NPASS Compound

Natural Product: NPC536075

Natural Product ID	NPC536075
Common Name ? The InCHIKey will be temporarily assigned as the "Common Name" if no IUPAC name or alternative short name is available.	Solaradixine
IUPAC Name	(2~{S},3~{R},4~{R},5~{R},6~{S})-2-[(2~{R},3~{R},4~{S},5~{S},6~{R})-4-[(2~{S},3~{R},4~{S},5~{S},6~{R})-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-2-[(5'~{R},6~{R},7~{S},9~{S},13~{R},16~{S})-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icos-18-ene-6,2'-piperidine]-16-yl]oxy-tetrahydropyran-3-yl]oxy-6-methyl-tetrahydropyran-3,4,5-triol
Synonyms
Synthetic Gene Cluster	n.a.
ChEMBL Identifier	n.a.
PubChem CID	n.a.
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 156165 0 0 0 0 0 0 0 0999 V2000 13.8328 1.2504 2.0688 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5443 1.1804 1.2845 C 0 0 2 0 0 0 0 0 0 0 0 0 11.4978 2.0387 1.9110 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1662 1.9630 1.2248 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7857 0.6094 0.7520 C 0 0 1 0 0 0 0 0 0 0 0 0 10.8543 -0.2544 0.4166 N 0 0 0 0 0 0 0 0 0 0 0 0 11.9980 -0.2331 1.2350 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9791 -0.0111 1.6796 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8457 -0.4903 1.0618 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7560 0.5609 1.2674 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0236 0.6973 -0.0420 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5493 0.5780 0.0855 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0762 -0.0827 1.3555 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6243 -0.3502 1.3052 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8823 -0.3355 0.2053 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4209 -0.6136 0.2308 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0093 -1.6927 -0.7316 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0535 -1.2245 -1.5441 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1913 -2.0083 -1.3832 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6586 -2.6000 -2.5206 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9499 -1.7027 -3.5374 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7218 -1.4740 -4.4031 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2623 -2.6380 -4.9953 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4568 -0.3965 -3.0713 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4990 0.6124 -3.0441 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1214 -0.4653 -1.6660 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.4023 0.8736 -1.4076 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7304 1.1524 -1.6390 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.8147 1.6369 -3.0091 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0745 1.3002 -3.5127 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.2447 2.0052 -4.8299 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2115 1.5526 -5.6718 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.1489 1.8238 -2.5634 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.7044 0.7149 -1.9252 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.5390 2.7523 -1.5670 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.7429 3.6509 -2.3272 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4815 1.9788 -0.7318 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.0884 1.2859 0.2850 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1936 1.8635 1.4993 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.4397 1.2544 2.5440 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4671 2.1873 3.5774 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.5443 1.7929 4.6799 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6517 2.8032 5.6753 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.8450 2.3768 4.1736 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.7904 3.4757 5.0236 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.8586 2.6988 3.0865 C 0 0 2 0 0 0 0 0 0 0 0 0 -10.1442 2.4615 3.5745 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.6216 1.7309 1.9523 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.4644 2.0142 0.8884 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2962 -1.1414 -0.7009 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.0115 -2.0812 0.0898 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5995 -2.0506 1.3943 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0904 -3.3417 1.6726 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1406 -4.2263 1.3408 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6240 -5.5845 0.9884 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0884 -4.2465 2.5162 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.4139 -4.4280 2.1437 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9330 -2.9838 3.2952 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.8610 -3.0543 4.1969 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6852 -1.7735 2.3976 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.2711 -0.7617 3.3003 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1386 -2.0589 -1.6565 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7731 -0.7886 -2.1612 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4958 -0.0338 -1.0982 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1851 1.4570 -1.3535 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9839 -0.1456 -1.1456 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5258 -1.5334 -1.1953 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0086 -1.6050 -1.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6790 -0.2474 -1.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.7176 0.2224 -2.4282 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0735 -0.4191 -0.4343 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9333 0.7956 -0.5174 C 0 0 2 0 0 0 0 0 0 0 0 0 9.8540 0.8635 -1.6792 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8429 0.5669 2.9296 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9918 2.3078 2.3616 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6510 0.9987 1.3660 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6812 1.5021 0.2320 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4247 1.8609 3.0158 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8689 3.1037 1.8196 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4133 2.4029 1.9108 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2162 2.6945 0.3629 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6661 -1.0441 -0.1790 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7717 -0.6236 2.2517 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7771 -0.8685 0.8164 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5324 -1.4804 1.4067 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1949 1.5248 1.6043 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1476 0.1851 2.1027 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2675 1.7337 -0.4245 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0826 1.5898 0.0545 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5847 -1.0199 1.5960 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1971 0.6959 2.1685 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1133 -0.5742 2.2325 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0960 -0.8444 1.2770 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1543 0.3288 -0.0152 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3484 -2.6025 -0.1641 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9287 -2.8019 -0.6556 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6841 -2.2273 -4.2137 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0928 -0.8051 -5.2371 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9564 -0.8856 -3.8820 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2874 -2.5683 -5.1471 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2695 -0.0637 -3.7442 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8512 1.4011 -2.5302 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0723 -1.0184 -1.8773 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2454 0.1477 -1.7945 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2177 0.2244 -3.6761 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1925 1.6778 -5.2786 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1776 3.1137 -4.7294 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9392 0.6304 -5.4872 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9364 2.2804 -3.1796 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4795 0.3826 -2.4756 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1882 3.3795 -0.9822 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4600 4.4126 -1.7359 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9226 2.8232 -0.2794 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9013 2.9312 1.5449 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0832 3.1497 3.1591 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8593 0.8664 5.2233 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4723 1.7598 4.3884 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2660 3.6386 5.3391 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1747 1.5066 4.7333 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7499 3.7827 5.1282 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7178 3.7179 2.7077 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1472 1.4978 3.8581 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7982 0.6727 2.2818 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9752 1.2148 0.5872 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7058 -0.5342 0.0012 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7673 -1.3418 1.5841 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7345 -3.7888 0.4918 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3527 -6.0079 0.2356 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6045 -6.2233 1.8884 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6286 -5.4806 0.5195 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7348 -5.0832 3.1760 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9563 -3.9499 2.8229 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8289 -2.7565 3.8960 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2023 -3.7375 3.9741 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6369 -1.5312 1.9021 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3608 -1.0128 3.5936 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8551 -2.6576 -1.0362 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7726 -2.6662 -2.5164 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4117 -1.0443 -3.0335 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9264 -0.1806 -2.5989 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3294 1.5726 -2.0615 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0438 1.9797 -1.8010 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8977 1.9853 -0.4418 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3046 0.4874 -2.0090 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2438 -2.0198 -2.1504 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0642 -2.1173 -0.3738 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2901 -2.1940 -0.0868 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4730 -2.1753 -1.8480 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1710 -0.4788 -3.1271 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4879 1.2746 -2.5824 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7854 0.0802 -2.7768 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5844 -1.3202 -0.8218 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3291 1.7033 -0.4049 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5560 1.6505 -2.4356 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0871 -0.1048 -2.1440 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8477 1.2561 -1.3046 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 5 8 1 1 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 2 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 21 22 1 0 22 23 1 0 21 24 1 0 24 25 1 0 24 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 30 33 1 0 33 34 1 0 33 35 1 0 35 36 1 0 35 37 1 0 37 38 1 0 38 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 42 43 1 0 41 44 1 0 44 45 1 0 44 46 1 0 46 47 1 0 46 48 1 0 48 49 1 0 26 50 1 0 50 51 1 0 51 52 1 0 52 53 1 0 53 54 1 0 54 55 1 0 54 56 1 0 56 57 1 0 56 58 1 0 58 59 1 0 58 60 1 0 60 61 1 0 17 62 1 0 62 63 1 0 63 64 1 0 64 65 1 6 64 66 1 0 66 67 1 0 67 68 1 0 68 69 1 0 69 70 1 6 69 71 1 0 71 72 1 0 72 73 1 0 7 2 1 0 71 9 1 0 72 5 1 0 69 11 1 0 66 12 1 0 64 15 1 0 50 19 1 0 60 52 1 0 37 28 1 0 48 39 1 0 1 74 1 0 1 75 1 0 1 76 1 0 2 77 1 6 3 78 1 0 3 79 1 0 4 80 1 0 4 81 1 0 6 82 1 0 7 83 1 0 7 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 16 93 1 0 16 94 1 0 17 95 1 1 19 96 1 1 21 97 1 6 22 98 1 0 22 99 1 0 23100 1 0 24101 1 6 25102 1 0 26103 1 6 28104 1 6 30105 1 6 31106 1 0 31107 1 0 32108 1 0 33109 1 6 34110 1 0 35111 1 1 36112 1 0 37113 1 1 39114 1 6 41115 1 6 42116 1 0 42117 1 0 43118 1 0 44119 1 1 45120 1 0 46121 1 6 47122 1 0 48123 1 1 49124 1 0 50125 1 1 52126 1 6 54127 1 6 55128 1 0 55129 1 0 55130 1 0 56131 1 1 57132 1 0 58133 1 1 59134 1 0 60135 1 6 61136 1 0 62137 1 0 62138 1 0 63139 1 0 63140 1 0 65141 1 0 65142 1 0 65143 1 0 66144 1 0 67145 1 0 67146 1 0 68147 1 0 68148 1 0 70149 1 0 70150 1 0 70151 1 0 71152 1 0 72153 1 1 73154 1 0 73155 1 0 73156 1 0 M END

Standard InCHIKey	GIHGNUCHPKDXJW-FGSZFCSWSA-N
Standard InCHI	InChI=1S/C51H83NO21/c1-20-8-13-51(52-16-20)21(2)32-28(73-51)15-27-25-7-6-23-14-24(9-11-49(23,4)26(25)10-12-50(27,32)5)66-48-44(72-45-40(63)37(60)33(56)22(3)65-45)42(36(59)31(19-55)69-48)70-47-43(39(62)35(58)30(18-54)68-47)71-46-41(64)38(61)34(57)29(17-53)67-46/h6,20-22,24-48,52-64H,7-19H2,1-5H3/t20-,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]1CC[C@@]2(NC1)OC1CC3C4CC=C5C[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)CC[C@]5(C)C4CC[C@]3(C)C1[C@@H]2C

Calculated Properties

Physi-Chem Properties

Molecular Weight:	1045.55	Volume:	998.042 ? Van der Waals volume.
Dense:	1.048	LogP:	0.297 ? The logarithm of the n-octanol/water distribution coefficients.
logD7.4:	1.257 ? The logarithm of the n-octanol/water distribution coefficient at pH=7.4.	LogS:	-3.672 ? The logarithm of aqueous solubility value.
Rotatable Bonds:	11.0	Rigid Bonds:	54.0
TPSA:	337.86 ? Topological Polar Surface Area.	H-Bond Acceptor:	22.0
H-Bond Donor:	13.0	Rings:	10.0
Heavy Atoms:	22.0

MedChem Properties

QED Drug-Likeness Score:	0.096	GASA:	1.0 ? GASA represents the probability of being difficult to synthesize, ranging from 0 to 1.
Synthetic Accessibility Score:	7.231	Fsp³:	0.961
MCE-18:	259.76 ? 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:	0.613	Fluc inhibitor:	0.0 ? The fluc inhibitor value is the probability of being fLuc inhibitors, within the range of 0 to 1.
Blue fluorescence:	0.004 ? The blue fluorescence value is the probability of being blue fluorescence, within the range of 0 to 1	Green fluorescence:	0.062 ? The green fluorescence value is the probability of being green fluorescence, within the range of 0 to 1
Reactive compounds:	0.025	Promiscuous compounds:	0.005

ADMET Properties (ADMETlab3.0)

ADMET: Absorption

Caco-2 Permeability:	-6.49	MDCK Permeability:	-5.188
Pgp-inhibitor:	0.0	Pgp-substrate:	0.737
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):	0.0
20% Bioavailability (F20%):	0.031	30% Bioavailability (F30%):	0.932
50% Bioavailability (F50%):	0.999

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.048	MRP1:	0.608
Plasma Protein Binding (PPB):	54.094%	Volume Distribution (VD):	-0.391
Fu:	34.582% ? The fraction unbound in plasms.	OATP1B1 inhibitor:	1.0
OATP1B3 inhibitor:	0.999	BCRP inhibitor:	0.0
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:	0.002	CYP3A4-substrate:	0.0
CYP2B6-substrate:	0.0	CYP2C8-inhibitor:	0.002
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):

-0.188

Half-life (T1/2):

3.273

ADMET: Toxicity

hERG Blockers:	0.008	hERG Blockers (10um):	0.011
Human Hepatotoxicity (H-HT):	0.624	Drug-induced Liver Injury (DILI):	0.924
AMES Toxicity:	0.989	Rat Oral Acute Toxicity:	0.001
Maximum Recommended Daily Dose:	0.002	Skin Sensitization:	1.0
Carcinogencity:	0.023	Eye Corrosion:	0.0
Eye Irritation:	0.0	Respiratory Toxicity:	0.0
Drug-induced Neurotoxicity:	0.0	Ototoxicity:	1.0
Hematotoxicity:	0.224	Drug-induced Nephrotoxicity:	0.821
Genotoxicity:	0.012	RPMI-8226 Immunitoxicity:	0.4
A549 Cytotoxicity:	0.986	Hek293 Cytotoxicity:	0.868
BCF:	1.424 ? 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:	3.401 ? 48 hour Tetrahymena pyriformis IGC50. The unit of IGC50 is -log10[(mg/L)/(1000*MW)].
LC50DM:	4.581 ? 48 hour Daphnia magna LC50. The unit of LC50DM is -log10[(mg/L)/(1000*MW)].	LC50FM:	3.742 ? 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
NPO14085	Solanum laciniatum	Species	Solanaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO14085	Solanum laciniatum	Species	Solanaceae	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 NPC536075 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	25873
0.1-0.2	20799
0.2-0.3	2332
0.3-0.4	687
0.4-0.5	95
0.5-0.6	52
0.6-0.7	12
0.7-0.8	1
0.8-0.85	0
0.85-0.9	0
0.9-0.95	2
0.95-1	0

Similarity Score	Similarity Level	Natural Product ID
0.9271	High Similarity	NPC150057
0.9271	High Similarity	NPC147753
0.7941	Intermediate Similarity	NPC122819
0.7353	Intermediate Similarity	NPC15249
0.7353	Intermediate Similarity	NPC25455
0.7168	Intermediate Similarity	NPC287885
0.6607	Remote Similarity	NPC102016
0.6607	Remote Similarity	NPC95051
0.6429	Remote Similarity	NPC300557
0.6325	Remote Similarity	NPC218571
0.6325	Remote Similarity	NPC487615
0.6306	Remote Similarity	NPC98696
0.625	Remote Similarity	NPC602423
0.6154	Remote Similarity	NPC309278
0.6126	Remote Similarity	NPC305423
0.6126	Remote Similarity	NPC113044
0.6126	Remote Similarity	NPC283829
0.6126	Remote Similarity	NPC161676
0.5946	Remote Similarity	NPC94272
0.5763	Remote Similarity	NPC73243
0.5763	Remote Similarity	NPC244086
0.5763	Remote Similarity	NPC84956
0.5726	Remote Similarity	NPC48886
0.5726	Remote Similarity	NPC94881
0.5691	Remote Similarity	NPC480553
0.5678	Remote Similarity	NPC480555
0.5678	Remote Similarity	NPC150372
0.5667	Remote Similarity	NPC247037
0.5641	Remote Similarity	NPC477809
0.5546	Remote Similarity	NPC475182
0.5545	Remote Similarity	NPC485606
0.5528	Remote Similarity	NPC249265
0.5528	Remote Similarity	NPC480554
0.5487	Remote Similarity	NPC600456
0.5484	Remote Similarity	NPC23808
0.5484	Remote Similarity	NPC87998
0.5447	Remote Similarity	NPC194207
0.5447	Remote Similarity	NPC22779
0.544	Remote Similarity	NPC477811
0.5431	Remote Similarity	NPC470748
0.5431	Remote Similarity	NPC600116
0.5424	Remote Similarity	NPC470433
0.5424	Remote Similarity	NPC46190
0.5424	Remote Similarity	NPC171073
0.5385	Remote Similarity	NPC477808
0.5378	Remote Similarity	NPC248746
0.5366	Remote Similarity	NPC13193
0.5347	Remote Similarity	NPC147835
0.5347	Remote Similarity	NPC253645
0.5347	Remote Similarity	NPC85001
0.5347	Remote Similarity	NPC95920
0.5339	Remote Similarity	NPC486388
0.5333	Remote Similarity	NPC42171
0.5299	Remote Similarity	NPC14704
0.5259	Remote Similarity	NPC306991
0.5234	Remote Similarity	NPC232054
0.5231	Remote Similarity	NPC480556
0.5229	Remote Similarity	NPC296686
0.521	Remote Similarity	NPC40440
0.5207	Remote Similarity	NPC6806
0.5182	Remote Similarity	NPC165439
0.5172	Remote Similarity	NPC295980
0.5161	Remote Similarity	NPC269297
0.5161	Remote Similarity	NPC222202
0.5156	Remote Similarity	NPC308140
0.512	Remote Similarity	NPC475333
0.512	Remote Similarity	NPC224098
0.512	Remote Similarity	NPC208383
0.5085	Remote Similarity	NPC141433
0.504	Remote Similarity	NPC486386

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC536075 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.5 or Top200).

range	Tanimoto Coefficient
0-0.1	7761
0.1-0.2	1328
0.2-0.3	55
0.3-0.4	4
0.4-0.5	0
0.5-0.6	0
0.6-0.7	0
0.7-0.8	1
0.8-0.85	0
0.85-0.9	0
0.9-0.95	1
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.9271	High Similarity	NPD8450	Suspended
0.7941	Intermediate 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