NPASS Compound

Natural Product: NPC487505

Natural Product ID	NPC487505
Common Name ? The InCHIKey will be temporarily assigned as the "Common Name" if no IUPAC name or alternative short name is available.	SCEJPXUCZYUIHI-SFEUKYNHSA-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 165173 0 0 0 0 0 0 0 0999 V2000 -5.6699 0.4466 -4.6026 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5593 0.1138 -3.4210 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.6887 -0.7377 -3.9620 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.0572 -1.8355 -2.9969 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.8911 -1.2516 -1.5912 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.4189 -1.0085 -1.3938 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.7734 -0.5819 -2.5140 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1371 -0.2243 -0.2506 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6000 -0.9666 0.7632 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.4283 -0.9023 2.0586 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.9157 -1.9884 2.9757 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.4126 -1.9617 3.1002 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.9506 -0.8947 4.0785 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7782 -1.8523 1.8697 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2183 -0.6563 1.2103 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2431 -0.2835 0.2929 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3854 0.7860 0.6053 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5911 1.3391 1.6968 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2699 1.2810 -0.2561 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9000 2.0485 -1.3830 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5863 1.1360 -2.3361 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5308 0.1677 -2.8664 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2076 -0.7249 -3.8623 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4531 0.9293 -3.5545 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0416 -0.6873 -1.7215 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4206 0.1208 -0.6167 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0151 0.2705 -0.7110 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8752 -0.4493 -1.4225 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3350 -0.2688 -1.4907 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8945 0.4871 -0.3690 C 0 0 2 0 0 0 0 0 0 0 0 0 5.2908 0.0736 0.0755 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4479 -1.3645 0.3971 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1951 0.3780 -1.1320 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2461 1.3883 -0.8259 C 0 0 1 0 0 0 0 0 0 0 0 0 8.0770 0.9640 0.3970 C 0 0 1 0 0 0 0 0 0 0 0 0 7.1516 0.9324 1.5557 C 0 0 2 0 0 0 0 0 0 0 0 0 7.3908 -0.1615 2.5528 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7012 1.0292 1.1422 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7978 1.0349 2.3290 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4538 1.5977 1.8282 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9413 0.6837 0.7379 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4544 -0.5571 1.4348 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7076 1.3453 0.1042 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0701 2.5347 -0.7029 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7632 1.7244 1.2001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5225 2.2780 0.6485 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3963 2.2279 2.3023 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7696 2.2244 3.4952 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2160 3.4673 1.6916 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7453 -0.1887 0.0810 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1081 -0.0032 -0.1029 C 0 0 1 0 0 0 0 0 0 0 0 0 10.8793 -1.0116 0.6839 C 0 0 1 0 0 0 0 0 0 0 0 0 12.3385 -0.5889 0.6507 C 0 0 2 0 0 0 0 0 0 0 0 0 12.7537 -0.4037 -0.7766 C 0 0 1 0 0 0 0 0 0 0 0 0 11.7241 0.3172 -1.6114 C 0 0 1 0 0 0 0 0 0 0 0 0 12.1678 0.2120 -3.0568 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1888 -1.1280 -3.4180 O 0 0 0 0 0 0 0 0 0 0 0 0 10.4523 -0.2290 -1.4584 O 0 0 0 0 0 0 0 0 0 0 0 0 13.9050 0.4232 -0.7966 O 0 0 0 0 0 0 0 0 0 0 0 0 13.1523 -1.5687 1.2295 O 0 0 0 0 0 0 0 0 0 0 0 0 10.4082 -1.1345 1.9678 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1716 1.3241 -1.8975 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4103 -3.2416 2.5510 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2866 -4.0127 3.3216 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6129 -3.5149 4.4351 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.7915 -5.3274 2.8466 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7647 -0.9430 1.9158 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.3436 0.2349 2.4444 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.1648 0.9830 1.4491 C 0 0 1 0 0 0 0 0 0 0 0 0 -10.4233 1.2765 2.2612 C 0 0 1 0 0 0 0 0 0 0 0 0 -11.6622 1.3473 1.4266 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.7698 1.4281 2.2996 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.4229 0.0335 3.1537 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1127 -0.0415 3.5666 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.2538 2.3778 3.0737 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.6058 2.2091 1.1048 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.2714 -2.3072 -0.7343 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2070 -2.9256 -3.1812 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.8114 0.0651 -4.1437 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9423 1.2482 -4.3668 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2579 0.6580 -5.5195 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0505 -0.4841 -4.7628 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9668 1.0623 -3.0409 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4422 -1.1722 -4.9612 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0939 -2.1879 -3.0858 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5317 -0.3826 -1.5313 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0073 -2.0291 -1.1304 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5793 -2.0665 0.4932 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1308 0.0618 2.5702 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3321 -1.7618 3.9889 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1058 -2.9352 3.5309 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9976 -0.4987 3.6827 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7075 -0.0957 4.2068 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7419 -1.3284 5.0708 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2569 0.0615 2.0890 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5877 2.7908 -0.9193 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1644 2.6411 -1.9655 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3913 0.5452 -1.9002 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9285 1.7184 -3.2081 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6998 -0.1474 -4.6799 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9585 -1.3353 -3.3261 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4820 -1.4582 -4.3201 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2258 1.4739 -2.8808 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1529 0.2418 -4.1879 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9432 1.6704 -4.2285 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4517 -1.5019 -2.1263 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9536 -1.1667 -1.3115 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5523 -0.5939 0.3005 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4601 -1.2600 -2.0210 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7585 -1.3126 -1.5861 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5449 0.2753 -2.4649 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0993 1.5411 -0.7909 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5349 -1.5929 1.4788 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7168 -2.0581 -0.0078 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4367 -1.7344 -0.0206 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7419 -0.5540 -1.4580 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6384 0.7043 -2.0109 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9331 2.4263 -0.7799 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8647 1.7729 0.4506 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4986 -0.2431 3.2150 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7201 -1.1107 2.1456 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2058 0.1802 3.2591 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5933 2.0617 0.6860 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5498 0.0352 2.7179 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1562 1.7138 3.1051 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5294 2.6448 1.5649 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7710 1.5039 2.7019 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0517 -0.2465 2.4512 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2366 -1.2896 1.6893 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6839 -1.1293 0.8804 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9222 3.1191 -0.3023 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4044 2.2379 -1.7428 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2677 3.2702 -0.8836 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2093 2.5536 1.8024 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4680 0.8673 1.8499 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4449 3.2263 0.1166 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1364 2.5271 1.5609 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0147 4.2534 2.3127 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4238 1.0246 0.0960 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8493 -1.9943 0.1558 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4096 0.3781 1.1822 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0838 -1.3507 -1.2354 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7208 1.3805 -1.2874 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2210 0.5883 -3.1310 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4989 0.7551 -3.7421 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9074 -1.2454 -4.1023 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1943 0.6464 0.1236 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1053 -1.4065 0.9624 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5284 -2.0634 2.2926 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7317 1.7021 -2.6889 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7798 -6.1149 3.6244 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2075 -5.6130 1.9458 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8436 -5.2009 2.5220 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5355 0.9161 2.8140 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4076 0.3931 0.5421 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.7086 2.2359 0.7880 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.8012 0.4099 0.8429 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.2328 2.2966 2.2337 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6521 -0.8267 2.4931 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1261 0.1536 3.9995 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6600 2.2570 3.9810 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6745 2.3156 1.4227 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8631 -3.1410 -1.0714 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7534 -2.8031 -4.0402 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5997 -0.4170 -4.4439 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 12 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 19 17 1 1 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 22 24 1 0 22 25 1 0 25 26 1 0 26 27 1 0 27 28 2 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 1 1 31 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 36 37 1 1 36 38 1 0 38 39 1 0 39 40 1 0 40 41 1 0 41 42 1 1 41 43 1 0 43 44 1 6 43 45 1 0 45 46 1 0 36 47 1 0 47 48 2 0 47 49 1 0 35 50 1 0 50 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 55 58 1 0 54 59 1 0 53 60 1 0 52 61 1 0 34 62 1 0 11 63 1 0 63 64 1 0 64 65 2 0 64 66 1 0 10 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 73 74 1 0 70 75 1 1 69 76 1 0 5 77 1 0 4 78 1 0 3 79 1 0 7 2 1 0 15 9 1 0 46 19 1 0 58 51 1 0 74 68 1 0 26 19 1 0 43 27 1 0 41 30 1 0 38 31 1 0 1 80 1 0 1 81 1 0 1 82 1 0 2 83 1 1 3 84 1 6 4 85 1 6 5 86 1 6 6 87 1 1 9 88 1 6 10 89 1 1 11 90 1 1 12 91 1 1 13 92 1 0 13 93 1 0 13 94 1 0 15 95 1 1 20 96 1 0 20 97 1 0 21 98 1 0 21 99 1 0 23100 1 0 23101 1 0 23102 1 0 24103 1 0 24104 1 0 24105 1 0 25106 1 0 25107 1 0 26108 1 1 28109 1 0 29110 1 0 29111 1 0 30112 1 6 32113 1 0 32114 1 0 32115 1 0 33116 1 0 33117 1 0 34118 1 1 35119 1 1 37120 1 0 37121 1 0 37122 1 0 38123 1 6 39124 1 0 39125 1 0 40126 1 0 40127 1 0 42128 1 0 42129 1 0 42130 1 0 44131 1 0 44132 1 0 44133 1 0 45134 1 0 45135 1 0 46136 1 0 46137 1 0 49138 1 0 51139 1 1 52140 1 6 53141 1 1 54142 1 6 55143 1 1 56144 1 0 56145 1 0 57146 1 0 59147 1 0 60148 1 0 61149 1 0 62150 1 0 66151 1 0 66152 1 0 66153 1 0 68154 1 1 69155 1 6 71156 1 0 71157 1 0 72158 1 0 73159 1 0 73160 1 0 75161 1 0 76162 1 0 77163 1 0 78164 1 0 79165 1 0 M END

Standard InCHIKey	SCEJPXUCZYUIHI-SFEUKYNHSA-N
Standard InCHI	InChI=1S/C55H86O24/c1-23-32(60)34(62)36(64)43(72-23)77-40-39(76-46-41(66)55(70,21-57)22-71-46)38(74-25(3)58)24(2)73-45(40)79-48(69)54-16-14-49(4,5)18-27(54)26-10-11-30-50(6)19-28(59)42(78-44-37(65)35(63)33(61)29(20-56)75-44)53(9,47(67)68)31(50)12-13-52(30,8)51(26,7)15-17-54/h10,23-24,27-46,56-57,59-66,70H,11-22H2,1-9H3,(H,67,68)/t23-,24-,27-,28-,29+,30+,31+,32-,33+,34+,35-,36+,37+,38-,39-,40+,41-,42-,43-,44-,45-,46-,50+,51+,52+,53-,54-,55+/m0/s1
SMILES	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]1[C@H]([C@H]([C@H](C)O[C@H]1OC(=O)[C@@]12CCC(C)(C)C[C@H]2C2=CC[C@@H]3[C@@]4(C)C[C@@H]([C@@H]([C@](C)([C@@H]4CC[C@@]3(C)[C@]2(C)CC1)C(=O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O)OC(=O)C)O[C@H]1[C@@H]([C@@](CO)(CO1)O)O)O)O)O

Calculated Properties

Physi-Chem Properties

Molecular Weight:	1130.55	Volume:	1083.247 ? Van der Waals volume.
Dense:	1.044	LogP:	0.695 ? The logarithm of the n-octanol/water distribution coefficients.
logD7.4:	1.643 ? The logarithm of the n-octanol/water distribution coefficient at pH=7.4.	LogS:	-4.057 ? The logarithm of aqueous solubility value.
Rotatable Bonds:	14.0	Rigid Bonds:	52.0
TPSA:	377.04 ? Topological Polar Surface Area.	H-Bond Acceptor:	24.0
H-Bond Donor:	12.0	Rings:	9.0
Heavy Atoms:	24.0

MedChem Properties

QED Drug-Likeness Score:	0.065	GASA:	1.0 ? GASA represents the probability of being difficult to synthesize, ranging from 0 to 1.
Synthetic Accessibility Score:	7.022	Fsp³:	0.909
MCE-18:	202.971 ? 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:	0.728	Fluc inhibitor:	0.0 ? The fluc inhibitor value is the probability of being fLuc inhibitors, within the range of 0 to 1.
Blue fluorescence:	0.005 ? 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:	0.19	Promiscuous compounds:	0.455

ADMET Properties (ADMETlab3.0)

ADMET: Absorption

Caco-2 Permeability:	-6.397	MDCK Permeability:	-5.107
Pgp-inhibitor:	0.0	Pgp-substrate:	0.412
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):	0.287
20% Bioavailability (F20%):	0.488	30% Bioavailability (F30%):	0.985
50% Bioavailability (F50%):	1.0

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.0	MRP1:	0.803
Plasma Protein Binding (PPB):	71.34%	Volume Distribution (VD):	-0.409
Fu:	17.242% ? The fraction unbound in plasms.	OATP1B1 inhibitor:	1.0
OATP1B3 inhibitor:	0.999	BCRP inhibitor:	0.0
BSEP inhibitor:	0.0

ADMET: Metabolism

CYP1A2-inhibitor:	0.0	CYP1A2-substrate:	0.0
CYP2C19-inhibitor:	0.0	CYP2C19-substrate:	0.0
CYP2C9-inhibitor:	0.0	CYP2C9-substrate:	0.0
CYP2D6-inhibitor:	0.0	CYP2D6-substrate:	0.0
CYP3A4-inhibitor:	0.0	CYP3A4-substrate:	0.0
CYP2B6-substrate:	0.0	CYP2C8-inhibitor:	0.739
HLM stability:	0.118 ? 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):

-0.339

Half-life (T1/2):

3.178

ADMET: Toxicity

hERG Blockers:	0.001	hERG Blockers (10um):	0.0
Human Hepatotoxicity (H-HT):	0.669	Drug-induced Liver Injury (DILI):	0.86
AMES Toxicity:	0.956	Rat Oral Acute Toxicity:	0.002
Maximum Recommended Daily Dose:	0.001	Skin Sensitization:	1.0
Carcinogencity:	0.058	Eye Corrosion:	0.0
Eye Irritation:	0.0	Respiratory Toxicity:	0.0
Drug-induced Neurotoxicity:	0.0	Ototoxicity:	1.0
Hematotoxicity:	0.778	Drug-induced Nephrotoxicity:	0.998
Genotoxicity:	0.536	RPMI-8226 Immunitoxicity:	0.202
A549 Cytotoxicity:	0.791	Hek293 Cytotoxicity:	0.162
BCF:	0.4 ? 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:	3.619 ? 48 hour Tetrahymena pyriformis IGC50. The unit of IGC50 is -log10[(mg/L)/(1000*MW)].
LC50DM:	5.696 ? 48 hour Daphnia magna LC50. The unit of LC50DM is -log10[(mg/L)/(1000*MW)].	LC50FM:	4.629 ? 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
NPO41013	Polygala flavescens ssp. flavescens	Strain	Polygalaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[28692289]

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
Individual protein	1

Molecular-level activity

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT644	Individual protein	L-lactate dehydrogenase A chain	Homo sapiens	IC50	>	500000.0	nM	PMID[28692289]

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 NPC487505 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	21998
0.1-0.2	23595
0.2-0.3	3242
0.3-0.4	716
0.4-0.5	256
0.5-0.6	39
0.6-0.7	7
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	Natural Product ID
0.686	Remote Similarity	NPC475899
0.6615	Remote Similarity	NPC478824
0.6519	Remote Similarity	NPC478822
0.6515	Remote Similarity	NPC478825
0.6231	Remote Similarity	NPC484942
0.6216	Remote Similarity	NPC209894
0.6031	Remote Similarity	NPC473645
0.5827	Remote Similarity	NPC213952
0.5766	Remote Similarity	NPC478823
0.5683	Remote Similarity	NPC480417
0.5591	Remote Similarity	NPC96641
0.5591	Remote Similarity	NPC163183
0.5484	Remote Similarity	NPC46665
0.5447	Remote Similarity	NPC112352
0.5441	Remote Similarity	NPC480418
0.544	Remote Similarity	NPC475591
0.544	Remote Similarity	NPC236870
0.5433	Remote Similarity	NPC114484
0.5426	Remote Similarity	NPC187290
0.542	Remote Similarity	NPC300419
0.5414	Remote Similarity	NPC257211
0.5397	Remote Similarity	NPC609763
0.5373	Remote Similarity	NPC191827
0.536	Remote Similarity	NPC251768
0.5323	Remote Similarity	NPC192791
0.5271	Remote Similarity	NPC301449
0.5271	Remote Similarity	NPC481079
0.5271	Remote Similarity	NPC601290
0.5267	Remote Similarity	NPC75287
0.5214	Remote Similarity	NPC477463
0.5211	Remote Similarity	NPC267694
0.518	Remote Similarity	NPC258617
0.5172	Remote Similarity	NPC480422
0.5161	Remote Similarity	NPC473884
0.5161	Remote Similarity	NPC157868
0.5145	Remote Similarity	NPC484943
0.5135	Remote Similarity	NPC475368
0.5118	Remote Similarity	NPC40775
0.5118	Remote Similarity	NPC159309
0.5118	Remote Similarity	NPC86222
0.5105	Remote Similarity	NPC142151
0.5088	Remote Similarity	NPC167383
0.5081	Remote Similarity	NPC150400
0.5079	Remote Similarity	NPC242840
0.507	Remote Similarity	NPC33068
0.5036	Remote Similarity	NPC57484

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC487505 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.5 or Top200).

range	Tanimoto Coefficient
0-0.1	6751
0.1-0.2	2343
0.2-0.3	53
0.3-0.4	3
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