NPASS Compound

Natural Product: NPC480475

Natural Product ID	NPC480475
Common Name ? The InCHIKey will be temporarily assigned as the "Common Name" if no IUPAC name or alternative short name is available.	YEMXBZDJQOAHLA-KJIQPPNDSA-N
IUPAC Name	n.a.
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 160168 0 0 0 0 0 0 0 0999 V2000 -1.6869 -4.3256 -0.3085 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5705 -2.9563 -0.9688 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7424 -3.3046 -2.4777 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2382 -2.3603 -0.8590 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8525 -3.4180 -0.8921 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1117 -2.7117 -1.3413 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4416 -1.5350 -0.4580 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0794 -2.0901 0.7677 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2935 -0.6389 -0.1902 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6691 0.5685 0.5531 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1432 0.7250 0.6515 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0497 0.1797 -0.1714 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4920 0.3165 -0.0941 C 0 0 2 0 0 0 0 0 0 0 0 0 6.0291 1.3522 0.8491 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3133 2.6909 0.3162 C 0 0 2 0 0 0 0 0 0 0 0 0 5.0592 3.5597 0.5149 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6375 2.7712 -1.1393 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9600 1.7513 -1.9799 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1562 0.3538 -1.4389 C 0 0 2 0 0 0 0 0 0 0 0 0 5.6022 -0.6736 -2.4046 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4981 -1.5119 -1.8871 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4520 -0.6841 -1.2462 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7511 0.1038 -2.3165 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6019 0.0670 -1.2617 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0731 -0.9201 -1.9300 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5012 0.7146 -0.4774 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8772 0.3165 -0.4026 C 0 0 2 0 0 0 0 0 0 0 0 0 10.2670 -0.1873 0.9397 C 0 0 1 0 0 0 0 0 0 0 0 0 11.7644 -0.2447 1.0713 C 0 0 2 0 0 0 0 0 0 0 0 0 12.4180 1.0109 0.5560 C 0 0 1 0 0 0 0 0 0 0 0 0 11.3430 1.9652 0.1006 C 0 0 1 0 0 0 0 0 0 0 0 0 11.9618 3.2676 -0.4073 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6562 3.8801 0.6345 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6432 1.3271 -0.9070 O 0 0 0 0 0 0 0 0 0 0 0 0 13.2474 1.5932 1.5182 O 0 0 0 0 0 0 0 0 0 0 0 0 12.2225 -1.3496 0.3327 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7477 0.5066 2.0167 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3639 3.4247 1.0721 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8915 2.9384 2.0523 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0284 -1.3556 0.2296 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0183 -1.8468 1.6161 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0998 -0.3280 0.0887 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4380 -0.9783 0.2910 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7398 -2.0928 -0.6609 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.7989 -2.8460 -0.1431 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0076 -2.6654 -0.8648 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.1626 -2.5057 0.0516 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.1046 -3.7633 0.9747 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.2871 -4.9451 0.0615 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.2308 -4.5336 -1.3796 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1390 -3.7963 -1.7009 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.5887 -5.4466 0.2819 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0366 -3.6751 1.9766 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0115 -1.3787 0.8181 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1052 -0.5976 0.9884 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.9993 0.8767 0.8792 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.8119 1.4100 1.6289 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.5708 0.6850 2.9204 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.2404 -0.6354 3.0473 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.3765 -1.0205 4.5203 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3355 -0.2133 5.0808 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.4231 -0.8058 2.3761 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1814 0.5398 3.1171 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9440 2.7801 1.8590 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2136 1.4190 -0.3619 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.3682 2.1332 -0.4811 C 0 0 2 0 0 0 0 0 0 0 0 0 -9.3358 1.5925 -1.5126 C 0 0 1 0 0 0 0 0 0 0 0 0 -10.6258 2.3889 -1.4830 C 0 0 2 0 0 0 0 0 0 0 0 0 -10.4028 3.7372 -0.8252 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.0285 4.1923 -1.3391 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.8985 5.6538 -1.0468 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6661 6.1692 -1.4187 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.0805 3.4679 -0.6691 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.3950 4.6479 -1.1342 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.5994 1.6617 -0.8141 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.7459 1.5906 -2.7699 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5314 -4.8514 -0.8426 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0032 -4.2911 0.7362 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7976 -4.9034 -0.5176 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7592 -3.4033 -2.9704 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2613 -2.4500 -2.9835 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3956 -4.1782 -2.6082 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0502 -1.7694 -1.8106 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5951 -4.1357 -1.6939 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9486 -3.9616 0.0429 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9434 -3.4390 -1.2464 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0041 -2.4759 -2.4065 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1619 -1.4544 1.6371 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1338 -2.4321 0.5478 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5718 -3.0498 1.0459 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9825 -0.2430 -1.2250 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3034 0.6018 1.6068 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3022 1.5311 0.1179 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5842 1.3282 1.4554 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8502 -0.7068 0.3209 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0296 0.9369 1.2148 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4399 1.3155 1.7834 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7300 3.4279 1.5449 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3846 4.6103 0.3077 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3186 3.2143 -0.2342 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7225 2.7197 -1.3483 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3202 3.7796 -1.5371 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9014 2.0236 -2.0556 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3700 1.7602 -3.0049 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3976 -0.1372 -3.3622 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4268 -1.3897 -2.6916 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9299 -2.3241 -1.2936 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0168 -2.0146 -2.7765 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0274 -0.5072 -2.8959 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4970 0.4140 -3.1122 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3473 1.0733 -1.9628 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0174 -0.5595 -1.1149 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9362 -1.2766 1.0493 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0677 -0.4461 2.1349 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0272 0.7690 -0.3355 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6564 2.2820 0.9113 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6442 3.0587 -1.2517 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1616 3.9565 -0.7294 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4853 4.8662 0.6160 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1829 1.2645 1.4499 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5683 -1.0691 -0.5690 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4071 0.5293 2.7291 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7058 4.4131 0.7920 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9272 -1.7892 2.1999 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3676 -2.8895 1.7584 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7186 -1.2316 2.2672 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9984 0.4827 0.8382 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1039 0.1390 -0.9047 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2575 -0.2087 0.2908 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4611 -1.3923 1.3179 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1705 -1.5718 -1.5737 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8059 -1.8476 -1.5812 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1122 -2.6122 -0.4442 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1036 -3.8585 1.4304 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5322 -5.7411 0.2440 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1516 -4.0494 -1.7654 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1645 -5.4806 -2.0283 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0188 -5.6782 -0.5546 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9599 -3.6671 1.6547 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0101 -0.9774 0.4701 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8968 1.2450 1.4916 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9360 1.3120 0.9609 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9114 1.3411 3.7455 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5157 -1.4071 2.6487 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5529 -2.0998 4.6520 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3835 -0.7411 4.9844 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9184 0.1312 4.3622 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6766 1.2529 2.6475 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6590 2.9058 2.5238 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9157 2.0908 0.5096 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5974 0.5504 -1.2543 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9896 2.5525 -2.5209 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2816 3.5621 0.2595 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9854 4.0721 -2.4421 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0484 5.9206 0.0204 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6891 6.2522 -1.5882 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7192 7.1616 -1.5320 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.2390 4.1182 -1.2929 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.4737 1.7850 -1.2653 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8534 1.9731 -2.8091 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 1 7 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 6 15 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 6 19 24 1 1 24 25 2 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 32 33 1 0 31 34 1 0 30 35 1 0 29 36 1 0 28 37 1 0 15 38 1 0 38 39 2 0 9 40 1 0 40 41 1 1 40 42 1 0 42 43 1 0 43 44 1 0 44 45 1 0 45 46 1 0 46 47 1 0 47 48 1 0 48 49 1 0 49 50 1 0 50 51 1 0 49 52 1 0 48 53 1 0 47 54 1 0 54 55 1 0 55 56 1 0 56 57 1 0 57 58 1 0 58 59 1 0 59 60 1 0 60 61 1 0 59 62 1 0 58 63 1 0 57 64 1 0 56 65 1 0 65 66 1 0 66 67 1 0 67 68 1 0 68 69 1 0 69 70 1 0 70 71 1 0 71 72 1 0 70 73 1 0 69 74 1 0 68 75 1 0 67 76 1 0 44 2 1 0 51 46 1 0 62 55 1 0 73 66 1 0 40 4 1 0 22 7 1 0 34 27 1 0 22 12 1 0 19 13 1 0 1 77 1 0 1 78 1 0 1 79 1 0 3 80 1 0 3 81 1 0 3 82 1 0 4 83 1 6 5 84 1 0 5 85 1 0 6 86 1 0 6 87 1 0 8 88 1 0 8 89 1 0 8 90 1 0 9 91 1 6 10 92 1 0 10 93 1 0 11 94 1 0 13 95 1 1 14 96 1 0 14 97 1 0 16 98 1 0 16 99 1 0 16100 1 0 17101 1 0 17102 1 0 18103 1 0 18104 1 0 20105 1 0 20106 1 0 21107 1 0 21108 1 0 23109 1 0 23110 1 0 23111 1 0 27112 1 6 28113 1 1 29114 1 1 30115 1 6 31116 1 1 32117 1 0 32118 1 0 33119 1 0 35120 1 0 36121 1 0 37122 1 0 38123 1 0 41124 1 0 41125 1 0 41126 1 0 42127 1 0 42128 1 0 43129 1 0 43130 1 0 44131 1 6 46132 1 6 47133 1 6 48134 1 1 49135 1 6 50136 1 0 50137 1 0 52138 1 0 53139 1 0 55140 1 6 56141 1 1 57142 1 6 58143 1 1 59144 1 6 60145 1 0 60146 1 0 61147 1 0 63148 1 0 64149 1 0 66150 1 1 67151 1 1 68152 1 6 69153 1 1 70154 1 6 71155 1 0 71156 1 0 72157 1 0 74158 1 0 75159 1 0 76160 1 0 M END

Standard InCHIKey	YEMXBZDJQOAHLA-KJIQPPNDSA-N
Standard InCHI	InChI=1S/C53H84O23/c1-48(2)29-9-12-52(6)30(8-7-23-24-17-49(3,22-57)13-15-53(24,16-14-51(23,52)5)47(68)76-44-40(67)37(64)34(61)27(19-55)71-44)50(29,4)11-10-31(48)73-45-41(32(59)25(58)21-69-45)75-46-42(38(65)35(62)28(20-56)72-46)74-43-39(66)36(63)33(60)26(18-54)70-43/h7,22,24-46,54-56,58-67H,8-21H2,1-6H3/t24-,25-,26+,27+,28+,29-,30+,31-,32-,33+,34+,35+,36-,37-,38-,39+,40+,41+,42+,43+,44+,45+,46+,49-,50-,51+,52+,53-/m0/s1
SMILES	CC1(C)[C@@H]2CC[C@]3(C)[C@H](CC=C4[C@@H]5C[C@](C)(CC[C@@]5(CC[C@@]34C)C(=O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@@H](CO)O3)O)O)O)C=O)[C@@]2(C)CC[C@@H]1O[C@@H]1[C@@H]([C@H]([C@H](CO1)O)O)O[C@@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O[C@@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O

Calculated Properties

Physi-Chem Properties

Molecular Weight:	1088.54	Volume:	1042.501 ? Van der Waals volume.
Dense:	1.044	LogP:	0.026 ? The logarithm of the n-octanol/water distribution coefficients.
logD7.4:	0.927 ? The logarithm of the n-octanol/water distribution coefficient at pH=7.4.	LogS:	-3.427 ? The logarithm of aqueous solubility value.
Rotatable Bonds:	13.0	Rigid Bonds:	52.0
TPSA:	370.97 ? Topological Polar Surface Area.	H-Bond Acceptor:	23.0
H-Bond Donor:	13.0	Rings:	9.0
Heavy Atoms:	23.0

MedChem Properties

QED Drug-Likeness Score:	0.043	GASA:	1.0 ? GASA represents the probability of being difficult to synthesize, ranging from 0 to 1.
Synthetic Accessibility Score:	6.863	Fsp³:	0.925
MCE-18:	194.902 ? 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:	0.874	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:	0.001 ? The green fluorescence value is the probability of being green fluorescence, within the range of 0 to 1
Reactive compounds:	0.259	Promiscuous compounds:	0.072

ADMET Properties (ADMETlab3.0)

ADMET: Absorption

Caco-2 Permeability:	-6.888	MDCK Permeability:	-4.939
Pgp-inhibitor:	0.0	Pgp-substrate:	0.312
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):	0.074
20% Bioavailability (F20%):	0.101	30% Bioavailability (F30%):	0.993
50% Bioavailability (F50%):	1.0

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.0	MRP1:	0.001
Plasma Protein Binding (PPB):	66.221%	Volume Distribution (VD):	-0.325
Fu:	25.048% ? The fraction unbound in plasms.	OATP1B1 inhibitor:	1.0
OATP1B3 inhibitor:	1.0	BCRP inhibitor:	0.0
BSEP inhibitor:	0.009

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:	0.001
CYP3A4-inhibitor:	1.0	CYP3A4-substrate:	0.985
CYP2B6-substrate:	0.0	CYP2C8-inhibitor:	0.972
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):

-0.755

Half-life (T1/2):

4.561

ADMET: Toxicity

hERG Blockers:	0.001	hERG Blockers (10um):	0.007
Human Hepatotoxicity (H-HT):	0.721	Drug-induced Liver Injury (DILI):	0.747
AMES Toxicity:	0.89	Rat Oral Acute Toxicity:	0.001
Maximum Recommended Daily Dose:	0.002	Skin Sensitization:	1.0
Carcinogencity:	0.035	Eye Corrosion:	0.0
Eye Irritation:	0.0	Respiratory Toxicity:	0.0
Drug-induced Neurotoxicity:	0.0	Ototoxicity:	1.0
Hematotoxicity:	0.644	Drug-induced Nephrotoxicity:	0.995
Genotoxicity:	0.708	RPMI-8226 Immunitoxicity:	0.177
A549 Cytotoxicity:	0.387	Hek293 Cytotoxicity:	0.162
BCF:	0.68 ? 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:	3.586 ? 48 hour Tetrahymena pyriformis IGC50. The unit of IGC50 is -log10[(mg/L)/(1000*MW)].
LC50DM:	5.483 ? 48 hour Daphnia magna LC50. The unit of LC50DM is -log10[(mg/L)/(1000*MW)].	LC50FM:	4.389 ? 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
NPO40039	Atriplex tatarica	Species	Chenopodiaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[31181926]

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	4
MBC	4
Inhibition	2

Activity Type	# Activity
Organism	10

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
NPT3888	Organism	Micrococcus flavus	Micrococcus flavus	MIC	=	919100.0	nM	PMID[31181926]
NPT3888	Organism	Micrococcus flavus	Micrococcus flavus	MBC	=	1378.7	uM	PMID[31181926]
NPT564	Organism	Listeria monocytogenes	Listeria monocytogenes	MIC	=	1148900.0	nM	PMID[31181926]
NPT564	Organism	Listeria monocytogenes	Listeria monocytogenes	MBC	=	1838.2	uM	PMID[31181926]
NPT18	Organism	Pseudomonas aeruginosa	Pseudomonas aeruginosa	MIC	=	689300.0	nM	PMID[31181926]
NPT18	Organism	Pseudomonas aeruginosa	Pseudomonas aeruginosa	MBC	=	1378.7	uM	PMID[31181926]
NPT19	Organism	Escherichia coli	Escherichia coli	MIC	=	919100.0	nM	PMID[31181926]
NPT19	Organism	Escherichia coli	Escherichia coli	MBC	=	1378.7	uM	PMID[31181926]
NPT18	Organism	Pseudomonas aeruginosa	Pseudomonas aeruginosa	Inhibition	=	53.4	%	PMID[31181926]
NPT18	Organism	Pseudomonas aeruginosa	Pseudomonas aeruginosa	Inhibition	=	39.4	%	PMID[31181926]

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 NPC480475 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	22548
0.1-0.2	22845
0.2-0.3	3094
0.3-0.4	716
0.4-0.5	383
0.5-0.6	127
0.6-0.7	61
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
0.8571	High Similarity	NPC480473
0.8125	Intermediate Similarity	NPC112352
0.8021	Intermediate Similarity	NPC469946
0.7879	Intermediate Similarity	NPC63159
0.767	Intermediate Similarity	NPC480474
0.7282	Intermediate Similarity	NPC297263
0.7264	Intermediate Similarity	NPC481078
0.7157	Intermediate Similarity	NPC160415
0.7156	Intermediate Similarity	NPC79643
0.7115	Intermediate Similarity	NPC222580
0.7027	Intermediate Similarity	NPC135904
0.6964	Remote Similarity	NPC471550
0.6944	Remote Similarity	NPC31838
0.6939	Remote Similarity	NPC90856
0.6875	Remote Similarity	NPC123199
0.68	Remote Similarity	NPC48499
0.6762	Remote Similarity	NPC251768
0.6762	Remote Similarity	NPC46665
0.6759	Remote Similarity	NPC301449
0.6759	Remote Similarity	NPC601290
0.6757	Remote Similarity	NPC60557
0.6757	Remote Similarity	NPC67857
0.6731	Remote Similarity	NPC192791
0.6667	Remote Similarity	NPC41061
0.6667	Remote Similarity	NPC227551
0.6607	Remote Similarity	NPC475287
0.6606	Remote Similarity	NPC481079
0.66	Remote Similarity	NPC214484
0.6555	Remote Similarity	NPC305981
0.6542	Remote Similarity	NPC475591
0.6542	Remote Similarity	NPC236870
0.6509	Remote Similarity	NPC309714
0.6505	Remote Similarity	NPC475516
0.65	Remote Similarity	NPC261506
0.65	Remote Similarity	NPC4328
0.6496	Remote Similarity	NPC57484
0.6491	Remote Similarity	NPC165204
0.6486	Remote Similarity	NPC187290
0.6481	Remote Similarity	NPC475504
0.6449	Remote Similarity	NPC10607
0.6381	Remote Similarity	NPC39211
0.6373	Remote Similarity	NPC78046
0.6346	Remote Similarity	NPC235405
0.6316	Remote Similarity	NPC268184
0.63	Remote Similarity	NPC128925
0.6286	Remote Similarity	NPC249848
0.6286	Remote Similarity	NPC107966
0.6262	Remote Similarity	NPC223301
0.6262	Remote Similarity	NPC171544
0.625	Remote Similarity	NPC80986
0.6204	Remote Similarity	NPC30735
0.6195	Remote Similarity	NPC36831
0.6179	Remote Similarity	NPC70809
0.6174	Remote Similarity	NPC76972
0.6174	Remote Similarity	NPC469782
0.6174	Remote Similarity	NPC204414
0.6168	Remote Similarity	NPC161674
0.6148	Remote Similarity	NPC236638
0.6148	Remote Similarity	NPC294453
0.6147	Remote Similarity	NPC164389
0.6132	Remote Similarity	NPC127056
0.6117	Remote Similarity	NPC204458
0.6102	Remote Similarity	NPC470218
0.6091	Remote Similarity	NPC235438
0.6075	Remote Similarity	NPC295371
0.6075	Remote Similarity	NPC157868
0.6071	Remote Similarity	NPC104372
0.6066	Remote Similarity	NPC293330
0.6016	Remote Similarity	NPC481081
0.6	Remote Similarity	NPC40775
0.6	Remote Similarity	NPC159309
0.6	Remote Similarity	NPC86222
0.5981	Remote Similarity	NPC473373
0.5968	Remote Similarity	NPC298034
0.5968	Remote Similarity	NPC71065
0.5966	Remote Similarity	NPC283417
0.5966	Remote Similarity	NPC200049
0.5952	Remote Similarity	NPC250247
0.5946	Remote Similarity	NPC68175
0.5935	Remote Similarity	NPC43550
0.5918	Remote Similarity	NPC167383
0.5893	Remote Similarity	NPC123796
0.5872	Remote Similarity	NPC263756
0.5872	Remote Similarity	NPC80843
0.5872	Remote Similarity	NPC213674
0.5856	Remote Similarity	NPC148603
0.5854	Remote Similarity	NPC258617
0.5826	Remote Similarity	NPC295823
0.5826	Remote Similarity	NPC174720
0.5826	Remote Similarity	NPC160452
0.5826	Remote Similarity	NPC475467
0.58	Remote Similarity	NPC237503
0.5789	Remote Similarity	NPC281148
0.5789	Remote Similarity	NPC114484
0.578	Remote Similarity	NPC470512
0.5776	Remote Similarity	NPC104137
0.5776	Remote Similarity	NPC207738
0.5776	Remote Similarity	NPC26626
0.5772	Remote Similarity	NPC110633
0.5763	Remote Similarity	NPC313110
0.5763	Remote Similarity	NPC610204
0.5755	Remote Similarity	NPC164194
0.5755	Remote Similarity	NPC1046
0.5741	Remote Similarity	NPC139894
0.5738	Remote Similarity	NPC481080
0.5702	Remote Similarity	NPC302887
0.5702	Remote Similarity	NPC191827
0.5691	Remote Similarity	NPC21691
0.5688	Remote Similarity	NPC58448
0.5686	Remote Similarity	NPC68419
0.5678	Remote Similarity	NPC185466
0.5676	Remote Similarity	NPC242840
0.5673	Remote Similarity	NPC256798
0.5648	Remote Similarity	NPC18233
0.5636	Remote Similarity	NPC488561
0.5635	Remote Similarity	NPC202828
0.5635	Remote Similarity	NPC119592
0.562	Remote Similarity	NPC603137
0.5619	Remote Similarity	NPC209894
0.561	Remote Similarity	NPC4749
0.5607	Remote Similarity	NPC29069
0.5603	Remote Similarity	NPC486564
0.5603	Remote Similarity	NPC324875
0.5603	Remote Similarity	NPC292677
0.5596	Remote Similarity	NPC59804
0.5593	Remote Similarity	NPC470915
0.5586	Remote Similarity	NPC473343
0.5575	Remote Similarity	NPC173859
0.5574	Remote Similarity	NPC475160
0.5574	Remote Similarity	NPC100639
0.5574	Remote Similarity	NPC473714
0.5565	Remote Similarity	NPC486563
0.5565	Remote Similarity	NPC64715
0.5548	Remote Similarity	NPC469778
0.5545	Remote Similarity	NPC150400
0.5545	Remote Similarity	NPC603546
0.5526	Remote Similarity	NPC148417
0.5514	Remote Similarity	NPC189884
0.5514	Remote Similarity	NPC269095
0.5514	Remote Similarity	NPC138334
0.5512	Remote Similarity	NPC136768
0.5508	Remote Similarity	NPC609281
0.5504	Remote Similarity	NPC220160
0.5495	Remote Similarity	NPC473884
0.5487	Remote Similarity	NPC480947
0.5478	Remote Similarity	NPC470514
0.5478	Remote Similarity	NPC31193
0.5476	Remote Similarity	NPC470876
0.547	Remote Similarity	NPC606145
0.5462	Remote Similarity	NPC75287
0.5462	Remote Similarity	NPC606553
0.5455	Remote Similarity	NPC123522
0.5455	Remote Similarity	NPC151543
0.5455	Remote Similarity	NPC25605
0.5455	Remote Similarity	NPC56713
0.544	Remote Similarity	NPC476068
0.544	Remote Similarity	NPC484061
0.544	Remote Similarity	NPC484062
0.5439	Remote Similarity	NPC473459
0.5433	Remote Similarity	NPC65105
0.5429	Remote Similarity	NPC220838
0.5424	Remote Similarity	NPC187618
0.5417	Remote Similarity	NPC475119
0.5417	Remote Similarity	NPC288205
0.5417	Remote Similarity	NPC51465
0.5414	Remote Similarity	NPC33012
0.5403	Remote Similarity	NPC488560
0.5398	Remote Similarity	NPC75417
0.5391	Remote Similarity	NPC162574
0.5385	Remote Similarity	NPC224381
0.5378	Remote Similarity	NPC475486
0.5372	Remote Similarity	NPC607904
0.5372	Remote Similarity	NPC610461
0.537	Remote Similarity	NPC276758
0.536	Remote Similarity	NPC85154
0.5351	Remote Similarity	NPC114304
0.5351	Remote Similarity	NPC117714
0.5351	Remote Similarity	NPC30289
0.5345	Remote Similarity	NPC470513
0.5339	Remote Similarity	NPC23275
0.5338	Remote Similarity	NPC8524
0.5323	Remote Similarity	NPC475140
0.5312	Remote Similarity	NPC484059
0.5312	Remote Similarity	NPC484060
0.5304	Remote Similarity	NPC488526
0.5304	Remote Similarity	NPC305267
0.5304	Remote Similarity	NPC232237
0.5304	Remote Similarity	NPC11551
0.5304	Remote Similarity	NPC603580
0.5299	Remote Similarity	NPC471435
0.5299	Remote Similarity	NPC471434
0.5294	Remote Similarity	NPC470477
0.5294	Remote Similarity	NPC241909
0.5285	Remote Similarity	NPC284449
0.5278	Remote Similarity	NPC47063
0.5278	Remote Similarity	NPC161434
0.5276	Remote Similarity	NPC265841
0.5276	Remote Similarity	NPC488308
0.5276	Remote Similarity	NPC286457

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC480475 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.5 or Top200).

range	Tanimoto Coefficient
0-0.1	7372
0.1-0.2	1724
0.2-0.3	49
0.3-0.4	5
0.4-0.5	0
0.5-0.6	0
0.6-0.7	0
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
		NPD

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