NPASS Compound

Natural Product: NPC242770

Natural Product ID	NPC242770
Common Name ? The InCHIKey will be temporarily assigned as the "Common Name" if no IUPAC name or alternative short name is available.	HVSIYDVSJUTGKS-FBSOTZSBSA-N
IUPAC Name	n.a.
Synonyms
Synthetic Gene Cluster	n.a.
ChEMBL Identifier	n.a.
PubChem CID	101408121
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 14.8909 1.7674 0.4567 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7281 1.2707 -0.3510 C 0 0 2 0 0 0 0 0 0 0 0 0 12.4661 1.8331 0.2658 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7705 0.7086 0.9737 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3669 -0.4077 -0.0001 C 0 0 2 0 0 0 0 0 0 0 0 0 10.3177 0.1230 -0.9479 C 0 0 1 0 0 0 0 0 0 0 0 0 10.8695 0.3535 -2.3339 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3562 -1.0553 -1.0470 C 0 0 1 0 0 0 0 0 0 0 0 0 9.5685 -1.6972 0.3129 C 0 0 2 0 0 0 0 0 0 0 0 0 8.4318 -1.0319 1.1146 C 0 0 1 0 0 0 0 0 0 0 0 0 7.3536 -1.2399 0.1388 C 0 0 1 0 0 0 0 0 0 0 0 0 6.0212 -0.6467 0.3578 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4634 -0.8778 1.7425 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1105 -0.1507 1.7472 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2123 -0.6984 0.6699 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8799 -0.0411 0.7766 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9447 -0.8650 -0.1235 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4507 -0.7437 -1.5142 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8645 -1.2049 -1.7057 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8325 -0.6003 -0.7065 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9451 0.8578 -1.0636 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1228 -1.3393 -0.6420 C 0 0 1 0 0 0 0 0 0 0 0 0 5.7573 -1.6921 -1.9239 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1188 -1.2141 -2.2412 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9141 -0.6231 -1.1241 C 0 0 2 0 0 0 0 0 0 0 0 0 7.7820 0.8710 -1.1846 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3029 -0.3102 -0.0254 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2826 -1.1764 0.4460 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7283 -0.8517 1.8368 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1294 -1.4195 1.9712 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.9587 -0.5766 0.9971 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3942 -0.7473 -0.3682 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1748 0.5550 -1.0902 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2034 1.3213 -0.5135 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2808 -1.5063 -0.3690 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3037 -0.8390 1.1294 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0713 0.2246 1.5913 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.1619 0.5008 0.6251 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.4309 -0.2880 0.8998 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.8841 -0.1104 2.3586 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.7385 0.3784 3.2102 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.0555 0.0435 4.6541 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0440 0.5442 5.4554 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5347 -0.1874 2.8446 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.8687 0.8723 2.3541 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.2637 -1.6607 0.7397 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.1704 -2.2280 -0.1486 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.4108 -2.7386 -1.3359 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.2255 -3.6333 -2.2461 C 0 0 2 0 0 0 0 0 0 0 0 0 -10.0546 -4.5566 -1.3959 C 0 0 1 0 0 0 0 0 0 0 0 0 -10.8864 -3.6406 -0.4849 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9877 -3.1632 0.4623 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.8871 -5.3518 -2.1725 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.3320 -4.3038 -3.0783 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.0412 -1.6058 -2.1017 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.4319 1.8351 0.3784 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2084 2.2221 -0.9330 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.5418 2.5462 -1.5308 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.4218 3.7789 -2.3931 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.8853 4.9467 -1.5724 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.6700 4.4778 -0.7860 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.0123 4.5739 0.6777 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3697 5.9150 0.9863 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3038 3.2128 -1.1132 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.4665 5.9209 -2.4656 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.6772 4.1288 -2.8858 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.0266 1.5090 -2.3379 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5248 -1.2564 3.2782 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8765 -1.3811 2.8101 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2009 -1.7985 2.2571 O 0 0 0 0 0 0 0 0 0 0 0 0 10.8032 -1.3938 0.7610 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5015 -0.7876 -0.6852 O 0 0 0 0 0 0 0 0 0 0 0 0 13.6596 -0.2332 -0.2036 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8577 1.5607 -0.0248 H 0 0 0 0 0 0 0 0 0 0 0 0 14.8268 1.4028 1.4963 H 0 0 0 0 0 0 0 0 0 0 0 0 14.7912 2.8858 0.5208 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8541 1.5963 -1.4035 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7918 2.2854 -0.4801 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6923 2.6052 1.0172 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3141 0.3344 1.8401 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7979 1.1100 1.3663 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8796 1.0055 -0.4866 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9807 1.4099 -2.5893 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8374 -0.2143 -2.3963 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2188 -0.1060 -3.1068 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6735 -1.6991 -1.8725 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3253 -2.7639 0.2524 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6555 0.0161 1.3325 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2523 -2.3275 -0.0661 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0745 0.4516 0.2292 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3324 -1.9520 1.8931 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0802 -0.3748 2.5132 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6475 -0.3610 2.7137 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2940 0.9268 1.6665 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0834 -1.7840 0.8770 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8386 0.9927 0.4377 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5292 -0.1705 1.8247 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9819 -1.9340 0.1777 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2835 0.3027 -1.8506 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8078 -1.3690 -2.1701 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9231 -2.2967 -1.7671 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1458 -0.7921 -2.7219 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4588 0.9140 -2.0443 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9436 1.3164 -1.2438 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4276 1.4828 -0.3114 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8439 -2.3171 -0.1263 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0750 -1.3628 -2.7644 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7597 -2.8165 -2.0783 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0909 -0.4561 -3.0787 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7724 -2.0325 -2.6751 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7955 1.1153 -1.6660 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5178 1.2148 -1.9739 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9022 1.3890 -0.2319 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6767 -2.1608 0.5972 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8282 0.2465 1.9553 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0735 -2.4807 1.6389 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7924 0.4793 1.3075 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1419 -1.3790 -1.0082 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1507 1.1149 -1.2132 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8513 0.3610 -2.1483 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0803 2.1927 -0.9202 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4391 1.1226 1.7470 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8112 0.1059 -0.3786 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2565 0.0971 0.2503 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3374 -1.0350 2.7358 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6602 1.4815 3.1399 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1820 -1.0528 4.8025 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0096 0.5154 4.9486 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5202 1.2632 5.0269 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6854 0.5925 2.8356 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8253 -1.3971 -0.5178 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4678 -3.2373 -1.0344 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9229 -3.0011 -2.8505 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3805 -5.1169 -0.7386 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.7381 -4.1902 -0.0535 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.2153 -2.7540 -1.0913 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4930 -4.7028 -2.6573 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7985 -5.0799 -3.4746 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1421 -1.7304 -2.4854 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8358 1.3474 -1.5457 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2734 2.7990 -0.7304 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7828 3.5601 -3.2594 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6792 5.3702 -0.9426 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8357 5.2257 -0.9495 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9638 4.0149 0.8382 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2011 4.2142 1.3311 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3248 6.0758 0.9323 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6139 6.3498 -2.2000 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9046 3.5580 -3.6637 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9890 1.4174 -2.1330 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0741 -2.0346 3.5430 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2100 -1.9318 2.3369 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9360 -1.6864 2.8908 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5025 -0.6476 -0.8152 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8911 -0.4923 0.8497 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 6 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 32 35 1 0 31 36 1 0 36 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 40 45 1 0 39 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 50 53 1 0 49 54 1 0 48 55 1 0 38 56 1 0 56 57 1 0 57 58 1 0 58 59 1 0 59 60 1 0 60 61 1 0 61 62 1 0 62 63 1 0 61 64 1 0 60 65 1 0 59 66 1 0 58 67 1 0 30 68 1 0 29 69 1 0 10 70 1 0 9 71 1 0 5 72 1 6 72 73 1 0 73 2 1 0 71 5 1 0 25 8 1 0 35 28 1 0 44 37 1 0 52 47 1 0 64 57 1 0 25 11 1 0 22 12 1 0 20 15 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 1 7 83 1 0 7 84 1 0 7 85 1 0 8 86 1 6 9 87 1 6 10 88 1 1 11 89 1 6 12 90 1 6 13 91 1 0 13 92 1 0 14 93 1 0 14 94 1 0 15 95 1 1 16 96 1 0 16 97 1 0 17 98 1 1 18 99 1 0 18100 1 0 19101 1 0 19102 1 0 21103 1 0 21104 1 0 21105 1 0 22106 1 1 23107 1 0 23108 1 0 24109 1 0 24110 1 0 26111 1 0 26112 1 0 26113 1 0 28114 1 1 29115 1 6 30116 1 6 31117 1 1 32118 1 6 33119 1 0 33120 1 0 34121 1 0 37122 1 1 38123 1 6 39124 1 6 40125 1 1 41126 1 1 42127 1 0 42128 1 0 43129 1 0 45130 1 0 47131 1 6 48132 1 1 49133 1 6 50134 1 1 51135 1 0 51136 1 0 53137 1 0 54138 1 0 55139 1 0 57140 1 6 58141 1 1 59142 1 6 60143 1 1 61144 1 1 62145 1 0 62146 1 0 63147 1 0 65148 1 0 66149 1 0 67150 1 0 68151 1 0 69152 1 0 70153 1 0 73154 1 0 73155 1 0 M END

Standard InCHIKey	HVSIYDVSJUTGKS-FBSOTZSBSA-N
Standard InCHI	InChI=1S/C50H82O23/c1-19-7-12-50(65-17-19)20(2)29-41(73-50)34(58)30-23-6-5-21-13-22(8-10-48(21,3)24(23)9-11-49(29,30)4)66-45-39(63)36(60)40(28(16-53)69-45)70-47-43(72-46-38(62)35(59)32(56)26(14-51)67-46)42(33(57)27(15-52)68-47)71-44-37(61)31(55)25(54)18-64-44/h19-47,51-63H,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-,50-/m1/s1
SMILES	C[C@@H]1CC[C@@]2([C@@H](C)[C@H]3[C@H]([C@@H]([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)O3)O[C@H]3[C@@H]([C@H]([C@@H]([C@@H](CO)O3)O)O[C@H]3[C@@H]([C@H]([C@@H](CO3)O)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@@H](CO)O3)O)O)O)O)O)O)O2)OC1

Calculated Properties

Physi-Chem Properties

Molecular Weight:	1050.52	Volume:	989.966 ? Van der Waals volume.
Dense:	1.061	LogP:	0.621 ? The logarithm of the n-octanol/water distribution coefficients.
logD7.4:	1.537 ? The logarithm of the n-octanol/water distribution coefficient at pH=7.4.	LogS:	-3.846 ? The logarithm of aqueous solubility value.
Rotatable Bonds:	11.0	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:	0.09	GASA:	1.0 ? GASA represents the probability of being difficult to synthesize, ranging from 0 to 1.
Synthetic Accessibility Score:	7.256	Fsp³:	1.0
MCE-18:	262.48 ? 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:	0.691	Fluc inhibitor:	0.0 ? The fluc inhibitor value is the probability of being fLuc inhibitors, within the range of 0 to 1.
Blue fluorescence:	0.008 ? 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:	0.348	Promiscuous compounds:	0.027

ADMET Properties (ADMETlab3.0)

ADMET: Absorption

Caco-2 Permeability:	-6.618	MDCK Permeability:	-5.037
Pgp-inhibitor:	0.0	Pgp-substrate:	0.805
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):	0.549
20% Bioavailability (F20%):	0.112	30% Bioavailability (F30%):	0.999
50% Bioavailability (F50%):	1.0

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.013	MRP1:	0.002
Plasma Protein Binding (PPB):	34.43%	Volume Distribution (VD):	-0.445
Fu:	48.066% ? The fraction unbound in plasms.	OATP1B1 inhibitor:	1.0
OATP1B3 inhibitor:	1.0	BCRP inhibitor:	0.105
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:	0.881	CYP3A4-substrate:	1.0
CYP2B6-substrate:	0.0	CYP2C8-inhibitor:	0.107
HLM stability:	0.015 ? 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):

-0.349

Half-life (T1/2):

3.769

ADMET: Toxicity

hERG Blockers:	0.004	hERG Blockers (10um):	0.007
Human Hepatotoxicity (H-HT):	0.732	Drug-induced Liver Injury (DILI):	0.997
AMES Toxicity:	0.971	Rat Oral Acute Toxicity:	0.0
Maximum Recommended Daily Dose:	0.001	Skin Sensitization:	1.0
Carcinogencity:	0.058	Eye Corrosion:	0.0
Eye Irritation:	0.0	Respiratory Toxicity:	0.0
Drug-induced Neurotoxicity:	0.0	Ototoxicity:	1.0
Hematotoxicity:	0.419	Drug-induced Nephrotoxicity:	0.977
Genotoxicity:	0.004	RPMI-8226 Immunitoxicity:	0.284
A549 Cytotoxicity:	0.937	Hek293 Cytotoxicity:	0.884
BCF:	1.293 ? 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:	3.308 ? 48 hour Tetrahymena pyriformis IGC50. The unit of IGC50 is -log10[(mg/L)/(1000*MW)].
LC50DM:	4.411 ? 48 hour Daphnia magna LC50. The unit of LC50DM is -log10[(mg/L)/(1000*MW)].	LC50FM:	3.604 ? 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
NPO2211	Solanum nigrum	Species	Solanaceae	Eukaryota	Whole plant	n.a.	steroidal saponins	PMID[16933867]
NPO2211	Solanum nigrum	Species	Solanaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO2211	Solanum nigrum	Species	Solanaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO2211	Solanum nigrum	Species	Solanaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO2211	Solanum nigrum	Species	Solanaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO2211	Solanum nigrum	Species	Solanaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO2211	Solanum nigrum	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 NPC242770 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	29358
0.1-0.2	17628
0.2-0.3	2289
0.3-0.4	412
0.4-0.5	70
0.5-0.6	55
0.6-0.7	30
0.7-0.8	0
0.8-0.85	0
0.85-0.9	2
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Natural Product ID
0.85	High Similarity	NPC97700
0.85	High Similarity	NPC30856
0.7944	Intermediate Similarity	NPC132080
0.7736	Intermediate Similarity	NPC116756
0.7723	Intermediate Similarity	NPC475351
0.7664	Intermediate Similarity	NPC232037
0.7615	Intermediate Similarity	NPC233433
0.729	Intermediate Similarity	NPC184617
0.7257	Intermediate Similarity	NPC470866
0.7222	Intermediate Similarity	NPC115165
0.7155	Intermediate Similarity	NPC220836
0.71	Intermediate Similarity	NPC250393
0.703	Intermediate Similarity	NPC206003
0.703	Intermediate Similarity	NPC473610
0.6949	Remote Similarity	NPC79900
0.6909	Remote Similarity	NPC475319
0.6897	Remote Similarity	NPC94086
0.6897	Remote Similarity	NPC473817
0.6818	Remote Similarity	NPC98018
0.6818	Remote Similarity	NPC284104
0.6818	Remote Similarity	NPC103616
0.6814	Remote Similarity	NPC470864
0.68	Remote Similarity	NPC325828
0.6789	Remote Similarity	NPC51172
0.6789	Remote Similarity	NPC49032
0.6786	Remote Similarity	NPC475625
0.6754	Remote Similarity	NPC476112
0.6754	Remote Similarity	NPC307534
0.6667	Remote Similarity	NPC473601
0.6637	Remote Similarity	NPC473518
0.6579	Remote Similarity	NPC232611
0.6509	Remote Similarity	NPC107962
0.641	Remote Similarity	NPC84111
0.641	Remote Similarity	NPC287483
0.641	Remote Similarity	NPC470865
0.6356	Remote Similarity	NPC31896
0.6325	Remote Similarity	NPC83137
0.625	Remote Similarity	NPC262050
0.6168	Remote Similarity	NPC107188
0.6147	Remote Similarity	NPC125324
0.614	Remote Similarity	NPC128572
0.6134	Remote Similarity	NPC92297
0.6102	Remote Similarity	NPC108072
0.6	Remote Similarity	NPC210569
0.5983	Remote Similarity	NPC470863
0.597	Remote Similarity	NPC481189
0.5968	Remote Similarity	NPC473505
0.5926	Remote Similarity	NPC329727
0.5868	Remote Similarity	NPC477811
0.5865	Remote Similarity	NPC329807
0.5862	Remote Similarity	NPC151134
0.5859	Remote Similarity	NPC305771
0.5859	Remote Similarity	NPC94072
0.5859	Remote Similarity	NPC169816
0.5856	Remote Similarity	NPC6295
0.5826	Remote Similarity	NPC92890
0.5794	Remote Similarity	NPC234352
0.5794	Remote Similarity	NPC273002
0.5785	Remote Similarity	NPC470862
0.5776	Remote Similarity	NPC471464
0.5763	Remote Similarity	NPC51520
0.5763	Remote Similarity	NPC303069
0.5758	Remote Similarity	NPC330026
0.5752	Remote Similarity	NPC160426
0.5701	Remote Similarity	NPC297348
0.5701	Remote Similarity	NPC249204
0.5701	Remote Similarity	NPC48339
0.5701	Remote Similarity	NPC177834
0.5701	Remote Similarity	NPC141769
0.5701	Remote Similarity	NPC477547
0.5625	Remote Similarity	NPC15918
0.5586	Remote Similarity	NPC211354
0.5586	Remote Similarity	NPC19400
0.5564	Remote Similarity	NPC481190
0.5537	Remote Similarity	NPC13193
0.552	Remote Similarity	NPC167183
0.5508	Remote Similarity	NPC274200
0.5508	Remote Similarity	NPC300557
0.5496	Remote Similarity	NPC263359
0.5469	Remote Similarity	NPC477807
0.5455	Remote Similarity	NPC477451
0.5398	Remote Similarity	NPC264101
0.5385	Remote Similarity	NPC202898
0.5339	Remote Similarity	NPC602423
0.5324	Remote Similarity	NPC329820
0.5263	Remote Similarity	NPC244431
0.5234	Remote Similarity	NPC470867
0.5227	Remote Similarity	NPC32707
0.521	Remote Similarity	NPC475643
0.5167	Remote Similarity	NPC477809
0.5161	Remote Similarity	NPC309278
0.5086	Remote Similarity	NPC215408
0.5076	Remote Similarity	NPC477808
0.5043	Remote Similarity	NPC470432
0.5043	Remote Similarity	NPC230507
0.504	Remote Similarity	NPC475333
0.504	Remote Similarity	NPC470861
0.504	Remote Similarity	NPC224098
0.504	Remote Similarity	NPC208383

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC242770 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.5 or Top200).

range	Tanimoto Coefficient
0-0.1	7927
0.1-0.2	1154
0.2-0.3	59
0.3-0.4	8
0.4-0.5	0
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
0.68	Remote Similarity	NPD8171	Phase 2
0.5856	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