NPASS Compound

Natural Product: NPC206386

Natural Product ID	NPC206386
Common Name ? The InCHIKey will be temporarily assigned as the "Common Name" if no IUPAC name or alternative short name is available.	OGBIFUPQNPPQBB-OQDUZEMASA-N
IUPAC Name	n.a.
Synonyms
Synthetic Gene Cluster	n.a.
ChEMBL Identifier	n.a.
PubChem CID	11968854
Chemical Classification	CHEMONTID:0000000 [Organic compounds]

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 151160 0 0 0 0 0 0 0 0999 V2000 -12.6207 4.0712 -0.0422 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.4455 2.6464 0.4974 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.0232 1.6438 -0.4638 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.4060 0.2693 -0.3389 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.9090 0.3293 -0.2267 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1580 -0.5410 -1.1716 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1023 -1.2684 -2.1453 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5287 -1.5554 -0.3059 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8689 -1.1453 1.1226 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5372 -0.8843 1.8002 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7096 -0.5066 0.6122 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3171 -0.1379 0.8594 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7330 -0.7672 2.1007 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2478 -0.4930 2.2214 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6228 -1.1047 0.9596 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1689 -1.3669 1.1386 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2575 -0.9374 0.0698 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8470 -0.5438 -1.2306 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3091 -0.7313 -1.4077 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9959 -0.2207 -0.1617 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5751 1.2220 0.0323 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4944 -0.2177 -0.3561 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8377 -1.3272 -1.3172 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3519 -1.3319 -1.6108 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0154 -1.6254 -0.3335 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6703 -2.9962 0.1810 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4237 0.1331 0.4784 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9105 -0.1730 0.4689 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6835 0.7314 -0.5162 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3019 2.1402 -0.1377 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9123 2.2753 1.3057 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4896 1.2316 2.2105 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5846 1.1648 3.4403 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0898 0.2897 4.3933 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5651 -0.0225 1.6777 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3863 3.5198 1.7546 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1868 2.5068 -0.9005 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0210 0.4541 -0.3168 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6290 -0.1869 -1.3579 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7247 0.6157 -2.0374 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4950 -0.3821 -2.9069 C 0 0 2 0 0 0 0 0 0 0 0 0 6.2149 -1.3569 -2.0069 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4883 -1.3450 -0.6587 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1206 -1.4306 -0.9481 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5505 -0.9754 -1.8164 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3376 -2.0980 -2.0788 C 0 0 1 0 0 0 0 0 0 0 0 0 9.2376 -1.7769 -3.2746 C 0 0 1 0 0 0 0 0 0 0 0 0 10.5408 -2.5619 -3.2030 C 0 0 1 0 0 0 0 0 0 0 0 0 11.1860 -2.2964 -1.8578 C 0 0 1 0 0 0 0 0 0 0 0 0 10.2024 -1.5710 -0.9382 C 0 0 2 0 0 0 0 0 0 0 0 0 10.7230 -1.4248 0.3240 O 0 0 0 0 0 0 0 0 0 0 0 0 10.8397 -0.0836 0.6576 C 0 0 1 0 0 0 0 0 0 0 0 0 9.9048 0.2186 1.8161 C 0 0 1 0 0 0 0 0 0 0 0 0 10.0861 1.6616 2.2677 C 0 0 2 0 0 0 0 0 0 0 0 0 11.5686 1.9517 2.4328 C 0 0 1 0 0 0 0 0 0 0 0 0 12.2621 1.5705 1.1506 C 0 0 1 0 0 0 0 0 0 0 0 0 13.7380 1.9844 1.1888 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3181 1.3204 2.2783 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1468 0.1853 0.9937 O 0 0 0 0 0 0 0 0 0 0 0 0 11.7284 3.2996 2.7516 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4470 1.8374 3.4826 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6013 0.0185 1.3597 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0583 -2.3546 -0.9250 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5707 -3.5046 -1.3178 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3827 -3.8945 -3.4897 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5313 -2.1865 -4.4071 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4269 0.2824 -3.7171 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1081 1.5107 -2.9026 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.5132 0.0560 1.0492 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.5621 1.6750 -0.5155 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.9550 2.4252 0.5929 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.5995 4.5012 0.2398 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.6202 3.9931 -1.1499 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.7651 4.7199 0.2337 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.9297 2.5684 1.5042 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.1143 1.5120 -0.2554 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.9421 2.0596 -1.4828 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.8170 -0.1852 0.5874 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.7777 -0.3235 -1.1817 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4927 0.0365 -1.8363 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.6077 -0.5839 -2.8277 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4033 -1.8735 -2.7981 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.7299 -2.0081 -1.6431 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9842 -2.5676 -0.4443 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4452 -1.9371 1.6452 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6473 -0.0233 2.5220 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1752 -1.7299 2.3825 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2336 0.3942 0.1575 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3313 0.9654 1.1607 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1979 -0.3128 3.0092 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8714 -1.8413 2.1942 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9919 0.5512 2.3716 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8868 -1.0887 3.0876 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1460 -2.0760 0.8256 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8682 -0.8354 2.0914 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9941 -2.4439 1.3764 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5123 -1.7657 -0.1524 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6282 0.5381 -1.4858 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3556 -1.0854 -2.1028 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5679 -1.7806 -1.6416 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6242 -0.0838 -2.2746 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2500 1.6483 -0.9401 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8364 1.3595 0.8443 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4642 1.8383 0.3380 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6962 0.7219 -0.9670 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3835 -1.0730 -2.2979 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4545 -2.3096 -1.0457 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4898 -2.0948 -2.4021 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5324 -0.2965 -1.9600 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6236 -3.1930 0.3663 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3457 -3.2830 1.0271 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9755 -3.7041 -0.6495 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0474 -1.2421 0.1477 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3222 0.4139 -1.5162 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0917 2.8746 -0.4072 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2019 2.3355 1.4366 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4967 1.4871 2.6126 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4156 2.1769 3.8628 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3844 0.7550 3.0912 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5848 -0.5720 4.3976 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6719 3.4682 2.7116 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0091 3.4812 -0.8925 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8763 -0.3742 -2.1483 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3845 1.1346 -1.3462 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8154 -0.9519 -3.5554 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1326 -2.4167 -2.3449 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7624 -2.2162 -0.0481 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7464 -0.4332 -0.0975 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7156 -2.9893 -2.3162 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5097 -0.7048 -3.3215 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1953 -2.1127 -3.9823 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0478 -1.6151 -1.9883 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9971 -0.5424 -1.3529 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4847 0.5628 -0.1915 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0945 -0.4898 2.6287 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6992 2.3471 1.5084 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9833 1.3136 3.2454 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7838 2.1130 0.3131 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7949 3.0674 1.3753 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2441 1.7074 0.2590 H 0 0 0 0 0 0 0 0 0 0 0 0 14.8156 0.5459 1.9049 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5676 3.3905 3.2742 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9123 2.5364 3.9889 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2787 0.7405 0.7869 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8085 -3.8853 -0.8051 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2734 -3.9619 -4.4914 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0556 -2.2086 -5.2244 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2171 0.5717 -3.1891 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1353 1.6047 -2.6801 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3824 3.3765 0.5396 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7830 1.8897 1.5542 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 6 8 1 0 8 9 1 0 9 10 1 0 10 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 1 0 18 19 1 0 19 20 1 0 20 21 1 0 20 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 17 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 32 35 1 0 31 36 1 0 30 37 1 0 29 38 1 0 38 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 42 43 1 0 43 44 1 0 42 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 53 62 1 0 50 63 1 0 49 64 1 0 48 65 1 0 47 66 1 0 41 67 1 0 40 68 1 0 9 69 1 0 5 70 1 0 70 71 1 0 71 2 1 0 69 5 1 0 25 8 1 0 35 28 1 0 44 39 1 0 63 46 1 0 25 11 1 0 59 52 1 0 22 12 1 0 20 15 1 0 1 72 1 0 1 73 1 0 1 74 1 0 2 75 1 0 3 76 1 0 3 77 1 0 4 78 1 0 4 79 1 0 6 80 1 0 7 81 1 0 7 82 1 0 7 83 1 0 8 84 1 0 9 85 1 0 10 86 1 0 10 87 1 0 11 88 1 0 12 89 1 0 13 90 1 0 13 91 1 0 14 92 1 0 14 93 1 0 15 94 1 0 16 95 1 0 16 96 1 0 17 97 1 0 18 98 1 0 18 99 1 0 19100 1 0 19101 1 0 21102 1 0 21103 1 0 21104 1 0 22105 1 0 23106 1 0 23107 1 0 24108 1 0 24109 1 0 26110 1 0 26111 1 0 26112 1 0 28113 1 6 29114 1 6 30115 1 6 31116 1 6 32117 1 1 33118 1 0 33119 1 0 34120 1 0 36121 1 0 37122 1 0 39123 1 6 40124 1 1 41125 1 6 42126 1 6 43127 1 0 43128 1 0 46129 1 6 47130 1 6 48131 1 6 49132 1 6 50133 1 6 52134 1 6 53135 1 1 54136 1 6 55137 1 1 56138 1 6 57139 1 0 57140 1 0 58141 1 0 60142 1 0 61143 1 0 62144 1 0 64145 1 0 65146 1 0 66147 1 0 67148 1 0 68149 1 0 71150 1 0 71151 1 0 M END

Standard InCHIKey	OGBIFUPQNPPQBB-OQDUZEMASA-N
Standard InCHI	InChI=1S/C49H80O22/c1-19-7-12-49(63-17-19)20(2)30-26(71-49)14-25-23-6-5-21-13-22(8-10-47(21,3)24(23)9-11-48(25,30)4)64-46-41(36(57)32(53)28(16-51)66-46)68-42-37(58)33(54)29(18-62-42)67-44-39(60)35(56)40(61)45(70-44)69-43-38(59)34(55)31(52)27(15-50)65-43/h19-46,50-61H,5-18H2,1-4H3/t19?,20?,21?,22?,23?,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?/m1/s1
SMILES	CC1CCC2(C(C)C3C(CC4C5CCC6CC(CCC6(C)C5CCC34C)O[C@H]3[C@@H]([C@H]([C@@H]([C@@H](CO)O3)O)O)O[C@H]3[C@@H]([C@H]([C@H](CO3)O[C@H]3[C@@H]([C@@H]([C@@H]([C@H](O[C@H]4[C@@H]([C@H]([C@@H]([C@@H](CO)O4)O)O)O)O3)O)O)O)O)O)O2)OC1

Calculated Properties

Physi-Chem Properties

Molecular Weight:	1020.51	Volume:	963.88 ? Van der Waals volume.
Dense:	1.059	LogP:	0.764 ? The logarithm of the n-octanol/water distribution coefficients.
logD7.4:	1.446 ? The logarithm of the n-octanol/water distribution coefficient at pH=7.4.	LogS:	-3.522 ? 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:	0.102	GASA:	1.0 ? GASA represents the probability of being difficult to synthesize, ranging from 0 to 1.
Synthetic Accessibility Score:	7.119	Fsp³:	1.0
MCE-18:	259.796 ? 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:	0.556	Fluc inhibitor:	0.213 ? The fluc inhibitor value is the probability of being fLuc inhibitors, within the range of 0 to 1.
Blue fluorescence:	0.013 ? The blue fluorescence value is the probability of being blue fluorescence, within the range of 0 to 1	Green fluorescence:	0.029 ? The green fluorescence value is the probability of being green fluorescence, within the range of 0 to 1
Reactive compounds:	0.333	Promiscuous compounds:	0.007

ADMET Properties (ADMETlab3.0)

ADMET: Absorption

Caco-2 Permeability:	-6.41	MDCK Permeability:	-4.949
Pgp-inhibitor:	0.0	Pgp-substrate:	0.059
PAMPA:	0.989 ? 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):	0.275
20% Bioavailability (F20%):	0.001	30% Bioavailability (F30%):	0.962
50% Bioavailability (F50%):	0.998

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.001	MRP1:	0.96
Plasma Protein Binding (PPB):	58.335%	Volume Distribution (VD):	-0.402
Fu:	29.276% ? The fraction unbound in plasms.	OATP1B1 inhibitor:	0.901
OATP1B3 inhibitor:	0.999	BCRP inhibitor:	0.0
BSEP inhibitor:	0.005

ADMET: Metabolism

CYP1A2-inhibitor:	0.0	CYP1A2-substrate:	0.0
CYP2C19-inhibitor:	0.014	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:	0.001
HLM stability:	0.037 ? 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):

-0.367

Half-life (T1/2):

4.413

ADMET: Toxicity

hERG Blockers:	0.019	hERG Blockers (10um):	0.075
Human Hepatotoxicity (H-HT):	0.721	Drug-induced Liver Injury (DILI):	0.761
AMES Toxicity:	0.927	Rat Oral Acute Toxicity:	0.001
Maximum Recommended Daily Dose:	0.013	Skin Sensitization:	1.0
Carcinogencity:	0.009	Eye Corrosion:	0.0
Eye Irritation:	0.0	Respiratory Toxicity:	0.001
Drug-induced Neurotoxicity:	0.001	Ototoxicity:	1.0
Hematotoxicity:	0.182	Drug-induced Nephrotoxicity:	0.406
Genotoxicity:	0.0	RPMI-8226 Immunitoxicity:	0.239
A549 Cytotoxicity:	0.872	Hek293 Cytotoxicity:	0.74
BCF:	1.867 ? 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:	3.944 ? 48 hour Tetrahymena pyriformis IGC50. The unit of IGC50 is -log10[(mg/L)/(1000*MW)].
LC50DM:	5.246 ? 48 hour Daphnia magna LC50. The unit of LC50DM is -log10[(mg/L)/(1000*MW)].	LC50FM:	4.414 ? 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
NPO25434	Asparagus adscendens	Species	Asparagaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO25434	Asparagus adscendens	Species	Asparagaceae	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 NPC206386 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	25531
0.1-0.2	20767
0.2-0.3	2793
0.3-0.4	520
0.4-0.5	137
0.5-0.6	64
0.6-0.7	32
0.7-0.8	0
0.8-0.85	6
0.85-0.9	1
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Natural Product ID
0.8539	High Similarity	NPC211354
0.8391	Intermediate Similarity	NPC297348
0.8391	Intermediate Similarity	NPC249204
0.8391	Intermediate Similarity	NPC48339
0.8391	Intermediate Similarity	NPC141769
0.8391	Intermediate Similarity	NPC477547
0.8	Intermediate Similarity	NPC477451
0.7766	Intermediate Similarity	NPC107962
0.7526	Intermediate Similarity	NPC160426
0.7188	Intermediate Similarity	NPC107188
0.7087	Intermediate Similarity	NPC128572
0.697	Remote Similarity	NPC6295
0.6947	Remote Similarity	NPC294686
0.6907	Remote Similarity	NPC206003
0.6907	Remote Similarity	NPC473610
0.6842	Remote Similarity	NPC325828
0.6842	Remote Similarity	NPC177834
0.6822	Remote Similarity	NPC475625
0.6796	Remote Similarity	NPC475643
0.6771	Remote Similarity	NPC234352
0.6765	Remote Similarity	NPC475351
0.6667	Remote Similarity	NPC19400
0.6633	Remote Similarity	NPC222731
0.6571	Remote Similarity	NPC92890
0.6505	Remote Similarity	NPC113044
0.6505	Remote Similarity	NPC283829
0.6505	Remote Similarity	NPC161676
0.6389	Remote Similarity	NPC97700
0.6389	Remote Similarity	NPC30856
0.63	Remote Similarity	NPC250393
0.6263	Remote Similarity	NPC291203
0.6263	Remote Similarity	NPC217205
0.6262	Remote Similarity	NPC477809
0.6239	Remote Similarity	NPC184617
0.6204	Remote Similarity	NPC471464
0.6195	Remote Similarity	NPC83137
0.6176	Remote Similarity	NPC54619
0.6154	Remote Similarity	NPC125324
0.614	Remote Similarity	NPC132080
0.6139	Remote Similarity	NPC474399
0.6095	Remote Similarity	NPC141433
0.6055	Remote Similarity	NPC51172
0.6055	Remote Similarity	NPC49032
0.596	Remote Similarity	NPC485594
0.5922	Remote Similarity	NPC128123
0.5877	Remote Similarity	NPC232037
0.5849	Remote Similarity	NPC485595
0.5826	Remote Similarity	NPC470864
0.581	Remote Similarity	NPC264101
0.5794	Remote Similarity	NPC195297
0.5789	Remote Similarity	NPC116756
0.5755	Remote Similarity	NPC215408
0.5752	Remote Similarity	NPC475319
0.5743	Remote Similarity	NPC181845
0.5714	Remote Similarity	NPC480555
0.5714	Remote Similarity	NPC150372
0.5636	Remote Similarity	NPC473601
0.56	Remote Similarity	NPC24960
0.5583	Remote Similarity	NPC470866
0.5487	Remote Similarity	NPC300557
0.5478	Remote Similarity	NPC115165
0.5462	Remote Similarity	NPC233433
0.5462	Remote Similarity	NPC480553
0.5446	Remote Similarity	NPC470433
0.5446	Remote Similarity	NPC46190
0.5446	Remote Similarity	NPC171073
0.5421	Remote Similarity	NPC306131
0.5421	Remote Similarity	NPC200802
0.5385	Remote Similarity	NPC475333
0.5385	Remote Similarity	NPC224098
0.5385	Remote Similarity	NPC208383
0.5373	Remote Similarity	NPC481189
0.5339	Remote Similarity	NPC194207
0.5339	Remote Similarity	NPC22779
0.5321	Remote Similarity	NPC485601
0.531	Remote Similarity	NPC602423
0.5308	Remote Similarity	NPC481190
0.53	Remote Similarity	NPC277715
0.5299	Remote Similarity	NPC269297
0.5299	Remote Similarity	NPC222202
0.5294	Remote Similarity	NPC480554
0.528	Remote Similarity	NPC220836
0.5263	Remote Similarity	NPC329807
0.5242	Remote Similarity	NPC480556
0.5221	Remote Similarity	NPC329727
0.5221	Remote Similarity	NPC202898
0.5179	Remote Similarity	NPC305423
0.5179	Remote Similarity	NPC14704
0.5167	Remote Similarity	NPC108072
0.5135	Remote Similarity	NPC470432
0.5135	Remote Similarity	NPC230507
0.5126	Remote Similarity	NPC13193
0.5126	Remote Similarity	NPC309278
0.5124	Remote Similarity	NPC476112
0.5124	Remote Similarity	NPC307534
0.5122	Remote Similarity	NPC232054
0.5089	Remote Similarity	NPC70204
0.5086	Remote Similarity	NPC6806
0.5049	Remote Similarity	NPC473774
0.5049	Remote Similarity	NPC481419
0.5049	Remote Similarity	NPC481417
0.5043	Remote Similarity	NPC151134
0.5042	Remote Similarity	NPC475550
0.504	Remote Similarity	NPC94086
0.504	Remote Similarity	NPC473817
0.5039	Remote Similarity	NPC477808
0.5038	Remote Similarity	NPC330026

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC206386 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.5 or Top200).

range	Tanimoto Coefficient
0-0.1	7671
0.1-0.2	1404
0.2-0.3	66
0.3-0.4	5
0.4-0.5	2
0.5-0.6	1
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
0.6842	Remote Similarity	NPD8171	Phase 2
0.5849	Remote Similarity	NPD8170	Phase 2

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