NPASS Compound

Natural Product: NPC473518

Natural Product ID	NPC473518
Common Name ? The InCHIKey will be temporarily assigned as the "Common Name" if no IUPAC name or alternative short name is available.	REIZDYUGEPBIJP-JXESDCIDSA-N
IUPAC Name	n.a.
Synonyms
Synthetic Gene Cluster	n.a.
ChEMBL Identifier	CHEMBL444456
PubChem CID	21672266
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 156165 0 0 0 0 0 0 0 0999 V2000 -3.1827 -1.4576 -1.9398 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1844 -0.8820 -1.1181 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5419 -0.9180 0.3368 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5750 -0.3980 1.1831 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1388 0.8458 0.8339 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2006 0.5948 -0.1972 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1090 0.7594 0.3102 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9416 1.6426 -0.5411 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3322 1.7395 -0.0212 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2306 2.6625 -0.7695 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7133 3.9660 -0.5706 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6232 2.6930 -0.2376 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2303 1.2885 -0.0550 C 0 0 2 0 0 0 0 0 0 0 0 0 5.2764 0.5881 0.8368 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9883 0.3672 0.0991 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1044 -0.5167 0.9580 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7330 -0.6340 0.3886 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0106 -1.4342 1.2888 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1958 -0.2900 -1.2126 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7513 -0.6035 1.5825 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0851 -0.2651 2.2368 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0147 0.0488 1.1170 C 0 0 1 0 0 0 0 0 0 0 0 0 7.5973 1.4183 0.5541 C 0 0 1 0 0 0 0 0 0 0 0 0 8.7056 1.6022 -0.4528 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9283 1.0736 0.2654 C 0 0 1 0 0 0 0 0 0 0 0 0 9.4230 0.3602 1.5146 C 0 0 2 0 0 0 0 0 0 0 0 0 10.2820 -0.8637 1.6529 C 0 0 1 0 0 0 0 0 0 0 0 0 11.1453 -0.8118 0.4385 C 0 0 2 0 0 0 0 0 0 0 0 0 10.6078 0.0861 -0.4447 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1749 -2.2531 -0.0960 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8211 -2.3117 -1.4387 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2438 -1.7664 -1.2362 C 0 0 2 0 0 0 0 0 0 0 0 0 13.1212 -0.4325 -0.5504 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4824 -0.5062 0.6871 O 0 0 0 0 0 0 0 0 0 0 0 0 13.8267 -1.5923 -2.6014 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1142 -0.7356 2.9033 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8753 -1.0230 0.0814 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1898 1.8069 0.5211 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5843 1.3361 0.4854 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.8323 -0.1177 0.5843 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.7507 -0.5491 -0.3302 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6959 -1.4146 0.2169 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.4731 -2.6447 -0.3130 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4545 -3.4126 -0.7671 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.1078 -3.8296 -2.1962 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0867 -4.6437 -2.7601 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.8374 -2.9397 -0.7305 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.8885 -1.4315 -0.9600 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.0470 -0.8233 0.1135 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.7270 -1.0284 1.3440 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.0929 0.1760 1.9407 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.3592 0.3587 3.1364 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.5817 1.6723 3.5300 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.5090 2.2706 4.3715 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2700 1.6103 5.5647 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.9738 1.8532 4.1011 C 0 0 2 0 0 0 0 0 0 0 0 0 -9.9338 1.4603 2.9918 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.5501 0.1817 2.3052 C 0 0 1 0 0 0 0 0 0 0 0 0 -10.3486 0.0647 1.1657 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.1922 1.2750 3.5993 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.1653 3.1939 4.3671 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.4213 -1.0806 -2.2136 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.4620 -0.6148 -2.9852 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.6463 -1.4158 -4.1332 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.1289 -0.6544 -5.2011 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3078 0.1813 -4.7284 C 0 0 2 0 0 0 0 0 0 0 0 0 -9.7564 1.2466 -3.8374 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.3642 0.8445 -3.3614 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.1901 1.5495 -2.1459 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.8041 2.5125 -4.3732 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.1631 -0.6988 -4.0262 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.4339 -3.2212 0.4913 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2966 1.9063 -0.6070 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0919 2.9724 1.3567 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2484 -0.9425 -2.7891 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2537 -1.4343 -1.3495 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9982 0.1588 -1.5052 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7436 -1.9425 0.6465 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5596 1.2052 1.7491 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0402 1.0969 1.3221 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9968 1.2810 -1.6094 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5179 2.6786 -0.5191 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2575 2.1088 1.0265 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1821 2.5225 -1.8747 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9998 4.3128 0.3131 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6381 3.1552 0.7601 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2712 3.3113 -0.8864 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3615 0.9128 -1.0641 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0213 1.3561 1.6539 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5683 -1.5367 0.9537 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0484 -0.0675 1.9732 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7487 -1.1385 -0.5674 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9724 -0.9240 2.1448 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7473 0.2788 -1.9735 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6250 -1.2978 -1.0266 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2118 -0.5291 -1.7313 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7304 -1.5600 1.0703 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0484 -0.7384 2.4639 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4272 -1.1045 2.8851 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9402 0.5942 2.8941 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7010 2.1461 1.3482 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8220 2.6351 -0.7856 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4634 0.9020 -1.3072 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6005 1.9126 0.5008 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4146 1.0078 2.3954 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6678 -1.7968 1.7129 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1989 -2.7276 -0.0070 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8597 -2.7830 0.6307 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8383 -3.3609 -1.7742 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2870 -1.6266 -2.1183 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8058 -2.5060 -0.6409 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6316 0.2561 -1.2506 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1743 -0.0683 -0.3639 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9133 -2.6162 -3.0653 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0832 -1.0640 -3.2464 H 0 0 0 0 0 0 0 0 0 0 0 0 14.8329 -1.1550 -2.6288 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0466 -1.6413 3.5449 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1940 -0.5949 2.6941 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7971 0.1124 3.5453 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8987 -0.9406 -0.4502 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8026 -2.0014 0.6480 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6279 -1.0384 -0.7086 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8965 2.2928 -0.4895 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0910 1.8043 1.4090 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1425 -0.4840 1.6109 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4341 -1.4995 1.3201 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4230 -4.3952 -0.1956 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1053 -4.3084 -2.2316 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0603 -2.9015 -2.8223 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9739 -5.5676 -2.4246 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4499 -3.4102 -1.5324 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9628 -1.1727 -0.8250 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0189 0.2964 -0.0069 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8612 1.0730 1.3454 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5937 2.2706 2.5654 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7601 3.3519 4.5898 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5425 2.3344 3.8245 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5463 2.1624 6.0194 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1236 1.3081 5.0375 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0568 2.3154 2.2981 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7395 -0.6660 3.0127 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7467 -0.8457 1.1774 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.2301 0.3367 3.9240 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9059 3.3822 4.9835 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4379 -0.6878 -2.4199 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3004 -0.0475 -5.5839 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4822 -1.3644 -5.9756 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8490 0.5860 -5.5858 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3964 1.2795 -2.9058 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5638 1.0979 -4.0519 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9877 2.4842 -2.4367 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9049 2.7645 -4.6949 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.8926 -0.1907 -3.5795 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8841 -3.9083 0.9475 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3412 2.8656 -0.4317 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6544 2.6424 2.1906 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 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 10 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 15 19 1 6 14 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 6 28 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 32 35 1 0 27 36 1 0 22 37 1 6 5 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 44 45 1 0 45 46 1 0 44 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 53 56 1 0 56 57 1 0 57 58 1 0 58 59 1 0 57 60 1 0 56 61 1 0 48 62 1 0 62 63 1 0 63 64 1 0 64 65 1 0 65 66 1 0 66 67 1 0 67 68 1 0 68 69 1 0 67 70 1 0 66 71 1 0 47 72 1 0 39 73 1 0 38 74 1 0 40 3 1 0 49 42 1 0 58 51 1 0 68 63 1 0 17 7 1 0 26 22 1 0 34 28 1 0 15 9 1 0 29 25 1 0 23 13 1 0 1 75 1 0 2 76 1 0 2 77 1 0 3 78 1 1 5 79 1 1 7 80 1 1 8 81 1 0 8 82 1 0 9 83 1 1 10 84 1 6 11 85 1 0 12 86 1 0 12 87 1 0 13 88 1 6 14 89 1 1 16 90 1 0 16 91 1 0 17 92 1 6 18 93 1 0 19 94 1 0 19 95 1 0 19 96 1 0 20 97 1 0 20 98 1 0 21 99 1 0 21100 1 0 23101 1 1 24102 1 0 24103 1 0 25104 1 1 26105 1 1 27106 1 1 30107 1 0 30108 1 0 31109 1 0 31110 1 0 32111 1 1 33112 1 0 33113 1 0 35114 1 0 35115 1 0 35116 1 0 36117 1 0 36118 1 0 36119 1 0 37120 1 0 37121 1 0 37122 1 0 38123 1 6 39124 1 1 40125 1 1 42126 1 1 44127 1 1 45128 1 0 45129 1 0 46130 1 0 47131 1 6 48132 1 1 49133 1 6 51134 1 6 53135 1 6 54136 1 0 54137 1 0 55138 1 0 56139 1 1 57140 1 6 58141 1 1 59142 1 0 60143 1 0 61144 1 0 63145 1 1 65146 1 0 65147 1 0 66148 1 6 67149 1 1 68150 1 6 69151 1 0 70152 1 0 71153 1 0 72154 1 0 73155 1 0 74156 1 0 M END

Standard InCHIKey	REIZDYUGEPBIJP-JXESDCIDSA-N
Standard InCHI	InChI=1S/C50H82O24/c1-18-5-8-50(66-16-18)19(2)32-28(74-50)10-22-20-9-24(54)23-11-27(25(55)12-49(23,4)21(20)6-7-48(22,32)3)67-45-40(64)37(61)41(31(15-53)70-45)71-47-43(73-46-39(63)36(60)34(58)29(13-51)68-46)42(35(59)30(14-52)69-47)72-44-38(62)33(57)26(56)17-65-44/h18-47,51-64H,5-17H2,1-4H3/t18-,19+,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	OC[C@H]1O[C@@H](O[C@@H]2C[C@@H]3[C@@H](O)C[C@@H]4[C@@H]([C@]3(C[C@H]2O)C)CC[C@]2([C@H]4C[C@H]3[C@@H]2[C@@H]([C@]2(O3)CC[C@H](CO2)C)C)C)[C@@H]([C@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)O)O)O

Calculated Properties

Physi-Chem Properties

Molecular Weight:	1066.52	Volume:	998.757 ? Van der Waals volume.
Dense:	1.068	LogP:	0.469 ? The logarithm of the n-octanol/water distribution coefficients.
logD7.4:	1.229 ? The logarithm of the n-octanol/water distribution coefficient at pH=7.4.	LogS:	-2.796 ? The logarithm of aqueous solubility value.
Rotatable Bonds:	11.0	Rigid Bonds:	54.0
TPSA:	375.52 ? Topological Polar Surface Area.	H-Bond Acceptor:	24.0
H-Bond Donor:	14.0	Rings:	10.0
Heavy Atoms:	24.0

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:	7.342	Fsp³:	1.0
MCE-18:	266.34 ? 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:	0.545	Fluc inhibitor:	0.0 ? The fluc inhibitor value is the probability of being fLuc inhibitors, within the range of 0 to 1.
Blue fluorescence:	0.024 ? 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:	0.404	Promiscuous compounds:	0.025

ADMET Properties (ADMETlab3.0)

ADMET: Absorption

Caco-2 Permeability:	-6.694	MDCK Permeability:	-5.04
Pgp-inhibitor:	0.0	Pgp-substrate:	0.924
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):	0.965
20% Bioavailability (F20%):	0.66	30% Bioavailability (F30%):	1.0
50% Bioavailability (F50%):	1.0

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.01	MRP1:	0.007
Plasma Protein Binding (PPB):	39.863%	Volume Distribution (VD):	-0.435
Fu:	43.517% ? The fraction unbound in plasms.	OATP1B1 inhibitor:	1.0
OATP1B3 inhibitor:	1.0	BCRP inhibitor:	0.041
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:	1.0	CYP3A4-substrate:	1.0
CYP2B6-substrate:	0.0	CYP2C8-inhibitor:	0.134
HLM stability:	0.019 ? 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):

-0.407

Half-life (T1/2):

3.51

ADMET: Toxicity

hERG Blockers:	0.003	hERG Blockers (10um):	0.004
Human Hepatotoxicity (H-HT):	0.687	Drug-induced Liver Injury (DILI):	0.977
AMES Toxicity:	0.992	Rat Oral Acute Toxicity:	0.001
Maximum Recommended Daily Dose:	0.001	Skin Sensitization:	1.0
Carcinogencity:	0.046	Eye Corrosion:	0.0
Eye Irritation:	0.0	Respiratory Toxicity:	0.0
Drug-induced Neurotoxicity:	0.0	Ototoxicity:	1.0
Hematotoxicity:	0.573	Drug-induced Nephrotoxicity:	0.984
Genotoxicity:	0.002	RPMI-8226 Immunitoxicity:	0.487
A549 Cytotoxicity:	0.996	Hek293 Cytotoxicity:	0.945
BCF:	0.951 ? 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:	3.221 ? 48 hour Tetrahymena pyriformis IGC50. The unit of IGC50 is -log10[(mg/L)/(1000*MW)].
LC50DM:	4.495 ? 48 hour Daphnia magna LC50. The unit of LC50DM is -log10[(mg/L)/(1000*MW)].	LC50FM:	3.56 ? 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
NPO32687	allium jesdianum	Species	Amaryllidaceae	Eukaryota	bulbs	n.a.	n.a.	PMID[9917320]

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
IC50	1

Activity Type	# Activity
Cell line	1

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
NPT116	Cell line	HL-60	Homo sapiens	IC50	>	10.0	ug.mL-1	PMID[24601675]

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 NPC473518 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	28896
0.1-0.2	18110
0.2-0.3	2426
0.3-0.4	242
0.4-0.5	71
0.5-0.6	69
0.6-0.7	26
0.7-0.8	0
0.8-0.85	2
0.85-0.9	1
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Natural Product ID
0.8788	High Similarity	NPC115165
0.8	Intermediate Similarity	NPC232611
0.8	Intermediate Similarity	NPC473601
0.7788	Intermediate Similarity	NPC97700
0.7788	Intermediate Similarity	NPC30856
0.7706	Intermediate Similarity	NPC31896
0.7685	Intermediate Similarity	NPC476112
0.7685	Intermediate Similarity	NPC307534
0.7551	Intermediate Similarity	NPC121453
0.7523	Intermediate Similarity	NPC83137
0.7297	Intermediate Similarity	NPC132080
0.7241	Intermediate Similarity	NPC210569
0.7212	Intermediate Similarity	NPC475351
0.7091	Intermediate Similarity	NPC116756
0.7054	Intermediate Similarity	NPC470862
0.7037	Intermediate Similarity	NPC151134
0.7027	Intermediate Similarity	NPC232037
0.6696	Remote Similarity	NPC233433
0.6667	Remote Similarity	NPC184617
0.6667	Remote Similarity	NPC470866
0.664	Remote Similarity	NPC330026
0.6639	Remote Similarity	NPC263359
0.6607	Remote Similarity	NPC51520
0.6607	Remote Similarity	NPC303069
0.6538	Remote Similarity	NPC206003
0.6538	Remote Similarity	NPC473610
0.6504	Remote Similarity	NPC244431
0.6442	Remote Similarity	NPC250393
0.6387	Remote Similarity	NPC470867
0.6339	Remote Similarity	NPC51172
0.6339	Remote Similarity	NPC49032
0.6311	Remote Similarity	NPC220836
0.626	Remote Similarity	NPC79900
0.6239	Remote Similarity	NPC470864
0.6207	Remote Similarity	NPC475625
0.6174	Remote Similarity	NPC475319
0.6172	Remote Similarity	NPC481190
0.6154	Remote Similarity	NPC325828
0.6134	Remote Similarity	NPC477811
0.6091	Remote Similarity	NPC195297
0.6066	Remote Similarity	NPC94086
0.6066	Remote Similarity	NPC473817
0.6015	Remote Similarity	NPC329820
0.5943	Remote Similarity	NPC294686
0.5909	Remote Similarity	NPC107962
0.5902	Remote Similarity	NPC167183
0.5859	Remote Similarity	NPC305771
0.5859	Remote Similarity	NPC94072
0.5859	Remote Similarity	NPC169816
0.584	Remote Similarity	NPC477807
0.5812	Remote Similarity	NPC98018
0.5812	Remote Similarity	NPC284104
0.5812	Remote Similarity	NPC103616
0.5798	Remote Similarity	NPC470861
0.5776	Remote Similarity	NPC300557
0.5735	Remote Similarity	NPC481189
0.5727	Remote Similarity	NPC107188
0.5726	Remote Similarity	NPC128572
0.5714	Remote Similarity	NPC125324
0.5714	Remote Similarity	NPC485595
0.5688	Remote Similarity	NPC222731
0.563	Remote Similarity	NPC329807
0.5625	Remote Similarity	NPC15918
0.5603	Remote Similarity	NPC602423
0.5591	Remote Similarity	NPC473505
0.5581	Remote Similarity	NPC32707
0.558	Remote Similarity	NPC329727
0.5574	Remote Similarity	NPC92710
0.5512	Remote Similarity	NPC248202
0.5484	Remote Similarity	NPC84111
0.5484	Remote Similarity	NPC287483
0.5484	Remote Similarity	NPC470865
0.5484	Remote Similarity	NPC256983
0.5476	Remote Similarity	NPC262050
0.5447	Remote Similarity	NPC108072
0.5439	Remote Similarity	NPC6295
0.5426	Remote Similarity	NPC477808
0.5424	Remote Similarity	NPC477809
0.541	Remote Similarity	NPC309278
0.5378	Remote Similarity	NPC471464
0.5345	Remote Similarity	NPC160426
0.5344	Remote Similarity	NPC208832
0.5333	Remote Similarity	NPC277715
0.5285	Remote Similarity	NPC475333
0.5285	Remote Similarity	NPC224098
0.5285	Remote Similarity	NPC208383
0.5273	Remote Similarity	NPC297348
0.5273	Remote Similarity	NPC249204
0.5273	Remote Similarity	NPC48339
0.5273	Remote Similarity	NPC141769
0.5273	Remote Similarity	NPC477547
0.5238	Remote Similarity	NPC88962
0.5225	Remote Similarity	NPC234352
0.5185	Remote Similarity	NPC24960
0.5175	Remote Similarity	NPC211354
0.5175	Remote Similarity	NPC54619
0.5175	Remote Similarity	NPC19400
0.5172	Remote Similarity	NPC470432
0.5172	Remote Similarity	NPC230507
0.5154	Remote Similarity	NPC480556
0.5135	Remote Similarity	NPC177834
0.5124	Remote Similarity	NPC6806
0.512	Remote Similarity	NPC197003
0.5118	Remote Similarity	NPC92297
0.5093	Remote Similarity	NPC481418
0.5091	Remote Similarity	NPC485594
0.5081	Remote Similarity	NPC470863
0.5044	Remote Similarity	NPC477451
0.5041	Remote Similarity	NPC294129
0.5041	Remote Similarity	NPC92890
0.504	Remote Similarity	NPC32361
0.5039	Remote Similarity	NPC232054

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC473518 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.5 or Top200).

range	Tanimoto Coefficient
0-0.1	7897
0.1-0.2	1191
0.2-0.3	56
0.3-0.4	3
0.4-0.5	1
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
0.6154	Remote Similarity	NPD8171	Phase 2
0.5439	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