89 1 0 4 90 1 0 4 91 1 0 4 92 1 0 8 93 1 0 9 94 1 6 11 95 1 0 11 96 1 0 12 97 1 0 13 98 1 0 14 99 1 0 14100 1 0 16101 1 0 16102 1 0 16103 1 0 17104 1 0 17105 1 0 17106 1 0 19107 1 0 20108 1 0 20109 1 0 21110 1 6 23111 1 0 23112 1 0 23113 1 0 24114 1 0 24115 1 0 25116 1 0 25117 1 0 26118 1 0 28119 1 0 28120 1 0 28121 1 0 29122 1 0 29123 1 0 29124 1 0 30125 1 1 31126 1 0 31127 1 0 32128 1 0 32129 1 0 34130 1 0 34131 1 0 34132 1 0 36133 1 0 36134 1 0 36135 1 0 37136 1 0 37137 1 0 38138 1 6 39139 1 0 41140 1 0 42141 1 0 43142 1 1 44143 1 0 45144 1 1 48145 1 0 50146 1 0 52147 1 0 53148 1 0 54149 1 6 55150 1 6 56151 1 1 57152 1 0 57153 1 0 58154 1 0 60155 1 0 62156 1 0 63157 1 0 64158 1 0 65159 1 6 66160 1 0 67161 1 0 67162 1 0 67163 1 0 69164 1 0 70165 1 0 71166 1 0 72167 1 0 74168 1 1 75169 1 6 76170 1 0 77171 1 6 78172 1 0 79173 1 0 79174 1 0 80175 1 0 82176 1 0 83177 1 0 84178 1 0 85179 1 0 M END

Standard InCHIKey	BSTIFOMKFZNLER-XLNDVSOUSA-N
Standard InCHI	InChI=1S/C59H94O26/c1-11-23(2)49(76)85-47-46(73)59(22-62)26(18-54(47,4)5)25-12-13-30-56(8)16-15-32(55(6,7)29(56)14-17-57(30,9)58(25,10)19-31(59)63)80-53-45(84-51-39(70)37(68)34(65)27(20-60)78-51)43(40(71)44(83-53)48(74)75)82-52-41(72)42(35(66)28(21-61)79-52)81-50-38(69)36(67)33(64)24(3)77-50/h11-12,24,26-47,50-53,60-73H,13-22H2,1-10H3,(H,74,75)/b23-11+/t24?,26?,27?,28-,29+,30-,31-,32?,33+,34-,35+,36?,37?,38?,39-,40?,41?,42+,43+,44+,45?,46+,47?,50?,51+,52?,53?,56?,57?,58-,59?/m1/s1
SMILES	C/C=C(C)/C(=O)OC1[C@@H](C2(CO)C(CC1(C)C)C1=CC[C@@H]3C4(C)CCC(C(C)(C)[C@@H]4CCC3(C)[C@]1(C)C[C@H]2O)OC1C([C@H](C([C@@H](C(=O)O)O1)O)OC1C([C@H]([C@H]([C@@H](CO)O1)O)OC1C(C([C@H](C(C)O1)O)O)O)O)O[C@H]1[C@@H](C([C@@H](C(CO)O1)O)O)O)O

Calculated Properties

Physi-Chem Properties

Molecular Weight:	1218.6	Volume:	1170.012 ? Van der Waals volume.
Dense:	1.042	LogP:	0.472 ? The logarithm of the n-octanol/water distribution coefficients.
logD7.4:	1.58 ? The logarithm of the n-octanol/water distribution coefficient at pH=7.4.	LogS:	-4.049 ? The logarithm of aqueous solubility value.
Rotatable Bonds:	15.0	Rigid Bonds:	53.0
TPSA:	420.66 ? Topological Polar Surface Area.	H-Bond Acceptor:	26.0
H-Bond Donor:	15.0	Rings:	9.0
Heavy Atoms:	26.0

MedChem Properties

QED Drug-Likeness Score:	0.039	GASA:	1.0 ? GASA represents the probability of being difficult to synthesize, ranging from 0 to 1.
Synthetic Accessibility Score:	7.286	Fsp³:	0.898
MCE-18:	206.286 ? 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:	0.222	Fluc inhibitor:	0.0 ? The fluc inhibitor value is the probability of being fLuc inhibitors, within the range of 0 to 1.
Blue fluorescence:	0.003 ? The blue fluorescence value is the probability of being blue fluorescence, within the range of 0 to 1	Green fluorescence:	0.153 ? The green fluorescence value is the probability of being green fluorescence, within the range of 0 to 1
Reactive compounds:	0.344	Promiscuous compounds:	0.003

ADMET Properties (ADMETlab3.0)

ADMET: Absorption

Caco-2 Permeability:	-6.555	MDCK Permeability:	-5.133
Pgp-inhibitor:	0.0	Pgp-substrate:	1.0
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):	0.998
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:	0.999
Plasma Protein Binding (PPB):	54.68%	Volume Distribution (VD):	-0.458
Fu:	29.358% ? The fraction unbound in plasms.	OATP1B1 inhibitor:	0.028
OATP1B3 inhibitor:	0.023	BCRP inhibitor:	0.0
BSEP inhibitor:	0.0

ADMET: Metabolism

CYP1A2-inhibitor:	0.0	CYP1A2-substrate:	0.0
CYP2C19-inhibitor:	0.046	CYP2C19-substrate:	0.0
CYP2C9-inhibitor:	0.65	CYP2C9-substrate:	0.0
CYP2D6-inhibitor:	0.0	CYP2D6-substrate:	0.0
CYP3A4-inhibitor:	0.001	CYP3A4-substrate:	0.0
CYP2B6-substrate:	0.0	CYP2C8-inhibitor:	0.0
HLM stability:	0.002 ? 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):

-0.554

Half-life (T1/2):

3.678

ADMET: Toxicity

hERG Blockers:	0.001	hERG Blockers (10um):	0.005
Human Hepatotoxicity (H-HT):	0.376	Drug-induced Liver Injury (DILI):	0.259
AMES Toxicity:	0.719	Rat Oral Acute Toxicity:	0.051
Maximum Recommended Daily Dose:	0.115	Skin Sensitization:	0.987
Carcinogencity:	0.015	Eye Corrosion:	0.0
Eye Irritation:	0.0	Respiratory Toxicity:	0.002
Drug-induced Neurotoxicity:	0.01	Ototoxicity:	1.0
Hematotoxicity:	0.098	Drug-induced Nephrotoxicity:	0.358
Genotoxicity:	0.08	RPMI-8226 Immunitoxicity:	0.21
A549 Cytotoxicity:	0.29	Hek293 Cytotoxicity:	0.672
BCF:	0.248 ? 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:	3.46 ? 48 hour Tetrahymena pyriformis IGC50. The unit of IGC50 is -log10[(mg/L)/(1000*MW)].
LC50DM:	5.595 ? 48 hour Daphnia magna LC50. The unit of LC50DM is -log10[(mg/L)/(1000*MW)].	LC50FM:	3.982 ? 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
NPO8306	Berneuxia thibetica	Species	Diapensiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO8306	Berneuxia thibetica	Species	Diapensiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO8306	Berneuxia thibetica	Species	Diapensiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO8306	Berneuxia thibetica	Species	Diapensiaceae	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 NPC220161 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	23879
0.1-0.2	22039
0.2-0.3	2858
0.3-0.4	570
0.4-0.5	371
0.5-0.6	97
0.6-0.7	33
0.7-0.8	0
0.8-0.85	0
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	NPC609119
0.748	Intermediate Similarity	NPC476774
0.7373	Intermediate Similarity	NPC605294
0.7311	Intermediate Similarity	NPC25998
0.7244	Intermediate Similarity	NPC302543
0.7087	Intermediate Similarity	NPC484059
0.7087	Intermediate Similarity	NPC484060
0.7016	Intermediate Similarity	NPC602995
0.6905	Remote Similarity	NPC329828
0.6825	Remote Similarity	NPC47995
0.6807	Remote Similarity	NPC603832
0.6752	Remote Similarity	NPC605226
0.6748	Remote Similarity	NPC472267
0.6748	Remote Similarity	NPC115656
0.6744	Remote Similarity	NPC271610
0.6719	Remote Similarity	NPC484061
0.6719	Remote Similarity	NPC484062
0.6667	Remote Similarity	NPC265841
0.6667	Remote Similarity	NPC476775
0.6562	Remote Similarity	NPC46823
0.6452	Remote Similarity	NPC329976
0.6444	Remote Similarity	NPC476778
0.6434	Remote Similarity	NPC277212
0.6434	Remote Similarity	NPC30279
0.6434	Remote Similarity	NPC473918
0.6417	Remote Similarity	NPC44716
0.6397	Remote Similarity	NPC476776
0.6288	Remote Similarity	NPC488308
0.6288	Remote Similarity	NPC476780
0.626	Remote Similarity	NPC302887
0.625	Remote Similarity	NPC484063
0.625	Remote Similarity	NPC484064
0.6241	Remote Similarity	NPC312650
0.6148	Remote Similarity	NPC476777
0.6124	Remote Similarity	NPC478155
0.6124	Remote Similarity	NPC478154
0.6111	Remote Similarity	NPC160452
0.609	Remote Similarity	NPC470518
0.6074	Remote Similarity	NPC476779
0.6015	Remote Similarity	NPC192765
0.6014	Remote Similarity	NPC488309
0.5985	Remote Similarity	NPC283417
0.5985	Remote Similarity	NPC200049
0.597	Remote Similarity	NPC178264
0.597	Remote Similarity	NPC21691
0.5968	Remote Similarity	NPC475591
0.5968	Remote Similarity	NPC236870
0.594	Remote Similarity	NPC252289
0.594	Remote Similarity	NPC305793
0.5896	Remote Similarity	NPC71391
0.5859	Remote Similarity	NPC477193
0.5833	Remote Similarity	NPC284449
0.582	Remote Similarity	NPC603026
0.5781	Remote Similarity	NPC477076
0.5772	Remote Similarity	NPC22956
0.5755	Remote Similarity	NPC11577
0.5755	Remote Similarity	NPC141600
0.5745	Remote Similarity	NPC279915
0.5692	Remote Similarity	NPC187290
0.5683	Remote Similarity	NPC110700
0.5662	Remote Similarity	NPC82380
0.5662	Remote Similarity	NPC478597
0.5662	Remote Similarity	NPC244296
0.5659	Remote Similarity	NPC477079
0.5652	Remote Similarity	NPC225791
0.563	Remote Similarity	NPC269484
0.563	Remote Similarity	NPC97918
0.5615	Remote Similarity	NPC477077
0.5606	Remote Similarity	NPC107536
0.5606	Remote Similarity	NPC280029
0.5606	Remote Similarity	NPC9470
0.5581	Remote Similarity	NPC114484
0.558	Remote Similarity	NPC478596
0.5547	Remote Similarity	NPC4749
0.5538	Remote Similarity	NPC23275
0.553	Remote Similarity	NPC11242
0.5522	Remote Similarity	NPC1314
0.5522	Remote Similarity	NPC273878
0.5504	Remote Similarity	NPC64715
0.55	Remote Similarity	NPC478153
0.5468	Remote Similarity	NPC485123
0.5455	Remote Similarity	NPC477194
0.5426	Remote Similarity	NPC611191
0.542	Remote Similarity	NPC477191
0.5373	Remote Similarity	NPC478152
0.5373	Remote Similarity	NPC478151
0.5347	Remote Similarity	NPC220160
0.5338	Remote Similarity	NPC469947
0.5338	Remote Similarity	NPC475486
0.5338	Remote Similarity	NPC480948
0.5324	Remote Similarity	NPC181066
0.5319	Remote Similarity	NPC475514
0.5312	Remote Similarity	NPC30289
0.5303	Remote Similarity	NPC324875
0.5303	Remote Similarity	NPC292677
0.5299	Remote Similarity	NPC480939
0.5299	Remote Similarity	NPC477195
0.5271	Remote Similarity	NPC159309
0.5271	Remote Similarity	NPC164389
0.5271	Remote Similarity	NPC86222
0.5259	Remote Similarity	NPC477196
0.5255	Remote Similarity	NPC470911
0.5221	Remote Similarity	NPC252657
0.5221	Remote Similarity	NPC88311
0.5217	Remote Similarity	NPC251263
0.5217	Remote Similarity	NPC478150
0.52	Remote Similarity	NPC603870
0.5194	Remote Similarity	NPC114304
0.5191	Remote Similarity	NPC470478
0.5182	Remote Similarity	NPC151543
0.5182	Remote Similarity	NPC478600
0.5182	Remote Similarity	NPC478599
0.5175	Remote Similarity	NPC484833
0.5166	Remote Similarity	NPC475368
0.5156	Remote Similarity	NPC213674
0.5154	Remote Similarity	NPC2370
0.5149	Remote Similarity	NPC187618
0.5149	Remote Similarity	NPC477078
0.5118	Remote Similarity	NPC109079
0.5111	Remote Similarity	NPC207738
0.5109	Remote Similarity	NPC475287
0.5108	Remote Similarity	NPC603137
0.5088	Remote Similarity	NPC283343
0.5077	Remote Similarity	NPC273962
0.5077	Remote Similarity	NPC117714
0.5076	Remote Similarity	NPC123796
0.5074	Remote Similarity	NPC470915
0.5072	Remote Similarity	NPC123522
0.5062	Remote Similarity	NPC478559
0.5062	Remote Similarity	NPC478560
0.5043	Remote Similarity	NPC258547
0.5039	Remote Similarity	NPC76497
0.5038	Remote Similarity	NPC251768
0.5038	Remote Similarity	NPC79718
0.5038	Remote Similarity	NPC46665
0.5037	Remote Similarity	NPC477192
0.5036	Remote Similarity	NPC470475
0.5035	Remote Similarity	NPC286457

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC220161 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.5 or Top200).

range	Tanimoto Coefficient
0-0.1	7326
0.1-0.2	1764
0.2-0.3	56
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