NPASS Compound

Natural Product: NPC197984

Natural Product ID	NPC197984
Common Name ? The InCHIKey will be temporarily assigned as the "Common Name" if no IUPAC name or alternative short name is available.	OCKBRECFENYRAW-IUSBFZKJSA-N
IUPAC Name	n.a.
Synonyms
Synthetic Gene Cluster	n.a.
ChEMBL Identifier	n.a.
PubChem CID	101204871
Chemical Classification	CHEMONTID:0000000 [Organic compounds] [CHEMONTID:0000012] Lipids and lipid-like molecules [CHEMONTID:0000258] Steroids and steroid derivatives [CHEMONTID:0001013] Steroidal glycosides [CHEMONTID:0002364] Steroidal 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 155164 0 0 0 0 0 0 0 0999 V2000 13.1023 3.1319 2.5370 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8290 2.6855 3.1922 C 0 0 2 0 0 0 0 0 0 0 0 0 11.5852 1.1953 3.0940 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2674 0.7775 1.8187 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0744 1.4112 1.4403 C 0 0 1 0 0 0 0 0 0 0 0 0 10.4218 2.8751 1.2359 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6549 3.4649 2.6115 C 0 0 2 0 0 0 0 0 0 0 0 0 10.9769 4.8127 2.5496 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4479 0.8118 0.2081 C 0 0 1 0 0 0 0 0 0 0 0 0 10.3874 -0.2673 -0.3093 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2165 0.1585 0.6910 C 0 0 1 0 0 0 0 0 0 0 0 0 8.2479 0.3338 2.1958 C 0 0 2 0 0 0 0 0 0 0 0 0 6.8559 0.7281 2.6069 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0491 0.3099 1.4226 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6524 0.7940 1.3864 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8725 0.1775 2.5107 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5263 -0.2746 2.1394 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9083 -0.0063 0.9741 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5467 -0.5094 0.6976 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1625 -0.5784 -0.7217 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6288 0.7161 -1.3918 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1352 0.7733 -1.3704 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6543 0.8146 0.0138 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6415 2.2954 0.4410 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0825 0.3036 0.0716 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8951 0.7271 -1.1045 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3349 0.2689 -0.9808 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9140 0.8072 0.2760 C 0 0 2 0 0 0 0 0 0 0 0 0 6.9709 2.2981 0.2077 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2082 -0.6611 -0.8761 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5479 -1.7922 -1.6213 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7082 -2.5344 -1.0878 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.9448 -2.3979 -1.9664 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.6121 -2.6685 -3.4226 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1358 -2.4267 -3.6653 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8088 -2.2998 -5.1136 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1380 -3.4964 -5.7475 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8432 -1.2731 -2.9377 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9089 -3.9743 -3.7964 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4652 -1.1177 -1.9103 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8270 -1.0725 -1.5874 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.9547 -0.2331 -0.3305 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.4060 0.0213 0.0149 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.2207 0.4011 -1.1899 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.7768 -0.2916 -2.4458 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.2888 -1.7294 -2.5323 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4116 -0.3409 -2.6248 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.2329 1.7792 -1.2776 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.4687 2.3617 -1.0742 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.3914 3.1386 0.2196 C 0 0 1 0 0 0 0 0 0 0 0 0 -10.3860 4.2908 0.2382 C 0 0 2 0 0 0 0 0 0 0 0 0 -10.0576 5.1691 -0.9494 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.6609 4.3895 -2.1563 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.2078 4.5944 -2.5372 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8790 5.9570 -2.5456 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.9743 3.0524 -2.1336 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.0847 6.0514 -1.2284 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.2999 4.9984 1.4363 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.7116 2.3041 1.2785 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.9257 -1.1664 0.5266 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2890 -0.8757 0.6998 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4029 -3.8729 -0.8716 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6030 -4.3391 0.4110 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5475 -5.5163 0.4426 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2406 -6.3432 1.6688 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7522 -5.3911 2.7517 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3857 -4.8684 2.3087 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2377 -3.5156 2.9713 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3739 -4.6670 0.9382 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6531 -6.0336 3.9695 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4474 -6.9281 2.0854 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8841 -5.1149 0.4362 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1915 1.3018 2.4723 O 0 0 0 0 0 0 0 0 0 0 0 0 13.8186 3.6073 3.2698 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6695 2.2879 2.0953 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9084 3.9328 1.7912 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8750 2.9547 4.2624 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8185 0.8945 3.8298 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5503 0.7075 3.3696 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6862 3.4322 0.6476 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3769 2.9061 0.6698 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7694 3.2909 3.2649 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1885 5.0151 1.5900 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3188 1.6282 -0.5113 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7590 -1.1524 -0.6193 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9852 0.0858 -1.1757 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0285 -0.6028 0.5100 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1262 -0.9305 0.4497 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5188 -0.6197 2.6822 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5366 0.0925 3.4684 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7579 1.8086 2.8251 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0535 -0.7978 1.3698 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5640 1.8958 1.4879 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7491 0.9218 3.3338 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4638 -0.6510 2.9540 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9719 -0.8678 2.8464 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1888 0.1159 1.2642 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4242 -1.5396 1.1593 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6867 -1.4533 -1.2095 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3339 0.7186 -2.4749 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1381 1.5537 -0.8734 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4256 1.6915 -1.9419 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5007 -0.1218 -1.9229 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7368 2.7968 0.0424 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5178 2.8226 0.0185 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5767 2.3657 1.5511 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0431 -0.7928 0.1127 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8316 1.8186 -1.3130 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4942 0.2152 -2.0029 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3286 -0.8364 -1.0072 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8587 0.6762 -1.8934 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4455 2.5859 -0.7499 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9383 2.6898 0.1779 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4389 2.7629 1.0983 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6297 -2.3743 -1.8306 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0015 -2.1164 -0.1132 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7362 -3.1008 -1.6965 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1678 -1.9929 -4.0973 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5799 -3.3091 -3.2687 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2819 -1.4531 -5.6168 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6906 -2.1928 -5.2357 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2755 -3.3905 -6.7235 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4923 -4.0360 -4.5989 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2495 -2.0789 -1.4516 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4509 0.7368 -0.5070 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4718 0.7736 0.8261 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2616 0.0771 -0.9797 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2107 0.2103 -3.3634 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6072 -2.3547 -3.1416 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2844 -1.7698 -3.0154 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4380 -2.1468 -1.5061 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1695 1.4965 -0.8820 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3702 3.5293 0.4245 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4261 3.9318 0.1602 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1798 5.7895 -0.6382 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2406 4.8178 -3.0291 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0559 4.2437 -3.5868 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4980 4.0807 -1.8924 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0589 6.1289 -2.0086 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.7676 5.9424 -0.5134 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5083 5.9421 1.2215 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8049 1.3575 1.0075 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4765 -1.3046 1.4043 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5321 -1.8196 0.7214 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0190 -3.5535 1.0888 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4257 -6.1718 -0.4613 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4754 -7.1226 1.4523 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4236 -4.5137 2.8320 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5505 -5.4952 2.6791 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2971 -3.6740 4.0831 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2155 -3.1063 2.8132 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0455 -2.8122 2.7324 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2728 -6.8232 3.9786 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0937 -7.0366 1.3355 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2180 -5.1224 -0.4938 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 5 4 1 1 5 6 1 0 6 7 1 0 7 8 1 0 5 9 1 0 9 10 1 0 9 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 1 23 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 6 20 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 36 37 1 0 35 38 1 0 34 39 1 0 33 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 45 47 1 0 44 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 53 56 1 0 52 57 1 0 51 58 1 0 50 59 1 0 43 60 1 0 42 61 1 0 32 62 1 0 62 63 1 0 63 64 1 0 64 65 1 0 65 66 1 0 66 67 1 0 67 68 1 0 67 69 1 0 66 70 1 0 65 71 1 0 64 72 1 0 12 73 1 0 7 2 1 0 28 11 1 0 38 31 1 0 47 41 1 0 56 49 1 0 69 63 1 0 73 5 1 0 28 14 1 0 25 15 1 0 23 18 1 0 1 74 1 0 1 75 1 0 1 76 1 0 2 77 1 1 3 78 1 0 3 79 1 0 6 80 1 0 6 81 1 0 7 82 1 1 8 83 1 0 9 84 1 6 10 85 1 0 10 86 1 0 10 87 1 0 11 88 1 1 12 89 1 1 13 90 1 0 13 91 1 0 14 92 1 6 15 93 1 6 16 94 1 0 16 95 1 0 17 96 1 0 19 97 1 0 19 98 1 0 20 99 1 6 21100 1 0 21101 1 0 22102 1 0 22103 1 0 24104 1 0 24105 1 0 24106 1 0 25107 1 1 26108 1 0 26109 1 0 27110 1 0 27111 1 0 29112 1 0 29113 1 0 29114 1 0 31115 1 6 32116 1 1 33117 1 1 34118 1 6 35119 1 1 36120 1 0 36121 1 0 37122 1 0 39123 1 0 41124 1 1 42125 1 6 43126 1 1 44127 1 1 45128 1 6 46129 1 0 46130 1 0 46131 1 0 49132 1 1 50133 1 1 51134 1 6 52135 1 1 53136 1 6 54137 1 0 54138 1 0 55139 1 0 57140 1 0 58141 1 0 59142 1 0 60143 1 0 61144 1 0 63145 1 1 64146 1 6 65147 1 6 66148 1 1 67149 1 6 68150 1 0 68151 1 0 68152 1 0 70153 1 0 71154 1 0 72155 1 0 M END

Standard InCHIKey	OCKBRECFENYRAW-IUSBFZKJSA-N
Standard InCHI	InChI=1S/C51H82O22/c1-19-18-64-51(15-28(19)54)20(2)32-29(73-51)14-27-25-8-7-23-13-24(9-11-49(23,5)26(25)10-12-50(27,32)6)67-48-44(72-45-39(61)36(58)33(55)21(3)65-45)43(35(57)31(17-53)69-48)71-46-41(63)38(60)42(22(4)66-46)70-47-40(62)37(59)34(56)30(16-52)68-47/h7,19-22,24-48,52-63H,8-18H2,1-6H3/t19-,20+,21+,22+,24+,25-,26+,27+,28+,29+,30-,31-,32+,33+,34-,35-,36-,37+,38+,39-,40-,41-,42+,43+,44-,45+,46+,47+,48-,49+,50+,51-/m1/s1
SMILES	C[C@@H]1CO[C@@]2(C[C@@H]1O)[C@@H](C)[C@H]1[C@H](C[C@H]3[C@@H]4CC=C5C[C@H](CC[C@]5(C)[C@H]4CC[C@]13C)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O[C@H]1[C@@H]([C@@H]([C@H]([C@H](C)O1)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O)O)O[C@H]1[C@@H]([C@@H]([C@H]([C@H](C)O1)O)O)O)O2

Calculated Properties

Physi-Chem Properties

Molecular Weight:	1046.53	Volume:	995.836 ? Van der Waals volume.
Dense:	1.051	LogP:	1.232 ? The logarithm of the n-octanol/water distribution coefficients.
logD7.4:	2.105 ? The logarithm of the n-octanol/water distribution coefficient at pH=7.4.	LogS:	-3.892 ? The logarithm of aqueous solubility value.
Rotatable Bonds:	10.0	Rigid Bonds:	54.0
TPSA:	335.06 ? Topological Polar Surface Area.	H-Bond Acceptor:	22.0
H-Bond Donor:	12.0	Rings:	10.0
Heavy Atoms:	22.0

MedChem Properties

QED Drug-Likeness Score:	0.106	GASA:	1.0 ? GASA represents the probability of being difficult to synthesize, ranging from 0 to 1.
Synthetic Accessibility Score:	7.274	Fsp³:	0.961
MCE-18:	263.58 ? 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:	0.616	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:	0.0 ? The green fluorescence value is the probability of being green fluorescence, within the range of 0 to 1
Reactive compounds:	0.345	Promiscuous compounds:	0.017

ADMET Properties (ADMETlab3.0)

ADMET: Absorption

Caco-2 Permeability:	-6.588	MDCK Permeability:	-5.016
Pgp-inhibitor:	0.0	Pgp-substrate:	0.977
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):	0.002
20% Bioavailability (F20%):	0.017	30% Bioavailability (F30%):	0.823
50% Bioavailability (F50%):	0.999

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.0	MRP1:	0.024
Plasma Protein Binding (PPB):	64.887%	Volume Distribution (VD):	-0.348
Fu:	25.167% ? The fraction unbound in plasms.	OATP1B1 inhibitor:	1.0
OATP1B3 inhibitor:	1.0	BCRP inhibitor:	0.034
BSEP inhibitor:	0.001

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:	0.865	CYP3A4-substrate:	0.999
CYP2B6-substrate:	0.0	CYP2C8-inhibitor:	0.609
HLM stability:	0.017 ? 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):

-0.152

Half-life (T1/2):

3.709

ADMET: Toxicity

hERG Blockers:	0.007	hERG Blockers (10um):	0.029
Human Hepatotoxicity (H-HT):	0.17	Drug-induced Liver Injury (DILI):	0.896
AMES Toxicity:	0.978	Rat Oral Acute Toxicity:	0.004
Maximum Recommended Daily Dose:	0.001	Skin Sensitization:	1.0
Carcinogencity:	0.025	Eye Corrosion:	0.0
Eye Irritation:	0.0	Respiratory Toxicity:	0.0
Drug-induced Neurotoxicity:	0.0	Ototoxicity:	1.0
Hematotoxicity:	0.454	Drug-induced Nephrotoxicity:	0.723
Genotoxicity:	0.004	RPMI-8226 Immunitoxicity:	0.417
A549 Cytotoxicity:	0.939	Hek293 Cytotoxicity:	0.916
BCF:	1.512 ? 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:	3.332 ? 48 hour Tetrahymena pyriformis IGC50. The unit of IGC50 is -log10[(mg/L)/(1000*MW)].
LC50DM:	4.477 ? 48 hour Daphnia magna LC50. The unit of LC50DM is -log10[(mg/L)/(1000*MW)].	LC50FM:	3.833 ? 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
NPO1576	Anthriscus sylvestris	Species	Apiaceae	Eukaryota	n.a.	root	n.a.	PMID[10230514]
NPO13332	Tacca chantrieri	Species	Taccaceae	Eukaryota	rhizomes	SiMao City, Yunnan Province, China	1996-OCT	PMID[11908966]
NPO13332	Tacca chantrieri	Species	Taccaceae	Eukaryota	Rhizomes	n.a.	n.a.	PMID[12350150]
NPO1576	Anthriscus sylvestris	Species	Apiaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[12956064]
NPO12186	Oplopanax chironium	Species	Araliaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[15104479]
NPO11157	Corydalis saxicola	Species	Papaveraceae	Eukaryota	n.a.	root	n.a.	PMID[17611928]
NPO11157	Corydalis saxicola	Species	Papaveraceae	Eukaryota	n.a.	leaf	n.a.	PMID[18649321]
NPO13332	Tacca chantrieri	Species	Taccaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[20715765]
NPO7143	Acacia jacquemontii	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[21894904]
NPO1576	Anthriscus sylvestris	Species	Apiaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[25608854]
NPO13332	Tacca chantrieri	Species	Taccaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[33253561]
NPO1133	Zieria laevigata	Species	Rutaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO13332	Tacca chantrieri	Species	Taccaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO12268	Aloe littoralis	Species	Asphodelaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO11396	Metzgeria furcata	Species	Metzgeriaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO6266	Anzia hypoleucoides	Species	Parmeliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO8399	Psiadia trinervia	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO1576	Anthriscus sylvestris	Species	Apiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO14634	Artemisia balchanorum	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO11157	Corydalis saxicola	Species	Papaveraceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO12093	Papaver orientale	Species	Papaveraceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO10695	Pelargonium zonale	Species	Geraniaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO13831	Cephalotaxus oliveri	Species	Taxaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO13426	Lemmaphyllum microphyllum	Species	Polypodiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO1576	Anthriscus sylvestris	Species	Apiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO12093	Papaver orientale	Species	Papaveraceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO13831	Cephalotaxus oliveri	Species	Taxaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO1576	Anthriscus sylvestris	Species	Apiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO10695	Pelargonium zonale	Species	Geraniaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO13332	Tacca chantrieri	Species	Taccaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO13426	Lemmaphyllum microphyllum	Species	Polypodiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO10695	Pelargonium zonale	Species	Geraniaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO13527	Solanum ecuadorense	Species	Solanaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO3227	Androsace umbellata	Species	Primulaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO10094	Daphne gnidioides	Species	Thymelaeaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO13426	Lemmaphyllum microphyllum	Species	Polypodiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO6266	Anzia hypoleucoides	Species	Parmeliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO13332	Tacca chantrieri	Species	Taccaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO12268	Aloe littoralis	Species	Asphodelaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO14308	Coleonema pulchrum	Species	Rutaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO14018	Pleurotus salmoneostramineus	Species	Pleurotaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO13831	Cephalotaxus oliveri	Species	Taxaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO9487	Penicillium flexuosum	Species	Aspergillaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO12093	Papaver orientale	Species	Papaveraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO8399	Psiadia trinervia	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO1576	Anthriscus sylvestris	Species	Apiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO7143	Acacia jacquemontii	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO14634	Artemisia balchanorum	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO11753	Sideroxylon foetidissimum	Species	Sapotaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO5551	Podocarpus sylvestris	Species	Podocarpaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO11396	Metzgeria furcata	Species	Metzgeriaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO1133	Zieria laevigata	Species	Rutaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO11157	Corydalis saxicola	Species	Papaveraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO11909	Othonna arborescens	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO9126	Stevia maimarensis	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO11585	Geijera salicifolia	Species	Rutaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO10695	Pelargonium zonale	Species	Geraniaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO13723	Salvia eriophora	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO12186	Oplopanax chironium	Species	Araliaceae	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 NPC197984 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	25071
0.1-0.2	21392
0.2-0.3	2524
0.3-0.4	641
0.4-0.5	109
0.5-0.6	65
0.6-0.7	44
0.7-0.8	0
0.8-0.85	2
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Natural Product ID
0.84	Intermediate Similarity	NPC300557
0.82	Intermediate Similarity	NPC602423
0.7664	Intermediate Similarity	NPC309278
0.7387	Intermediate Similarity	NPC477811
0.7248	Intermediate Similarity	NPC269297
0.7248	Intermediate Similarity	NPC222202
0.6972	Remote Similarity	NPC480555
0.6972	Remote Similarity	NPC150372
0.6887	Remote Similarity	NPC113044
0.6887	Remote Similarity	NPC283829
0.6887	Remote Similarity	NPC161676
0.6881	Remote Similarity	NPC6806
0.6857	Remote Similarity	NPC470432
0.6857	Remote Similarity	NPC230507
0.6807	Remote Similarity	NPC477808
0.6697	Remote Similarity	NPC470433
0.6697	Remote Similarity	NPC46190
0.6697	Remote Similarity	NPC171073
0.6638	Remote Similarity	NPC480553
0.6636	Remote Similarity	NPC248746
0.6634	Remote Similarity	NPC181845
0.6607	Remote Similarity	NPC102016
0.6607	Remote Similarity	NPC95051
0.6583	Remote Similarity	NPC224314
0.6574	Remote Similarity	NPC305423
0.6574	Remote Similarity	NPC14704
0.6518	Remote Similarity	NPC150057
0.6518	Remote Similarity	NPC147753
0.6486	Remote Similarity	NPC477809
0.6466	Remote Similarity	NPC480554
0.6441	Remote Similarity	NPC31896
0.6379	Remote Similarity	NPC194207
0.6379	Remote Similarity	NPC22779
0.6325	Remote Similarity	NPC218571
0.6325	Remote Similarity	NPC487615
0.6321	Remote Similarity	NPC206003
0.6321	Remote Similarity	NPC473610
0.6293	Remote Similarity	NPC475333
0.6293	Remote Similarity	NPC32361
0.6293	Remote Similarity	NPC224098
0.6293	Remote Similarity	NPC208383
0.6283	Remote Similarity	NPC42171
0.6116	Remote Similarity	NPC232054
0.6098	Remote Similarity	NPC480556
0.608	Remote Similarity	NPC210569
0.6068	Remote Similarity	NPC475550
0.6048	Remote Similarity	NPC477807
0.6	Remote Similarity	NPC23808
0.6	Remote Similarity	NPC87998
0.6	Remote Similarity	NPC182900
0.5946	Remote Similarity	NPC125324
0.5938	Remote Similarity	NPC244431
0.5929	Remote Similarity	NPC475351
0.5862	Remote Similarity	NPC48886
0.5862	Remote Similarity	NPC94881
0.5814	Remote Similarity	NPC305771
0.5814	Remote Similarity	NPC94072
0.5814	Remote Similarity	NPC169816
0.5772	Remote Similarity	NPC308140
0.5763	Remote Similarity	NPC97700
0.5763	Remote Similarity	NPC184617
0.5763	Remote Similarity	NPC30856
0.575	Remote Similarity	NPC13193
0.5692	Remote Similarity	NPC263359
0.5664	Remote Similarity	NPC94272
0.563	Remote Similarity	NPC475247
0.5614	Remote Similarity	NPC141433
0.561	Remote Similarity	NPC83137
0.5603	Remote Similarity	NPC161738
0.5593	Remote Similarity	NPC51172
0.5593	Remote Similarity	NPC49032
0.5581	Remote Similarity	NPC15918
0.5574	Remote Similarity	NPC63609
0.5546	Remote Similarity	NPC475182
0.5537	Remote Similarity	NPC247037
0.55	Remote Similarity	NPC73243
0.55	Remote Similarity	NPC244086
0.55	Remote Similarity	NPC84956
0.5478	Remote Similarity	NPC475670
0.547	Remote Similarity	NPC98696
0.547	Remote Similarity	NPC40440
0.5462	Remote Similarity	NPC249553
0.544	Remote Similarity	NPC132080
0.5391	Remote Similarity	NPC6295
0.5366	Remote Similarity	NPC116756
0.5339	Remote Similarity	NPC473601
0.5333	Remote Similarity	NPC124677
0.5328	Remote Similarity	NPC115165
0.528	Remote Similarity	NPC249265
0.528	Remote Similarity	NPC470864
0.5268	Remote Similarity	NPC477451
0.5259	Remote Similarity	NPC15249
0.5259	Remote Similarity	NPC25455
0.5225	Remote Similarity	NPC325828
0.521	Remote Similarity	NPC42482
0.5203	Remote Similarity	NPC475319
0.52	Remote Similarity	NPC232037
0.5182	Remote Similarity	NPC485594
0.513	Remote Similarity	NPC19400
0.5124	Remote Similarity	NPC122819
0.512	Remote Similarity	NPC473518
0.5116	Remote Similarity	NPC167183
0.5113	Remote Similarity	NPC79900
0.5091	Remote Similarity	NPC486114
0.5089	Remote Similarity	NPC297348
0.5089	Remote Similarity	NPC249204
0.5089	Remote Similarity	NPC48339
0.5089	Remote Similarity	NPC141769
0.5089	Remote Similarity	NPC477547
0.5078	Remote Similarity	NPC233433
0.5078	Remote Similarity	NPC256983
0.5077	Remote Similarity	NPC470866
0.5043	Remote Similarity	NPC107962
0.5041	Remote Similarity	NPC151134
0.5041	Remote Similarity	NPC469347

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC197984 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.5 or Top200).

range	Tanimoto Coefficient
0-0.1	7731
0.1-0.2	1348
0.2-0.3	61
0.3-0.4	6
0.4-0.5	1
0.5-0.6	2
0.6-0.7	1
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
0.6518	Remote Similarity	NPD8450	Suspended
0.5225	Remote Similarity	NPD8171	Phase 2
0.5124	Remote Similarity	NPD8449	Approved

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