NPASS Compound

Natural Product: NPC47529

Natural Product ID	NPC47529
Common Name ? The InCHIKey will be temporarily assigned as the "Common Name" if no IUPAC name or alternative short name is available.	ANRCURCEMLFKEB-IYGDEICBSA-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] [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 157165 0 0 0 0 0 0 0 0999 V2000 9.2075 -2.1738 -0.1530 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5275 -0.9603 0.4625 C 0 0 2 0 0 0 0 0 0 0 0 0 7.1844 -0.7108 -0.1840 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4115 -0.4558 -1.6600 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1838 -0.2366 -2.4575 C 0 0 1 0 0 0 0 0 0 0 0 0 5.2158 -1.3789 -2.4498 C 0 0 1 0 0 0 0 0 0 0 0 0 5.7442 -2.7089 -2.0869 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1549 -0.9457 -1.4928 C 0 0 1 0 0 0 0 0 0 0 0 0 4.4385 0.5195 -1.2558 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1342 1.2481 -1.6414 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1583 0.1847 -1.2948 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7258 0.4043 -1.6094 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3054 1.6665 -0.8774 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1104 1.6157 -0.4767 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9275 0.6135 -0.6202 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3758 0.6748 -0.1680 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7511 -0.3845 0.7689 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5598 -1.3665 0.8650 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2527 -1.7914 -0.5641 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4726 -0.6524 -1.2489 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9299 -0.6495 -2.6892 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0248 -0.8064 -1.1175 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5302 -1.9970 -1.8751 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9812 -2.1958 -1.5723 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7739 -0.9884 -2.0251 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6677 -0.8572 -3.5208 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8133 -1.2070 0.4145 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7627 -1.4112 1.3575 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.2010 -1.2444 0.9545 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.9920 -1.1864 2.2221 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.7926 -2.5036 3.0193 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.3029 -2.6886 3.1120 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.8749 -3.7956 4.0337 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4863 -3.7268 4.2127 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7102 -2.7479 1.8524 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.2912 -2.2604 4.2858 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.3367 -0.9664 2.1141 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.6625 0.0878 2.9800 C 0 0 1 0 0 0 0 0 0 0 0 0 -10.3418 1.1596 2.2191 C 0 0 1 0 0 0 0 0 0 0 0 0 -11.4329 1.7692 3.0829 C 0 0 2 0 0 0 0 0 0 0 0 0 -12.4191 0.6696 3.4149 C 0 0 1 0 0 0 0 0 0 0 0 0 -11.7393 -0.6598 3.6134 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4515 -0.4217 4.0259 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.0858 1.0542 4.5807 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.0337 2.7540 2.2856 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.3902 2.1631 1.9501 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.4782 -0.1435 0.1791 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.9951 -0.4320 -1.0582 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.3622 0.0298 -1.3844 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.5183 1.4801 -1.7025 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.3047 2.0974 -2.3256 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.0267 1.3726 -1.9808 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.9012 1.8165 -2.8959 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1225 0.0087 -2.0430 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.2056 3.4523 -2.0215 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.6333 1.7217 -2.5300 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.6841 -0.6470 -2.6019 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5133 0.8843 -2.0091 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5259 -0.0036 -3.7803 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3311 1.0861 -3.9597 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4293 0.2568 0.3792 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5982 -0.0519 1.0789 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4937 0.9966 1.0331 C 0 0 1 0 0 0 0 0 0 0 0 0 11.8729 1.5547 2.3781 C 0 0 1 0 0 0 0 0 0 0 0 0 12.5871 2.8670 2.1595 C 0 0 2 0 0 0 0 0 0 0 0 0 13.1845 2.9119 0.7960 C 0 0 1 0 0 0 0 0 0 0 0 0 13.5527 1.5988 0.2022 C 0 0 1 0 0 0 0 0 0 0 0 0 14.9624 1.2223 0.6121 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4350 0.1260 -0.1432 O 0 0 0 0 0 0 0 0 0 0 0 0 12.6577 0.5776 0.3793 O 0 0 0 0 0 0 0 0 0 0 0 0 12.4280 3.7110 -0.0888 O 0 0 0 0 0 0 0 0 0 0 0 0 13.5149 3.1393 3.1677 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7299 1.7907 3.1275 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9958 -2.4866 0.5869 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4576 -2.9708 -0.1864 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7110 -1.9499 -1.0911 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3713 -1.1818 1.5325 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8281 0.2604 0.2695 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5000 -1.5095 0.0584 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1405 -1.1575 -2.1175 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9628 0.5409 -1.6526 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7380 -1.4804 -3.4616 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8386 -2.7690 -1.9441 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2552 -3.1316 -1.1818 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5399 -3.4911 -2.8816 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1732 -1.5208 -0.5354 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5385 0.7458 -0.1661 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1494 1.5517 -2.6889 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9719 2.1231 -1.0127 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2473 -0.0264 -0.2097 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4882 0.5825 -2.6586 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9088 1.8036 0.0428 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4897 2.5533 -1.5186 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5144 2.5240 -0.0062 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5746 1.6716 0.3039 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9569 0.7011 -1.1160 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8753 0.0233 1.8008 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7242 -0.7834 1.2374 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8219 -2.2666 1.4240 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7092 -2.7049 -0.6533 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2161 -1.8571 -1.0882 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1424 -1.7233 -2.9753 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8785 -0.1240 -2.8590 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1352 -0.3488 -3.4079 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2486 -0.9976 -0.0369 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3663 -1.8347 -2.9608 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0198 -2.9487 -1.6363 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1562 -2.4696 -0.5334 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3338 -3.0556 -2.2143 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3563 -0.0874 -3.9170 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8156 -1.8698 -3.9628 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6663 -0.5540 -3.8417 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5563 -0.7917 2.2445 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5482 -2.2010 0.4249 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4964 -0.4352 2.9122 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2329 -3.3566 2.5107 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9097 -1.7349 3.5771 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2108 -4.7606 3.6593 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3362 -3.5489 5.0351 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1678 -4.0629 5.0622 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9222 -3.0199 4.4930 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7645 0.4976 3.4935 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7472 0.7795 1.2750 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9361 2.1944 3.9764 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.1290 0.5530 2.5865 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.2606 -1.1631 4.4761 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.8028 -1.3191 2.7439 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.3856 1.9856 4.4515 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.3147 3.1662 1.7507 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9044 2.3970 2.7675 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0147 -1.5670 -1.1368 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1480 -0.3474 -0.7000 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7251 2.0288 -0.7637 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4121 2.0287 -3.4353 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7375 1.6707 -0.9471 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1364 2.3892 -2.3468 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4519 0.9375 -3.4302 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2458 2.4879 -3.7149 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7221 4.0036 -2.6724 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.2887 0.9887 -2.4564 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7453 -1.6010 -2.4262 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5557 1.2652 -5.0571 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9050 2.0243 -3.5749 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3668 0.9036 -3.5364 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9063 1.1186 0.7922 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7319 0.3726 -0.6736 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0289 1.8174 0.4479 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5149 0.8539 2.9565 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7899 3.6641 2.1831 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1538 3.4900 0.8987 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6180 1.7607 -0.9131 H 0 0 0 0 0 0 0 0 0 0 0 0 15.6622 2.0498 0.3886 H 0 0 0 0 0 0 0 0 0 0 0 0 15.0178 0.9101 1.6706 H 0 0 0 0 0 0 0 0 0 0 0 0 16.0541 -0.4297 0.4261 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4948 4.6368 0.3134 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3752 3.3658 2.7399 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9535 2.2890 3.9298 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 2 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 6 20 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 6 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 30 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 29 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 52 54 1 0 51 55 1 0 50 56 1 0 49 57 1 0 9 58 1 0 5 59 1 6 59 60 1 0 2 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 67 68 1 0 68 69 1 0 67 70 1 0 66 71 1 0 65 72 1 0 64 73 1 0 58 5 1 0 70 63 1 0 25 8 1 0 35 28 1 0 43 38 1 0 54 48 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 1 3 78 1 0 3 79 1 0 4 80 1 0 4 81 1 0 6 82 1 6 7 83 1 0 7 84 1 0 7 85 1 0 8 86 1 1 9 87 1 1 10 88 1 0 10 89 1 0 11 90 1 1 12 91 1 6 13 92 1 0 13 93 1 0 14 94 1 0 16 95 1 0 16 96 1 0 17 97 1 1 18 98 1 0 18 99 1 0 19100 1 0 19101 1 0 21102 1 0 21103 1 0 21104 1 0 22105 1 1 23106 1 0 23107 1 0 24108 1 0 24109 1 0 26110 1 0 26111 1 0 26112 1 0 28113 1 1 29114 1 6 30115 1 1 31116 1 6 32117 1 1 33118 1 0 33119 1 0 34120 1 0 36121 1 0 38122 1 1 39123 1 6 40124 1 1 41125 1 6 42126 1 0 42127 1 0 44128 1 0 45129 1 0 46130 1 0 48131 1 1 49132 1 1 50133 1 1 51134 1 6 52135 1 1 53136 1 0 53137 1 0 53138 1 0 55139 1 0 56140 1 0 57141 1 0 60142 1 0 60143 1 0 60144 1 0 61145 1 0 61146 1 0 63147 1 6 64148 1 1 65149 1 6 66150 1 1 67151 1 6 68152 1 0 68153 1 0 69154 1 0 71155 1 0 72156 1 0 73157 1 0 M END

Standard InCHIKey	ANRCURCEMLFKEB-IYGDEICBSA-N
Standard InCHI	InChI=1S/C51H84O22/c1-21(19-65-45-41(62)39(60)36(57)31(17-52)69-45)9-14-51(64-6)22(2)33-30(73-51)16-28-26-8-7-24-15-25(10-12-49(24,4)27(26)11-13-50(28,33)5)68-48-44(72-47-42(63)38(59)34(55)23(3)67-47)43(37(58)32(18-53)70-48)71-46-40(61)35(56)29(54)20-66-46/h7,21-23,25-48,52-63H,8-20H2,1-6H3/t21-,22+,23+,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](CC[C@]1([C@@H](C)[C@H]2[C@H](C[C@H]3[C@@H]4CC=C5C[C@H](CC[C@]5(C)[C@H]4CC[C@]23C)O[C@H]2[C@@H]([C@H]([C@@H]([C@@H](CO)O2)O)O[C@H]2[C@@H]([C@H]([C@@H](CO2)O)O)O)O[C@H]2[C@@H]([C@@H]([C@H]([C@H](C)O2)O)O)O)O1)OC)CO[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O

Calculated Properties

Physi-Chem Properties

Molecular Weight:	1048.55	Volume:	1004.392 ? Van der Waals volume.
Dense:	1.044	LogP:	1.259 ? The logarithm of the n-octanol/water distribution coefficients.
logD7.4:	2.189 ? The logarithm of the n-octanol/water distribution coefficient at pH=7.4.	LogS:	-4.269 ? The logarithm of aqueous solubility value.
Rotatable Bonds:	15.0	Rigid Bonds:	48.0
TPSA:	335.06 ? Topological Polar Surface Area.	H-Bond Acceptor:	22.0
H-Bond Donor:	12.0	Rings:	9.0
Heavy Atoms:	22.0

MedChem Properties

QED Drug-Likeness Score:	0.081	GASA:	1.0 ? GASA represents the probability of being difficult to synthesize, ranging from 0 to 1.
Synthetic Accessibility Score:	6.812	Fsp³:	0.961
MCE-18:	175.36 ? 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:	0.627	Fluc inhibitor:	0.0 ? The fluc inhibitor value is the probability of being fLuc inhibitors, within the range of 0 to 1.
Blue fluorescence:	0.003 ? 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:	0.295	Promiscuous compounds:	0.01

ADMET Properties (ADMETlab3.0)

ADMET: Absorption

Caco-2 Permeability:	-6.536	MDCK Permeability:	-5.077
Pgp-inhibitor:	0.0	Pgp-substrate:	0.941
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):	0.011
20% Bioavailability (F20%):	0.007	30% Bioavailability (F30%):	0.994
50% Bioavailability (F50%):	1.0

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.0	MRP1:	0.001
Plasma Protein Binding (PPB):	46.165%	Volume Distribution (VD):	-0.405
Fu:	39.25% ? The fraction unbound in plasms.	OATP1B1 inhibitor:	1.0
OATP1B3 inhibitor:	1.0	BCRP inhibitor:	0.114
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:	0.001
CYP3A4-inhibitor:	0.997	CYP3A4-substrate:	1.0
CYP2B6-substrate:	0.0	CYP2C8-inhibitor:	0.976
HLM stability:	0.043 ? 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):

-0.137

Half-life (T1/2):

3.269

ADMET: Toxicity

hERG Blockers:	0.012	hERG Blockers (10um):	0.023
Human Hepatotoxicity (H-HT):	0.427	Drug-induced Liver Injury (DILI):	0.759
AMES Toxicity:	0.823	Rat Oral Acute Toxicity:	0.0
Maximum Recommended Daily Dose:	0.001	Skin Sensitization:	1.0
Carcinogencity:	0.009	Eye Corrosion:	0.0
Eye Irritation:	0.0	Respiratory Toxicity:	0.0
Drug-induced Neurotoxicity:	0.0	Ototoxicity:	1.0
Hematotoxicity:	0.194	Drug-induced Nephrotoxicity:	0.848
Genotoxicity:	0.0	RPMI-8226 Immunitoxicity:	0.242
A549 Cytotoxicity:	0.653	Hek293 Cytotoxicity:	0.562
BCF:	1.652 ? 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:	3.438 ? 48 hour Tetrahymena pyriformis IGC50. The unit of IGC50 is -log10[(mg/L)/(1000*MW)].
LC50DM:	4.702 ? 48 hour Daphnia magna LC50. The unit of LC50DM is -log10[(mg/L)/(1000*MW)].	LC50FM:	3.991 ? 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
NPO9062	Lilium longiflorum Thunb.	Strain	Liliaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[21524113]
NPO7703	Xanthorrhoea preissii	Species	Asphodelaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO9062	Lilium longiflorum Thunb.	Strain	Liliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO8173	Lupinus multiflorus	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO6023	Neurolaena venturana	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO9062	Lilium longiflorum Thunb.	Strain	Liliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO9062	Lilium longiflorum Thunb.	Strain	Liliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO6023	Neurolaena venturana	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO7703	Xanthorrhoea preissii	Species	Asphodelaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO2383	Mimosa acacioides	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO5425	Polygala nyikensis	Species	Polygalaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO10340	Crepis rubra	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO9062	Lilium longiflorum Thunb.	Strain	Liliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO8173	Lupinus multiflorus	Species	Fabaceae	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 NPC47529 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	24213
0.1-0.2	22010
0.2-0.3	2676
0.3-0.4	700
0.4-0.5	102
0.5-0.6	87
0.6-0.7	49
0.7-0.8	0
0.8-0.85	3
0.85-0.9	0
0.9-0.95	1
0.95-1	0

Similarity Score	Similarity Level	Natural Product ID
0.9495	High Similarity	NPC309278
0.8431	Intermediate Similarity	NPC300557
0.8426	Intermediate Similarity	NPC232054
0.8235	Intermediate Similarity	NPC602423
0.7963	Intermediate Similarity	NPC194207
0.7963	Intermediate Similarity	NPC22779
0.7727	Intermediate Similarity	NPC218571
0.7727	Intermediate Similarity	NPC487615
0.7479	Intermediate Similarity	NPC263359
0.7387	Intermediate Similarity	NPC475333
0.7387	Intermediate Similarity	NPC224098
0.7387	Intermediate Similarity	NPC208383
0.7273	Intermediate Similarity	NPC102016
0.7273	Intermediate Similarity	NPC95051
0.7232	Intermediate Similarity	NPC116756
0.7217	Intermediate Similarity	NPC31896
0.7119	Intermediate Similarity	NPC480556
0.7037	Intermediate Similarity	NPC475351
0.7027	Intermediate Similarity	NPC480555
0.7027	Intermediate Similarity	NPC150372
0.6983	Remote Similarity	NPC477811
0.6944	Remote Similarity	NPC113044
0.6944	Remote Similarity	NPC283829
0.6944	Remote Similarity	NPC161676
0.686	Remote Similarity	NPC477808
0.6807	Remote Similarity	NPC470866
0.6803	Remote Similarity	NPC210569
0.6757	Remote Similarity	NPC470433
0.6757	Remote Similarity	NPC46190
0.6757	Remote Similarity	NPC171073
0.6724	Remote Similarity	NPC232611
0.6699	Remote Similarity	NPC181845
0.6695	Remote Similarity	NPC480553
0.6637	Remote Similarity	NPC6806
0.6636	Remote Similarity	NPC14704
0.6606	Remote Similarity	NPC470432
0.6606	Remote Similarity	NPC230507
0.6525	Remote Similarity	NPC249265
0.6525	Remote Similarity	NPC480554
0.6522	Remote Similarity	NPC97700
0.6522	Remote Similarity	NPC30856
0.6508	Remote Similarity	NPC305771
0.6508	Remote Similarity	NPC94072
0.6508	Remote Similarity	NPC169816
0.6491	Remote Similarity	NPC51172
0.6491	Remote Similarity	NPC49032
0.641	Remote Similarity	NPC269297
0.641	Remote Similarity	NPC222202
0.6389	Remote Similarity	NPC206003
0.6389	Remote Similarity	NPC473610
0.6387	Remote Similarity	NPC470864
0.6372	Remote Similarity	NPC473601
0.6293	Remote Similarity	NPC150057
0.6293	Remote Similarity	NPC147753
0.627	Remote Similarity	NPC15918
0.6261	Remote Similarity	NPC248746
0.6261	Remote Similarity	NPC477809
0.6186	Remote Similarity	NPC475319
0.6154	Remote Similarity	NPC475182
0.6148	Remote Similarity	NPC132080
0.6124	Remote Similarity	NPC244431
0.6111	Remote Similarity	NPC224314
0.6102	Remote Similarity	NPC73243
0.6102	Remote Similarity	NPC244086
0.6102	Remote Similarity	NPC84956
0.6087	Remote Similarity	NPC98696
0.6068	Remote Similarity	NPC42171
0.605	Remote Similarity	NPC115165
0.6	Remote Similarity	NPC247037
0.5966	Remote Similarity	NPC294129
0.5935	Remote Similarity	NPC470862
0.5913	Remote Similarity	NPC305423
0.5902	Remote Similarity	NPC232037
0.5897	Remote Similarity	NPC475643
0.5882	Remote Similarity	NPC151134
0.5877	Remote Similarity	NPC125324
0.5859	Remote Similarity	NPC477807
0.582	Remote Similarity	NPC473518
0.582	Remote Similarity	NPC13193
0.5806	Remote Similarity	NPC23808
0.5806	Remote Similarity	NPC87998
0.5781	Remote Similarity	NPC248202
0.5769	Remote Similarity	NPC79900
0.576	Remote Similarity	NPC233433
0.5726	Remote Similarity	NPC108072
0.569	Remote Similarity	NPC141433
0.568	Remote Similarity	NPC476112
0.568	Remote Similarity	NPC83137
0.568	Remote Similarity	NPC307534
0.5669	Remote Similarity	NPC167183
0.5667	Remote Similarity	NPC48886
0.5667	Remote Similarity	NPC94881
0.563	Remote Similarity	NPC485603
0.562	Remote Similarity	NPC128572
0.5606	Remote Similarity	NPC208832
0.5591	Remote Similarity	NPC308140
0.5574	Remote Similarity	NPC184617
0.5565	Remote Similarity	NPC32361
0.554	Remote Similarity	NPC329807
0.5532	Remote Similarity	NPC481189
0.552	Remote Similarity	NPC197003
0.5512	Remote Similarity	NPC256983
0.5492	Remote Similarity	NPC485604
0.5484	Remote Similarity	NPC475550
0.547	Remote Similarity	NPC94272
0.547	Remote Similarity	NPC6295
0.5455	Remote Similarity	NPC220836
0.5447	Remote Similarity	NPC98018
0.5447	Remote Similarity	NPC284104
0.5447	Remote Similarity	NPC103616
0.5447	Remote Similarity	NPC475247
0.5417	Remote Similarity	NPC40440
0.5417	Remote Similarity	NPC486388
0.5385	Remote Similarity	NPC329727
0.5373	Remote Similarity	NPC32707
0.536	Remote Similarity	NPC486386
0.5351	Remote Similarity	NPC477451
0.5339	Remote Similarity	NPC306991
0.5333	Remote Similarity	NPC485605
0.5304	Remote Similarity	NPC250393
0.5294	Remote Similarity	NPC70204
0.5285	Remote Similarity	NPC249553
0.5285	Remote Similarity	NPC471464
0.5285	Remote Similarity	NPC124677
0.5285	Remote Similarity	NPC182900
0.5276	Remote Similarity	NPC254255
0.5268	Remote Similarity	NPC485594
0.525	Remote Similarity	NPC160426
0.5245	Remote Similarity	NPC329820
0.5227	Remote Similarity	NPC94086
0.5227	Remote Similarity	NPC190939
0.5227	Remote Similarity	NPC473817
0.5214	Remote Similarity	NPC19400
0.5197	Remote Similarity	NPC475625
0.5175	Remote Similarity	NPC297348
0.5175	Remote Similarity	NPC249204
0.5175	Remote Similarity	NPC48339
0.5175	Remote Similarity	NPC141769
0.5175	Remote Similarity	NPC477547
0.5164	Remote Similarity	NPC42482
0.5154	Remote Similarity	NPC84111
0.5154	Remote Similarity	NPC287483
0.5154	Remote Similarity	NPC470865
0.5152	Remote Similarity	NPC470867
0.5149	Remote Similarity	NPC473505
0.5106	Remote Similarity	NPC330026
0.5085	Remote Similarity	NPC306131
0.5085	Remote Similarity	NPC211354
0.5085	Remote Similarity	NPC200802
0.5085	Remote Similarity	NPC107188
0.5083	Remote Similarity	NPC485595
0.5079	Remote Similarity	NPC308459
0.5043	Remote Similarity	NPC325828
0.5043	Remote Similarity	NPC177834
0.5039	Remote Similarity	NPC51520
0.5039	Remote Similarity	NPC303069

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC47529 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.5 or Top200).

range	Tanimoto Coefficient
0-0.1	7620
0.1-0.2	1454
0.2-0.3	66
0.3-0.4	6
0.4-0.5	2
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
0.6293	Remote Similarity	NPD8450	Suspended
0.5043	Remote Similarity	NPD8171	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