NPASS Compound

Natural Product: NPC160426

Natural Product ID	NPC160426
Common Name ? The InCHIKey will be temporarily assigned as the "Common Name" if no IUPAC name or alternative short name is available.	JDUCPLUQVIJESW-AKPHSDTQSA-N
IUPAC Name	n.a.
Synonyms
Synthetic Gene Cluster	n.a.
ChEMBL Identifier	CHEMBL445733
PubChem CID	11528174
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 158167 0 0 0 0 0 0 0 0999 V2000 12.6239 0.1629 -2.0647 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7256 0.2579 -0.5670 C 0 0 2 0 0 0 0 0 0 0 0 0 12.1529 -0.9415 0.1547 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9751 -0.5696 1.0182 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0226 0.2781 0.2048 C 0 0 2 0 0 0 0 0 0 0 0 0 8.8318 0.6738 1.0689 C 0 0 1 0 0 0 0 0 0 0 0 0 9.1570 1.7520 2.0560 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8628 1.1101 0.0084 C 0 0 1 0 0 0 0 0 0 0 0 0 8.1802 0.0638 -1.0697 C 0 0 2 0 0 0 0 0 0 0 0 0 6.9922 -0.9105 -0.9358 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9251 0.0806 -0.7750 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5531 -0.3387 -0.4247 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9990 -1.4551 -1.2810 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6706 -1.8038 -0.6408 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7212 -0.6541 -0.5380 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7461 -0.7801 -1.6847 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4244 0.0898 -1.4624 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0254 1.4674 -1.0173 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4881 1.6784 -1.1765 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2992 0.6824 -0.3218 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1296 1.1456 1.1360 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7105 0.8731 -0.7602 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3241 2.1593 -0.3420 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5874 2.1514 0.4139 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4209 0.9261 0.3863 C 0 0 2 0 0 0 0 0 0 0 0 0 6.2686 0.1985 1.7122 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3406 -0.3110 -0.5020 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6086 -0.4492 -0.9691 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2224 -1.7275 -0.5011 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.5750 -1.8200 -1.2242 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.4133 -0.6557 -0.6521 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.6486 0.6046 -0.9653 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.3919 1.7973 -0.4822 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6823 2.9581 -0.7982 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3142 4.1042 -0.3871 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.5420 4.9377 0.5854 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.8207 6.4126 0.4779 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.2124 6.7423 0.0189 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.7179 5.7610 -1.0031 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.2502 6.5227 -2.2025 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2719 7.4091 -1.8301 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7142 4.9106 -1.4572 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0853 6.8237 1.1272 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8996 6.9744 -0.3928 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7528 4.5382 1.9169 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3926 0.5801 -0.3456 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6610 -0.6393 -1.2677 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.7199 -0.8478 -0.3843 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.7694 0.2299 -0.4901 C 0 0 1 0 0 0 0 0 0 0 0 0 -10.1760 -0.3012 -0.4957 C 0 0 2 0 0 0 0 0 0 0 0 0 -10.3379 -1.4479 0.4938 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.1745 -2.4095 0.3809 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.6620 -3.8246 0.2525 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4894 -4.1992 1.2958 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.3482 -2.0701 -0.6907 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.4677 -0.9215 1.7737 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.5448 -0.7780 -1.7619 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.6317 1.1049 0.5960 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1811 -3.0209 -0.9994 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4798 -2.8656 -0.6915 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2359 -3.5848 0.4765 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7647 -4.9689 0.4970 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9182 -5.9562 -0.2394 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5201 -5.8859 0.2818 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3002 -4.6922 1.1846 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2168 -4.5113 1.2686 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8038 -5.7046 1.7396 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8959 -3.5545 0.7372 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2656 -7.0284 1.0318 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9464 -5.7436 -1.6274 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8306 -5.3906 1.8468 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3771 -0.5047 -0.7560 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6172 1.4107 -0.3018 O 0 0 0 0 0 0 0 0 0 0 0 0 11.9826 1.4747 -0.0572 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5697 -0.1966 -2.5241 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7368 -0.4134 -2.3997 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4902 1.2138 -2.4523 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7978 0.4139 -0.3140 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9488 -1.3145 0.8523 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9468 -1.7861 -0.5249 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2725 -0.0825 1.9432 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4272 -1.5266 1.2341 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5226 -0.2937 1.5548 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3815 2.5741 2.0767 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2385 1.3087 3.0691 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1101 2.2708 1.8644 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1091 2.1231 -0.3142 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1892 0.5343 -2.0698 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1687 -1.6134 -0.1260 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9471 -1.4133 -1.9426 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9224 0.7489 -1.6623 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4183 -0.6625 0.6293 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9188 -1.1929 -2.3388 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6459 -2.3309 -1.1623 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8779 -2.2027 0.3626 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1888 -2.6109 -1.2318 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0847 -0.8771 0.3788 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4751 -1.8564 -1.7949 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2749 -0.4439 -2.6042 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9585 0.2037 -2.4461 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5036 2.2309 -1.5905 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2078 1.6628 0.0683 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8394 1.6618 -2.2290 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7001 2.7261 -0.8108 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0904 1.2461 1.6453 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4373 0.4481 1.6402 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6495 2.1425 1.1563 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6675 0.8694 -1.8937 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5436 2.6944 0.2811 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4405 2.8565 -1.2246 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4130 2.4401 1.4964 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2620 2.9940 0.0640 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9822 0.6615 2.4558 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4152 -0.8913 1.6181 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2683 0.4161 2.1421 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7020 -0.3095 -2.0703 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5061 -1.5723 0.5671 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4417 -1.6116 -2.3078 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5783 -0.8267 0.4205 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5653 0.6556 -2.0717 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5050 1.7736 0.6203 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4311 1.8428 -0.9016 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2675 3.7846 0.1131 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4482 4.7903 0.3664 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6732 6.8688 1.4967 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1785 7.7757 -0.3905 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5634 5.2075 -0.5486 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4077 7.1579 -2.5661 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5825 5.8177 -3.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0547 6.8505 -1.5965 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0075 6.6606 0.7687 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1286 6.3845 -0.4860 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1514 5.1095 2.4826 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3165 -0.9535 0.6313 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6430 0.8025 -1.4420 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9221 0.4665 -0.2126 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.2840 -1.9691 0.2582 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5729 -2.3122 1.3047 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8101 -4.5438 0.2448 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2202 -3.9915 -0.6917 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5824 -5.1671 1.3950 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7414 -1.6884 2.3706 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7573 -0.8873 -2.3479 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5328 0.5132 1.4047 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1922 -3.5942 -1.8085 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7185 -3.0598 1.3649 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8476 -5.0307 0.1739 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3325 -6.9896 -0.1072 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2291 -5.8949 -0.5653 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6172 -4.9505 2.1992 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5971 -4.3600 0.2463 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5114 -3.7139 1.9630 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3998 -6.1130 1.0594 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6472 -6.9906 1.9331 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8154 -6.0531 -2.0112 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0958 -6.3573 1.8068 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3680 2.3448 -0.6325 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2455 1.6212 0.9888 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 1 20 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 1 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 34 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 38 39 1 0 39 40 1 0 40 41 1 0 39 42 1 0 38 43 1 0 37 44 1 0 36 45 1 0 32 46 1 0 31 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 52 55 1 0 51 56 1 0 50 57 1 0 49 58 1 0 30 59 1 0 29 60 1 0 60 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 65 68 1 0 64 69 1 0 63 70 1 0 62 71 1 0 9 72 1 0 5 73 1 6 73 74 1 0 74 2 1 0 72 5 1 0 25 8 1 0 46 28 1 0 55 48 1 0 68 61 1 0 25 11 1 0 42 35 1 0 22 12 1 0 20 15 1 0 1 75 1 0 1 76 1 0 1 77 1 0 2 78 1 6 3 79 1 0 3 80 1 0 4 81 1 0 4 82 1 0 6 83 1 1 7 84 1 0 7 85 1 0 7 86 1 0 8 87 1 6 9 88 1 6 10 89 1 0 10 90 1 0 11 91 1 6 12 92 1 1 13 93 1 0 13 94 1 0 14 95 1 0 14 96 1 0 15 97 1 1 16 98 1 0 16 99 1 0 17100 1 6 18101 1 0 18102 1 0 19103 1 0 19104 1 0 21105 1 0 21106 1 0 21107 1 0 22108 1 6 23109 1 0 23110 1 0 24111 1 0 24112 1 0 26113 1 0 26114 1 0 26115 1 0 28116 1 6 29117 1 1 30118 1 6 31119 1 1 32120 1 6 33121 1 0 33122 1 0 35123 1 1 36124 1 6 37125 1 1 38126 1 6 39127 1 1 40128 1 0 40129 1 0 41130 1 0 43131 1 0 44132 1 0 45133 1 0 48134 1 1 49135 1 6 50136 1 1 51137 1 6 52138 1 1 53139 1 0 53140 1 0 54141 1 0 56142 1 0 57143 1 0 58144 1 0 59145 1 0 61146 1 1 62147 1 6 63148 1 6 64149 1 6 65150 1 1 66151 1 0 66152 1 0 67153 1 0 69154 1 0 70155 1 0 71156 1 0 74157 1 0 74158 1 0 M END

Standard InCHIKey	JDUCPLUQVIJESW-AKPHSDTQSA-N
Standard InCHI	InChI=1S/C51H84O23/c1-20-7-12-51(66-18-20)21(2)32-27(74-51)14-26-24-6-5-22-13-23(8-10-49(22,3)25(24)9-11-50(26,32)4)67-48-44(73-47-41(63)38(60)35(57)30(17-54)70-47)42(64)43(72-46-40(62)37(59)34(56)29(16-53)69-46)31(71-48)19-65-45-39(61)36(58)33(55)28(15-52)68-45/h20-48,52-64H,5-19H2,1-4H3/t20-,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+,50+,51-/m1/s1
SMILES	C[C@@H]1CC[C@@]2([C@@H](C)[C@H]3[C@H](C[C@H]4[C@@H]5CC[C@@H]6C[C@H](CC[C@]6(C)[C@H]5CC[C@]34C)O[C@H]3[C@@H]([C@H]([C@@H]([C@@H](CO[C@H]4[C@@H]([C@H]([C@@H]([C@@H](CO)O4)O)O)O)O3)O[C@H]3[C@@H]([C@H]([C@@H]([C@@H](CO)O3)O)O)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@@H](CO)O3)O)O)O)O2)OC1

Calculated Properties

Physi-Chem Properties

Molecular Weight:	1064.54	Volume:	1007.262 ? Van der Waals volume.
Dense:	1.057	LogP:	0.563 ? The logarithm of the n-octanol/water distribution coefficients.
logD7.4:	1.624 ? The logarithm of the n-octanol/water distribution coefficient at pH=7.4.	LogS:	-4.35 ? The logarithm of aqueous solubility value.
Rotatable Bonds:	12.0	Rigid Bonds:	54.0
TPSA:	355.29 ? Topological Polar Surface Area.	H-Bond Acceptor:	23.0
H-Bond Donor:	13.0	Rings:	10.0
Heavy Atoms:	23.0

MedChem Properties

QED Drug-Likeness Score:	0.087	GASA:	1.0 ? GASA represents the probability of being difficult to synthesize, ranging from 0 to 1.
Synthetic Accessibility Score:	7.175	Fsp³:	1.0
MCE-18:	261.333 ? 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:	0.654	Fluc inhibitor:	0.0 ? The fluc inhibitor value is the probability of being fLuc inhibitors, within the range of 0 to 1.
Blue fluorescence:	0.018 ? 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:	0.399	Promiscuous compounds:	0.03

ADMET Properties (ADMETlab3.0)

ADMET: Absorption

Caco-2 Permeability:	-6.659	MDCK Permeability:	-5.072
Pgp-inhibitor:	0.0	Pgp-substrate:	0.478
PAMPA:	0.977 ? 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):	0.829
20% Bioavailability (F20%):	0.148	30% Bioavailability (F30%):	1.0
50% Bioavailability (F50%):	0.999

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.018	MRP1:	0.002
Plasma Protein Binding (PPB):	47.016%	Volume Distribution (VD):	-0.42
Fu:	41.002% ? The fraction unbound in plasms.	OATP1B1 inhibitor:	1.0
OATP1B3 inhibitor:	1.0	BCRP inhibitor:	0.038
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:	0.974	CYP3A4-substrate:	0.801
CYP2B6-substrate:	0.0	CYP2C8-inhibitor:	0.532
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):

-0.444

Half-life (T1/2):

4.255

ADMET: Toxicity

hERG Blockers:	0.003	hERG Blockers (10um):	0.005
Human Hepatotoxicity (H-HT):	0.719	Drug-induced Liver Injury (DILI):	0.998
AMES Toxicity:	0.99	Rat Oral Acute Toxicity:	0.0
Maximum Recommended Daily Dose:	0.0	Skin Sensitization:	1.0
Carcinogencity:	0.043	Eye Corrosion:	0.0
Eye Irritation:	0.0	Respiratory Toxicity:	0.0
Drug-induced Neurotoxicity:	0.0	Ototoxicity:	1.0
Hematotoxicity:	0.176	Drug-induced Nephrotoxicity:	0.96
Genotoxicity:	0.006	RPMI-8226 Immunitoxicity:	0.3
A549 Cytotoxicity:	0.962	Hek293 Cytotoxicity:	0.883
BCF:	1.442 ? 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:	3.339 ? 48 hour Tetrahymena pyriformis IGC50. The unit of IGC50 is -log10[(mg/L)/(1000*MW)].
LC50DM:	4.442 ? 48 hour Daphnia magna LC50. The unit of LC50DM is -log10[(mg/L)/(1000*MW)].	LC50FM:	3.767 ? 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
NPO28933	Smilax medica	Species	Staphylinidae	Eukaryota	n.a.	n.a.	n.a.	PMID[16252913]
NPO28933	Smilax medica	Species	Staphylinidae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO28933	Smilax medica	Species	Staphylinidae	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

Activity Type	# Activity
MIC	3

Activity Type	# Activity
Organism	3

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
NPT554	Organism	Candida glabrata	Candida glabrata	MIC	=	12.5	ug.mL-1	PubChem BioAssay data set
NPT20	Organism	Candida albicans	Candida albicans	MIC	=	25.0	ug.mL-1	PubChem BioAssay data set
NPT186	Organism	Candida tropicalis	Candida tropicalis	MIC	=	50.0	ug.mL-1	PubChem BioAssay data set

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 NPC160426 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	27107
0.1-0.2	19491
0.2-0.3	2629
0.3-0.4	377
0.4-0.5	129
0.5-0.6	61
0.6-0.7	38
0.7-0.8	1
0.8-0.85	3
0.85-0.9	0
0.9-0.95	2
0.95-1	0

Similarity Score	Similarity Level	Natural Product ID
0.9333	High Similarity	NPC128572
0.9	High Similarity	NPC475643
0.8315	Intermediate Similarity	NPC211354
0.8315	Intermediate Similarity	NPC107188
0.8242	Intermediate Similarity	NPC6295
0.7955	Intermediate Similarity	NPC297348
0.7955	Intermediate Similarity	NPC249204
0.7955	Intermediate Similarity	NPC48339
0.7955	Intermediate Similarity	NPC141769
0.7955	Intermediate Similarity	NPC477547
0.7912	Intermediate Similarity	NPC19400
0.7609	Intermediate Similarity	NPC206003
0.7609	Intermediate Similarity	NPC473610
0.7582	Intermediate Similarity	NPC477451
0.7423	Intermediate Similarity	NPC475351
0.7368	Intermediate Similarity	NPC107962
0.7363	Intermediate Similarity	NPC325828
0.7129	Intermediate Similarity	NPC471464
0.7097	Intermediate Similarity	NPC234352
0.6939	Remote Similarity	NPC485595
0.6869	Remote Similarity	NPC195297
0.6827	Remote Similarity	NPC97700
0.6827	Remote Similarity	NPC30856
0.6771	Remote Similarity	NPC250393
0.6768	Remote Similarity	NPC125324
0.6735	Remote Similarity	NPC264101
0.6636	Remote Similarity	NPC475625
0.6635	Remote Similarity	NPC51172
0.6635	Remote Similarity	NPC49032
0.6632	Remote Similarity	NPC177834
0.6571	Remote Similarity	NPC480555
0.6571	Remote Similarity	NPC150372
0.6562	Remote Similarity	NPC294686
0.6509	Remote Similarity	NPC184617
0.6396	Remote Similarity	NPC132080
0.6296	Remote Similarity	NPC475319
0.6286	Remote Similarity	NPC470433
0.6286	Remote Similarity	NPC46190
0.6286	Remote Similarity	NPC171073
0.6263	Remote Similarity	NPC222731
0.625	Remote Similarity	NPC485594
0.6226	Remote Similarity	NPC92890
0.619	Remote Similarity	NPC473601
0.6182	Remote Similarity	NPC475333
0.6182	Remote Similarity	NPC224098
0.6182	Remote Similarity	NPC116756
0.6182	Remote Similarity	NPC208383
0.6126	Remote Similarity	NPC194207
0.6126	Remote Similarity	NPC232037
0.6126	Remote Similarity	NPC22779
0.6106	Remote Similarity	NPC480553
0.6071	Remote Similarity	NPC470864
0.6038	Remote Similarity	NPC202898
0.6018	Remote Similarity	NPC83137
0.6	Remote Similarity	NPC113044
0.6	Remote Similarity	NPC283829
0.6	Remote Similarity	NPC161676
0.5946	Remote Similarity	NPC269297
0.5946	Remote Similarity	NPC222202
0.5929	Remote Similarity	NPC480554
0.59	Remote Similarity	NPC291203
0.59	Remote Similarity	NPC217205
0.5876	Remote Similarity	NPC24960
0.5872	Remote Similarity	NPC300557
0.5862	Remote Similarity	NPC232054
0.5859	Remote Similarity	NPC181845
0.5856	Remote Similarity	NPC115165
0.5847	Remote Similarity	NPC480556
0.5826	Remote Similarity	NPC233433
0.5825	Remote Similarity	NPC54619
0.5812	Remote Similarity	NPC470866
0.5784	Remote Similarity	NPC474399
0.578	Remote Similarity	NPC248746
0.578	Remote Similarity	NPC477809
0.5727	Remote Similarity	NPC274200
0.5688	Remote Similarity	NPC602423
0.5652	Remote Similarity	NPC108072
0.5607	Remote Similarity	NPC141433
0.5586	Remote Similarity	NPC42171
0.5577	Remote Similarity	NPC128123
0.5567	Remote Similarity	NPC277715
0.5566	Remote Similarity	NPC215408
0.5537	Remote Similarity	NPC224314
0.5536	Remote Similarity	NPC151134
0.5492	Remote Similarity	NPC220836
0.5492	Remote Similarity	NPC477808
0.5478	Remote Similarity	NPC32361
0.5478	Remote Similarity	NPC309278
0.5455	Remote Similarity	NPC481189
0.537	Remote Similarity	NPC470432
0.537	Remote Similarity	NPC230507
0.5345	Remote Similarity	NPC473518
0.5344	Remote Similarity	NPC329807
0.5339	Remote Similarity	NPC476112
0.5339	Remote Similarity	NPC307534
0.531	Remote Similarity	NPC6806
0.53	Remote Similarity	NPC473774
0.53	Remote Similarity	NPC481419
0.53	Remote Similarity	NPC481417
0.5299	Remote Similarity	NPC232611
0.5273	Remote Similarity	NPC14704
0.5271	Remote Similarity	NPC481190
0.5246	Remote Similarity	NPC94086
0.5246	Remote Similarity	NPC473817
0.5234	Remote Similarity	NPC306131
0.5234	Remote Similarity	NPC200802
0.5214	Remote Similarity	NPC13193
0.521	Remote Similarity	NPC470862
0.5185	Remote Similarity	NPC329727
0.5167	Remote Similarity	NPC477811
0.514	Remote Similarity	NPC121453
0.5128	Remote Similarity	NPC475550
0.5124	Remote Similarity	NPC31896
0.5115	Remote Similarity	NPC330026
0.5086	Remote Similarity	NPC98018
0.5086	Remote Similarity	NPC284104
0.5086	Remote Similarity	NPC103616
0.5045	Remote Similarity	NPC70204

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC160426 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.5 or Top200).

range	Tanimoto Coefficient
0-0.1	7768
0.1-0.2	1304
0.2-0.3	68
0.3-0.4	5
0.4-0.5	3
0.5-0.6	0
0.6-0.7	1
0.7-0.8	1
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
0.7363	Intermediate Similarity	NPD8171	Phase 2
0.6275	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