NPASS Compound

Natural Product: NPC78558

Natural Product ID	NPC78558
Common Name ? The InCHIKey will be temporarily assigned as the "Common Name" if no IUPAC name or alternative short name is available.	OJBSJPFDQZUALV-OVCVUDTOSA-N
IUPAC Name	n.a.
Synonyms
Synthetic Gene Cluster	n.a.
ChEMBL Identifier	n.a.
PubChem CID	52931514
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 156163 0 0 0 0 0 0 0 0999 V2000 9.1325 -4.1069 3.1645 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8209 -2.8376 2.3057 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4292 -1.8024 3.2989 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0399 -0.4617 2.7912 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8506 -0.5245 1.9021 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3360 -1.6438 1.6733 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2746 0.6132 1.3073 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1640 0.4334 0.4995 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8650 1.0192 1.1358 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0462 1.0105 -0.0926 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6368 1.4320 -0.0555 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9745 0.7446 1.0977 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4826 0.8639 0.9668 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0871 0.9789 -0.2000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5902 1.0964 -0.2918 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1040 -0.0945 -1.0950 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3274 -0.2547 -2.3769 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8484 -0.2783 -2.2175 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3913 0.9961 -1.5176 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8482 2.2327 -2.2600 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0797 0.9547 -1.4101 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8278 1.7252 -2.4642 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3038 1.4689 -2.4326 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9278 1.7438 -1.0703 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9336 3.2119 -0.7574 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2192 1.0772 -0.8613 C 0 0 1 0 0 0 0 0 0 0 0 0 6.4293 1.8673 -1.0829 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0989 1.5727 -2.0585 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9317 2.9816 -0.2576 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4325 -0.0246 -1.3956 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2033 -0.9971 -0.8374 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.2173 -0.4061 0.0888 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0514 -1.4489 0.7792 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.5571 -2.4169 -0.2891 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.3847 -2.9621 -1.0044 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8042 -4.0316 -1.9688 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6712 -3.5085 -2.9184 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7548 -1.9288 -1.7054 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.4246 -3.3413 0.2689 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.7347 -3.2523 -0.0763 C 0 0 1 0 0 0 0 0 0 0 0 0 -10.2290 -4.5600 -0.6119 C 0 0 1 0 0 0 0 0 0 0 0 0 -11.5010 -5.0414 0.0666 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.4778 -3.8769 0.0458 C 0 0 2 0 0 0 0 0 0 0 0 0 -11.8171 -2.6641 0.6719 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.6268 -2.1331 1.8293 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5115 -2.9508 1.0604 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.5432 -4.2404 0.8609 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.2364 -5.3398 1.3957 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.4183 -4.4854 -2.0030 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.1594 -0.9039 1.4136 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7178 0.5553 0.9521 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2318 1.8073 0.7324 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.0572 2.3578 1.8745 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.0321 3.8616 1.9472 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9558 4.5285 0.6143 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.0480 3.7718 -0.2914 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1669 4.7060 -1.0891 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3057 2.7689 0.3583 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5900 5.8669 0.7588 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0724 4.3242 2.8493 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6163 1.8863 3.1180 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1029 -2.4641 1.5953 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8970 -1.3633 0.8109 O 0 0 0 0 0 0 0 0 0 0 0 0 11.0527 -0.9708 0.1291 C 0 0 1 0 0 0 0 0 0 0 0 0 10.7075 -0.8812 -1.3402 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6483 0.0320 -2.0976 C 0 0 2 0 0 0 0 0 0 0 0 0 12.8509 0.4428 -1.3033 C 0 0 1 0 0 0 0 0 0 0 0 0 12.5716 0.7600 0.1274 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6848 2.2421 0.4489 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6884 2.9765 -0.2104 O 0 0 0 0 0 0 0 0 0 0 0 0 11.3123 0.3506 0.5600 O 0 0 0 0 0 0 0 0 0 0 0 0 13.8220 -0.5712 -1.4104 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9793 1.1171 -2.6682 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4381 -0.3014 -1.4039 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0031 -3.8592 3.8055 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3748 -4.9540 2.5064 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2215 -4.2955 3.7378 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0799 -3.1061 1.5625 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2796 -1.6539 4.0184 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5675 -2.1531 3.9491 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8953 0.0321 2.2830 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8138 0.2457 3.6488 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9010 -0.6647 0.4332 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1498 1.9741 1.5592 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5109 0.3532 1.9256 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0419 -0.0644 -0.4555 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4053 2.4881 0.0062 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3124 1.2744 2.0267 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3133 -0.3096 1.2216 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1116 0.8592 1.8687 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0200 1.0430 0.7246 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8951 2.0631 -0.7309 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8763 -0.9965 -0.4561 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6530 0.4821 -3.1415 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6185 -1.2500 -2.8109 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3918 -0.3920 -3.2049 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6038 -1.1236 -1.5336 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9111 2.2604 -2.4932 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3098 2.3867 -3.2197 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6644 3.0966 -1.5578 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4507 -0.1112 -1.4970 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4871 1.4690 -3.4920 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6897 2.8154 -2.2349 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7710 2.1883 -3.1592 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5995 0.4565 -2.7263 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9295 3.6533 -0.5982 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3558 3.8162 -1.6069 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4897 3.3976 0.1810 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2446 0.2002 -1.5865 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6618 3.9896 -0.6320 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0634 2.9707 -0.2828 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7177 2.8578 0.8393 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5011 -1.6184 -0.1999 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9486 0.1371 -0.5853 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4328 -1.9468 1.5453 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1529 -1.7800 -0.9709 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5755 -3.3342 -0.3038 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3251 -4.8719 -1.4675 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9222 -4.4720 -2.5069 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1828 -3.3903 -3.7662 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9466 -2.4559 -0.8474 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4285 -5.3416 -0.4615 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.9062 -5.8887 -0.5092 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.8526 -3.6572 -0.9523 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.7629 -1.8662 -0.0951 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.7160 -2.3186 1.5969 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.5503 -1.0315 1.9553 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.4445 -2.6761 2.7752 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.3658 -3.8790 0.4614 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.9493 -5.9196 1.7779 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8341 -3.5938 -2.1693 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7125 -0.4123 0.7589 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9537 1.7310 -0.1338 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1222 2.0370 1.7885 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0197 4.1766 2.3995 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9952 4.5375 0.1780 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6653 3.2211 -1.0561 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8245 4.2550 -2.0297 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3496 5.1344 -0.4728 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8155 5.5711 -1.3705 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3869 6.4340 0.8084 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2701 4.6476 2.3797 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8437 2.4578 3.3610 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8794 -2.2840 2.3970 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5190 -3.3301 1.0242 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9195 -1.6199 0.3432 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6116 -1.8789 -1.8165 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0304 -0.5697 -2.9737 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2927 1.3440 -1.7841 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3051 0.2451 0.7802 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4634 2.3183 1.5539 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6912 2.6472 0.2721 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8498 2.8702 0.3255 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2549 -0.5382 -2.3133 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5651 1.8940 -2.7384 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2511 0.2669 -0.6024 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 2 0 5 7 1 0 7 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 2 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 6 19 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 1 24 26 1 0 26 27 1 0 27 28 2 0 27 29 1 0 16 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 35 38 1 0 34 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 44 46 1 0 43 47 1 0 42 48 1 0 41 49 1 0 33 50 1 0 32 51 1 0 51 52 1 0 52 53 1 0 53 54 1 0 54 55 1 0 55 56 1 0 56 57 1 0 56 58 1 0 55 59 1 0 54 60 1 0 53 61 1 0 2 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 69 70 1 0 68 71 1 0 67 72 1 0 66 73 1 0 65 74 1 0 26 8 1 0 38 31 1 0 46 40 1 0 58 52 1 0 71 64 1 0 24 10 1 0 21 11 1 0 19 14 1 0 1 75 1 0 1 76 1 0 1 77 1 0 2 78 1 0 3 79 1 0 3 80 1 0 4 81 1 0 4 82 1 0 8 83 1 6 9 84 1 0 9 85 1 0 10 86 1 6 11 87 1 1 12 88 1 0 12 89 1 0 13 90 1 0 15 91 1 0 15 92 1 0 16 93 1 1 17 94 1 0 17 95 1 0 18 96 1 0 18 97 1 0 20 98 1 0 20 99 1 0 20100 1 0 21101 1 6 22102 1 0 22103 1 0 23104 1 0 23105 1 0 25106 1 0 25107 1 0 25108 1 0 26109 1 6 29110 1 0 29111 1 0 29112 1 0 31113 1 1 32114 1 0 33115 1 1 34116 1 6 35117 1 0 36118 1 0 36119 1 0 37120 1 0 40121 1 6 41122 1 6 42123 1 0 43124 1 6 44125 1 0 45126 1 0 45127 1 0 45128 1 0 47129 1 0 48130 1 0 49131 1 0 50132 1 0 52133 1 6 53134 1 6 54135 1 0 55136 1 6 56137 1 0 57138 1 0 57139 1 0 57140 1 0 59141 1 0 60142 1 0 61143 1 0 62144 1 0 62145 1 0 64146 1 6 65147 1 0 66148 1 6 67149 1 6 68150 1 0 69151 1 0 69152 1 0 70153 1 0 72154 1 0 73155 1 0 74156 1 0 M END

Standard InCHIKey	OJBSJPFDQZUALV-OVCVUDTOSA-N
Standard InCHI	InChI=1S/C51H82O23/c1-20(19-66-46-40(62)39(61)36(58)30(17-52)71-46)7-10-32(55)70-29-16-28-26-9-8-24-15-25(11-13-50(24,5)27(26)12-14-51(28,6)33(29)21(2)54)69-49-45(74-48-42(64)38(60)35(57)23(4)68-48)43(65)44(31(18-53)72-49)73-47-41(63)37(59)34(56)22(3)67-47/h8,20,22-23,25-31,33-49,52-53,56-65H,7,9-19H2,1-6H3/t20?,22?,23?,25-,26+,27-,28-,29-,30?,31?,33-,34-,35-,36+,37?,38?,39-,40?,41+,42-,43-,44+,45?,46+,47-,48-,49+,50-,51-/m0/s1
SMILES	CC(CCC(=O)O[C@H]1C[C@H]2[C@@H]3CC=C4C[C@H](CC[C@]4(C)[C@H]3CC[C@]2(C)[C@H]1C(=O)C)O[C@H]1C([C@H]([C@@H](C(CO)O1)O[C@H]1[C@@H](C([C@H](C(C)O1)O)O)O)O)O[C@H]1[C@H](C([C@H](C(C)O1)O)O)O)CO[C@H]1C([C@H]([C@@H](C(CO)O1)O)O)O

Calculated Properties

Physi-Chem Properties

Molecular Weight:	1062.52	Volume:	1016.466 ? Van der Waals volume.
Dense:	1.045	LogP:	1.053 ? The logarithm of the n-octanol/water distribution coefficients.
logD7.4:	1.966 ? The logarithm of the n-octanol/water distribution coefficient at pH=7.4.	LogS:	-4.169 ? The logarithm of aqueous solubility value.
Rotatable Bonds:	17.0	Rigid Bonds:	46.0
TPSA:	359.97 ? Topological Polar Surface Area.	H-Bond Acceptor:	23.0
H-Bond Donor:	12.0	Rings:	8.0
Heavy Atoms:	23.0

MedChem Properties

QED Drug-Likeness Score:	0.058	GASA:	1.0 ? GASA represents the probability of being difficult to synthesize, ranging from 0 to 1.
Synthetic Accessibility Score:	6.701	Fsp³:	0.922
MCE-18:	162.857 ? 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:	0.61	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:	0.001 ? The green fluorescence value is the probability of being green fluorescence, within the range of 0 to 1
Reactive compounds:	0.163	Promiscuous compounds:	0.009

ADMET Properties (ADMETlab3.0)

ADMET: Absorption

Caco-2 Permeability:	-6.572	MDCK Permeability:	-5.086
Pgp-inhibitor:	0.0	Pgp-substrate:	1.0
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):	0.383
20% Bioavailability (F20%):	0.884	30% Bioavailability (F30%):	0.999
50% Bioavailability (F50%):	1.0

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.0	MRP1:	0.733
Plasma Protein Binding (PPB):	43.862%	Volume Distribution (VD):	-0.465
Fu:	43.211% ? The fraction unbound in plasms.	OATP1B1 inhibitor:	0.996
OATP1B3 inhibitor:	1.0	BCRP inhibitor:	0.005
BSEP inhibitor:	0.0

ADMET: Metabolism

CYP1A2-inhibitor:	0.0	CYP1A2-substrate:	0.0
CYP2C19-inhibitor:	0.003	CYP2C19-substrate:	0.0
CYP2C9-inhibitor:	0.0	CYP2C9-substrate:	0.0
CYP2D6-inhibitor:	0.0	CYP2D6-substrate:	0.001
CYP3A4-inhibitor:	0.394	CYP3A4-substrate:	1.0
CYP2B6-substrate:	0.0	CYP2C8-inhibitor:	0.007
HLM stability:	0.359 ? 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):

0.106

Half-life (T1/2):

2.451

ADMET: Toxicity

hERG Blockers:	0.031	hERG Blockers (10um):	0.062
Human Hepatotoxicity (H-HT):	0.554	Drug-induced Liver Injury (DILI):	0.962
AMES Toxicity:	0.954	Rat Oral Acute Toxicity:	0.007
Maximum Recommended Daily Dose:	0.013	Skin Sensitization:	1.0
Carcinogencity:	0.037	Eye Corrosion:	0.0
Eye Irritation:	0.0	Respiratory Toxicity:	0.002
Drug-induced Neurotoxicity:	0.001	Ototoxicity:	1.0
Hematotoxicity:	0.576	Drug-induced Nephrotoxicity:	0.688
Genotoxicity:	0.081	RPMI-8226 Immunitoxicity:	0.262
A549 Cytotoxicity:	0.741	Hek293 Cytotoxicity:	0.713
BCF:	0.432 ? 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:	3.4 ? 48 hour Tetrahymena pyriformis IGC50. The unit of IGC50 is -log10[(mg/L)/(1000*MW)].
LC50DM:	5.393 ? 48 hour Daphnia magna LC50. The unit of LC50DM is -log10[(mg/L)/(1000*MW)].	LC50FM:	4.175 ? 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
NPO10541	Dioscorea spongiosa	Species	Dioscoreaceae	Eukaryota	rhizomes	n.a.	n.a.	PMID[12762799]
NPO10541	Dioscorea spongiosa	Species	Dioscoreaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO10541	Dioscorea spongiosa	Species	Dioscoreaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO10541	Dioscorea spongiosa	Species	Dioscoreaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO10541	Dioscorea spongiosa	Species	Dioscoreaceae	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 NPC78558 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	20774
0.1-0.2	24447
0.2-0.3	3324
0.3-0.4	1103
0.4-0.5	123
0.5-0.6	33
0.6-0.7	33
0.7-0.8	0
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	1

Similarity Score	Similarity Level	Natural Product ID
1.0	High Similarity	NPC475182
0.7921	Intermediate Similarity	NPC73243
0.7921	Intermediate Similarity	NPC244086
0.7921	Intermediate Similarity	NPC84956
0.7767	Intermediate Similarity	NPC247037
0.7619	Intermediate Similarity	NPC194207
0.7619	Intermediate Similarity	NPC22779
0.7547	Intermediate Similarity	NPC249265
0.7477	Intermediate Similarity	NPC23808
0.7477	Intermediate Similarity	NPC87998
0.7339	Intermediate Similarity	NPC308140
0.7308	Intermediate Similarity	NPC480555
0.7308	Intermediate Similarity	NPC150372
0.7273	Intermediate Similarity	NPC232054
0.72	Intermediate Similarity	NPC94272
0.7019	Intermediate Similarity	NPC470433
0.7019	Intermediate Similarity	NPC46190
0.7019	Intermediate Similarity	NPC171073
0.6944	Remote Similarity	NPC486386
0.6923	Remote Similarity	NPC98696
0.6881	Remote Similarity	NPC475333
0.6881	Remote Similarity	NPC224098
0.6881	Remote Similarity	NPC208383
0.6818	Remote Similarity	NPC254255
0.6786	Remote Similarity	NPC480553
0.6759	Remote Similarity	NPC102016
0.6759	Remote Similarity	NPC95051
0.6636	Remote Similarity	NPC248746
0.6636	Remote Similarity	NPC269297
0.6636	Remote Similarity	NPC222202
0.6607	Remote Similarity	NPC480554
0.6531	Remote Similarity	NPC165439
0.6496	Remote Similarity	NPC480556
0.646	Remote Similarity	NPC218571
0.646	Remote Similarity	NPC487615
0.6449	Remote Similarity	NPC486388
0.6429	Remote Similarity	NPC309278
0.6422	Remote Similarity	NPC42171
0.6381	Remote Similarity	NPC306991
0.633	Remote Similarity	NPC122819
0.6283	Remote Similarity	NPC13193
0.6262	Remote Similarity	NPC113044
0.6262	Remote Similarity	NPC283829
0.6262	Remote Similarity	NPC161676
0.6167	Remote Similarity	NPC224314
0.6154	Remote Similarity	NPC287885
0.6126	Remote Similarity	NPC300557
0.6126	Remote Similarity	NPC124677
0.6116	Remote Similarity	NPC477808
0.6091	Remote Similarity	NPC265275
0.6083	Remote Similarity	NPC248202
0.5982	Remote Similarity	NPC6806
0.5963	Remote Similarity	NPC305423
0.5946	Remote Similarity	NPC602423
0.5893	Remote Similarity	NPC477809
0.5818	Remote Similarity	NPC470748
0.578	Remote Similarity	NPC470432
0.578	Remote Similarity	NPC230507
0.5726	Remote Similarity	NPC32361
0.5636	Remote Similarity	NPC6295
0.5524	Remote Similarity	NPC181845
0.5517	Remote Similarity	NPC150057
0.5517	Remote Similarity	NPC147753
0.5439	Remote Similarity	NPC40440
0.5405	Remote Similarity	NPC295980
0.5398	Remote Similarity	NPC14704
0.5398	Remote Similarity	NPC600116
0.5364	Remote Similarity	NPC19400
0.5299	Remote Similarity	NPC48886
0.5299	Remote Similarity	NPC94881
0.5285	Remote Similarity	NPC477811
0.525	Remote Similarity	NPC475550
0.5221	Remote Similarity	NPC15249
0.5221	Remote Similarity	NPC485595
0.5221	Remote Similarity	NPC25455
0.5189	Remote Similarity	NPC486114
0.5185	Remote Similarity	NPC272015
0.5133	Remote Similarity	NPC485601
0.5094	Remote Similarity	NPC242748
0.5089	Remote Similarity	NPC476538
0.5089	Remote Similarity	NPC476539
0.5081	Remote Similarity	NPC486383
0.5043	Remote Similarity	NPC141433
0.5043	Remote Similarity	NPC195297

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC78558 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.5 or Top200).

range	Tanimoto Coefficient
0-0.1	7155
0.1-0.2	1878
0.2-0.3	105
0.3-0.4	9
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
0.633	Remote Similarity	NPD8449	Approved
0.5517	Remote Similarity	NPD8450	Suspended

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