NPASS Compound

Natural Product: NPC177206

Natural Product ID	NPC177206
Common Name ? The InCHIKey will be temporarily assigned as the "Common Name" if no IUPAC name or alternative short name is available.	QNJFMLSHQKNGEF-JZTQNTNKSA-N
IUPAC Name	n.a.
Synonyms
Synthetic Gene Cluster	n.a.
ChEMBL Identifier	n.a.
PubChem CID	5320678
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 153162 0 0 0 0 0 0 0 0999 V2000 -14.3033 3.7035 1.0506 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.5515 2.6291 0.0169 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.5369 1.2947 0.6847 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.2117 0.7388 1.0272 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.0404 1.3133 0.3336 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4130 0.3835 -0.7092 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.3606 -0.7473 -1.0635 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2275 -0.2495 -0.0299 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5076 0.1404 1.4300 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1469 0.1795 2.0964 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1444 0.3591 1.0140 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1099 -0.7370 0.9072 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4806 -0.9455 2.2596 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3544 -1.9795 2.0884 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3325 -1.3228 1.2097 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0398 -2.0678 1.1975 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9682 -1.1989 0.5688 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5965 -0.0224 -0.1535 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7988 -0.3848 -0.9660 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8698 -1.1092 -0.1932 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2202 -2.4172 -0.8569 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0846 -0.2496 -0.1007 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7601 -0.1107 -1.4348 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2293 -0.3717 -1.3976 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9140 0.4109 -0.3000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9841 1.8397 -0.7181 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1045 -1.8786 -0.2545 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2230 -1.8534 0.1969 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7974 -3.2018 0.4403 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8838 -3.6136 -0.5270 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7817 -2.4851 -0.9490 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3487 -1.2352 -0.1884 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1144 -0.0159 -0.5333 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3914 0.0120 -0.0625 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5117 -0.0026 1.3276 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4913 -1.0564 1.7300 C 0 0 1 0 0 0 0 0 0 0 0 0 6.7777 -0.8127 0.9276 C 0 0 2 0 0 0 0 0 0 0 0 0 7.2463 0.5703 1.2232 C 0 0 2 0 0 0 0 0 0 0 0 0 6.2674 1.3487 2.0813 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9758 1.2850 1.6559 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5465 1.3265 0.0766 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8671 1.7569 0.0552 C 0 0 1 0 0 0 0 0 0 0 0 0 9.6558 1.2419 -1.1174 C 0 0 1 0 0 0 0 0 0 0 0 0 9.4948 2.1741 -2.3026 C 0 0 1 0 0 0 0 0 0 0 0 0 8.3471 3.1285 -2.1549 C 0 0 2 0 0 0 0 0 0 0 0 0 8.2865 3.8136 -0.8281 C 0 0 2 0 0 0 0 0 0 0 0 0 8.8597 5.2131 -0.9073 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9630 3.1428 0.1777 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1263 2.4842 -2.4670 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6656 2.8732 -2.6003 O 0 0 0 0 0 0 0 0 0 0 0 0 11.0031 1.3107 -0.7576 O 0 0 0 0 0 0 0 0 0 0 0 0 11.6334 0.0558 -0.8075 C 0 0 1 0 0 0 0 0 0 0 0 0 12.7875 0.1802 -1.7397 C 0 0 1 0 0 0 0 0 0 0 0 0 14.0305 -0.5388 -1.3498 C 0 0 2 0 0 0 0 0 0 0 0 0 14.1742 -0.8134 0.1101 C 0 0 1 0 0 0 0 0 0 0 0 0 12.8281 -1.3488 0.5912 C 0 0 1 0 0 0 0 0 0 0 0 0 12.9119 -1.8279 2.0180 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7983 -2.9025 2.1032 O 0 0 0 0 0 0 0 0 0 0 0 0 11.9493 -0.2774 0.4956 O 0 0 0 0 0 0 0 0 0 0 0 0 15.1881 -1.7318 0.3026 O 0 0 0 0 0 0 0 0 0 0 0 0 15.1293 0.2719 -1.7188 O 0 0 0 0 0 0 0 0 0 0 0 0 12.3735 -0.3526 -2.9854 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5592 -1.0579 -0.4050 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7762 -1.0177 3.1035 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0052 -1.0460 -0.6537 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0876 -2.8276 -0.7856 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3375 -4.2051 -1.6750 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3185 -3.3560 1.7385 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.9939 1.4160 1.2529 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.2335 2.5810 -0.1920 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.3924 2.6751 -0.9531 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.2226 3.7187 1.2645 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.5738 4.7143 0.6529 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.8508 3.5097 2.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.5265 2.7579 -0.4970 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.1612 0.6024 0.0450 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.1816 1.4126 1.6099 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.0947 0.7956 2.1511 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.2284 -0.3708 0.8391 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1799 0.9665 -1.5986 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.3931 -0.4353 -1.1912 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.2425 -1.6314 -0.4122 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.0194 -1.0960 -2.0832 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1925 -1.3469 -0.1484 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.2040 -0.5555 1.9076 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0590 -0.7172 2.7111 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1273 1.1170 2.7219 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5493 1.3113 1.1357 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5655 -1.6925 0.5819 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0044 -0.0249 2.6531 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1939 -1.3276 2.9887 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8551 -2.1523 3.0819 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7930 -2.8931 1.6813 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1478 -0.3094 1.6298 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0641 -2.9983 0.5961 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7910 -2.3788 2.2296 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3856 -0.7771 1.4162 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8259 0.7896 0.5381 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8358 0.3733 -0.8753 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5269 -1.0066 -1.8632 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1816 0.5718 -1.4066 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6924 -2.4742 -1.8199 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3152 -2.4702 -1.0530 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9303 -3.3049 -0.2652 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7424 0.7514 0.2937 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3098 -0.7725 -2.2089 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5871 0.9264 -1.7825 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4768 -1.4520 -1.2934 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6681 -0.0378 -2.3634 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3501 2.5347 0.0682 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4546 2.0127 -1.7070 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9103 2.1677 -0.8749 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1963 -1.2862 1.1596 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0191 -3.9595 0.3234 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4618 -4.4398 -0.0275 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6439 -2.2461 -2.0412 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3249 -1.4608 0.8697 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5762 0.8525 -0.0816 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1767 0.1109 -1.6457 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5166 -0.1266 1.8234 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1214 -2.0679 1.5418 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4987 -1.5861 1.3255 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1822 0.5141 1.8143 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5842 2.4334 1.9325 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4396 1.1841 3.1595 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3600 1.3636 0.9805 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3759 0.2130 -1.3513 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2728 1.5296 -3.1862 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4699 3.9118 -2.9362 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1951 3.9392 -0.5667 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7406 5.6872 -1.8862 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4618 5.8043 -0.0663 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9677 5.1225 -0.7337 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3691 3.1045 -2.3749 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0851 3.1980 -1.7649 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8438 -0.6648 -1.1419 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0056 1.2622 -1.9894 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1847 -1.4876 -1.9245 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3379 0.1375 0.6370 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5030 -2.1928 -0.0566 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9024 -2.1774 2.3119 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1765 -0.9863 2.6760 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7449 -3.2749 3.0187 H 0 0 0 0 0 0 0 0 0 0 0 0 16.0148 -1.3192 -0.0612 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9377 0.7160 -2.5827 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9459 -1.2213 -2.7710 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1178 -0.4975 -0.9653 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0439 -1.9400 3.4210 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4912 -3.2457 -1.5714 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4826 -3.6097 -2.4433 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8782 -4.1474 1.8171 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.3373 3.6617 -1.4930 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.4641 1.9014 -1.7402 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 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 20 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 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 34 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 38 39 1 0 39 40 1 0 38 41 1 0 41 42 1 0 42 43 1 0 43 44 1 0 44 45 1 0 45 46 1 0 46 47 1 0 46 48 1 0 45 49 1 0 44 50 1 0 43 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 57 58 1 0 56 59 1 0 55 60 1 0 54 61 1 0 53 62 1 0 37 63 1 0 36 64 1 0 32 65 1 0 31 66 1 0 30 67 1 0 29 68 1 0 9 69 1 0 5 70 1 0 70 71 1 0 71 2 1 0 69 5 1 0 25 8 1 0 65 28 1 0 25 11 1 0 40 35 1 0 48 42 1 0 59 52 1 0 22 12 1 0 20 15 1 0 1 72 1 0 1 73 1 0 1 74 1 0 2 75 1 0 3 76 1 0 3 77 1 0 4 78 1 0 4 79 1 0 6 80 1 0 7 81 1 0 7 82 1 0 7 83 1 0 8 84 1 0 9 85 1 0 10 86 1 0 10 87 1 0 11 88 1 0 12 89 1 0 13 90 1 0 13 91 1 0 14 92 1 0 14 93 1 0 15 94 1 0 16 95 1 0 16 96 1 0 17 97 1 0 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 0 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 1 30115 1 1 31116 1 6 32117 1 1 33118 1 0 33119 1 0 35120 1 1 36121 1 6 37122 1 1 38123 1 1 39124 1 0 39125 1 0 42126 1 1 43127 1 6 44128 1 6 45129 1 6 46130 1 1 47131 1 0 47132 1 0 47133 1 0 49134 1 0 50135 1 0 52136 1 6 53137 1 6 54138 1 6 55139 1 1 56140 1 6 57141 1 0 57142 1 0 58143 1 0 60144 1 0 61145 1 0 62146 1 0 63147 1 0 64148 1 0 66149 1 0 67150 1 0 68151 1 0 71152 1 0 71153 1 0 M END

Standard InCHIKey	QNJFMLSHQKNGEF-JZTQNTNKSA-N
Standard InCHI	InChI=1S/C50H82O21/c1-20-8-13-50(64-17-20)21(2)32-28(71-50)15-27-25-7-6-23-14-24(9-11-48(23,4)26(25)10-12-49(27,32)5)66-45-41(60)38(57)35(54)30(68-45)18-62-44-40(59)36(55)31(19-63-44)69-47-43(39(58)33(52)22(3)65-47)70-46-42(61)37(56)34(53)29(16-51)67-46/h20-47,51-61H,6-19H2,1-5H3/t20?,21?,22-,23?,24?,25?,26?,27?,28?,29+,30+,31-,32?,33-,34+,35+,36-,37-,38-,39+,40+,41+,42+,43+,44+,45+,46-,47-,48?,49?,50?/m0/s1
SMILES	CC1CCC2(C(C)C3C(CC4C5CCC6CC(CCC6(C)C5CCC34C)O[C@H]3[C@@H]([C@H]([C@@H]([C@@H](CO[C@H]4[C@@H]([C@H]([C@H](CO4)O[C@H]4[C@@H]([C@@H]([C@H]([C@H](C)O4)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@@H](CO)O4)O)O)O)O)O)O3)O)O)O)O2)OC1

Calculated Properties

Physi-Chem Properties

Molecular Weight:	1018.53	Volume:	972.386 ? Van der Waals volume.
Dense:	1.047	LogP:	1.269 ? The logarithm of the n-octanol/water distribution coefficients.
logD7.4:	1.877 ? The logarithm of the n-octanol/water distribution coefficient at pH=7.4.	LogS:	-3.696 ? The logarithm of aqueous solubility value.
Rotatable Bonds:	10.0	Rigid Bonds:	54.0
TPSA:	314.83 ? Topological Polar Surface Area.	H-Bond Acceptor:	21.0
H-Bond Donor:	11.0	Rings:	10.0
Heavy Atoms:	21.0

MedChem Properties

QED Drug-Likeness Score:	0.114	GASA:	1.0 ? GASA represents the probability of being difficult to synthesize, ranging from 0 to 1.
Synthetic Accessibility Score:	7.122	Fsp³:	1.0
MCE-18:	258.62 ? 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:	0.572	Fluc inhibitor:	0.012 ? The fluc inhibitor value is the probability of being fLuc inhibitors, within the range of 0 to 1.
Blue fluorescence:	0.02 ? The blue fluorescence value is the probability of being blue fluorescence, within the range of 0 to 1	Green fluorescence:	0.033 ? The green fluorescence value is the probability of being green fluorescence, within the range of 0 to 1
Reactive compounds:	0.257	Promiscuous compounds:	0.017

ADMET Properties (ADMETlab3.0)

ADMET: Absorption

Caco-2 Permeability:	-6.287	MDCK Permeability:	-4.952
Pgp-inhibitor:	0.0	Pgp-substrate:	0.042
PAMPA:	0.966 ? 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%):	0.0	30% Bioavailability (F30%):	0.325
50% Bioavailability (F50%):	0.953

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.023	MRP1:	0.953
Plasma Protein Binding (PPB):	57.889%	Volume Distribution (VD):	-0.395
Fu:	29.563% ? The fraction unbound in plasms.	OATP1B1 inhibitor:	0.984
OATP1B3 inhibitor:	1.0	BCRP inhibitor:	0.0
BSEP inhibitor:	0.005

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:	0.014
HLM stability:	0.002 ? 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):

-0.038

Half-life (T1/2):

4.491

ADMET: Toxicity

hERG Blockers:	0.027	hERG Blockers (10um):	0.077
Human Hepatotoxicity (H-HT):	0.697	Drug-induced Liver Injury (DILI):	0.783
AMES Toxicity:	0.965	Rat Oral Acute Toxicity:	0.001
Maximum Recommended Daily Dose:	0.023	Skin Sensitization:	0.999
Carcinogencity:	0.013	Eye Corrosion:	0.0
Eye Irritation:	0.0	Respiratory Toxicity:	0.0
Drug-induced Neurotoxicity:	0.001	Ototoxicity:	1.0
Hematotoxicity:	0.15	Drug-induced Nephrotoxicity:	0.361
Genotoxicity:	0.0	RPMI-8226 Immunitoxicity:	0.378
A549 Cytotoxicity:	0.961	Hek293 Cytotoxicity:	0.845
BCF:	2.009 ? 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:	4.061 ? 48 hour Tetrahymena pyriformis IGC50. The unit of IGC50 is -log10[(mg/L)/(1000*MW)].
LC50DM:	5.357 ? 48 hour Daphnia magna LC50. The unit of LC50DM is -log10[(mg/L)/(1000*MW)].	LC50FM:	4.576 ? 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
NPO6867	Asparagus curillus	Species	Asparagaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO6867	Asparagus curillus	Species	Asparagaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO6867	Asparagus curillus	Species	Asparagaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO6867	Asparagus curillus	Species	Asparagaceae	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 NPC177206 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	27018
0.1-0.2	19352
0.2-0.3	2584
0.3-0.4	650
0.4-0.5	137
0.5-0.6	69
0.6-0.7	30
0.7-0.8	1
0.8-0.85	6
0.85-0.9	1
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Natural Product ID
0.8636	High Similarity	NPC211354
0.809	Intermediate Similarity	NPC477451
0.8068	Intermediate Similarity	NPC297348
0.8068	Intermediate Similarity	NPC249204
0.8068	Intermediate Similarity	NPC48339
0.8068	Intermediate Similarity	NPC141769
0.8068	Intermediate Similarity	NPC477547
0.7849	Intermediate Similarity	NPC107962
0.7667	Intermediate Similarity	NPC177834
0.7447	Intermediate Similarity	NPC107188
0.7423	Intermediate Similarity	NPC160426
0.7396	Intermediate Similarity	NPC6295
0.7283	Intermediate Similarity	NPC325828
0.7204	Intermediate Similarity	NPC234352
0.7157	Intermediate Similarity	NPC128572
0.7083	Intermediate Similarity	NPC19400
0.6875	Remote Similarity	NPC222731
0.6863	Remote Similarity	NPC475643
0.6842	Remote Similarity	NPC294686
0.6804	Remote Similarity	NPC206003
0.6804	Remote Similarity	NPC473610
0.6729	Remote Similarity	NPC475625
0.6702	Remote Similarity	NPC485594
0.6635	Remote Similarity	NPC92890
0.6569	Remote Similarity	NPC113044
0.6569	Remote Similarity	NPC283829
0.6569	Remote Similarity	NPC161676
0.6531	Remote Similarity	NPC250393
0.6505	Remote Similarity	NPC475351
0.6449	Remote Similarity	NPC97700
0.6449	Remote Similarity	NPC184617
0.6449	Remote Similarity	NPC30856
0.6436	Remote Similarity	NPC215408
0.6415	Remote Similarity	NPC471464
0.6396	Remote Similarity	NPC83137
0.6321	Remote Similarity	NPC477809
0.6311	Remote Similarity	NPC195297
0.6214	Remote Similarity	NPC485595
0.6195	Remote Similarity	NPC132080
0.6154	Remote Similarity	NPC141433
0.6122	Remote Similarity	NPC181845
0.6078	Remote Similarity	NPC54619
0.6058	Remote Similarity	NPC125324
0.6055	Remote Similarity	NPC480555
0.6055	Remote Similarity	NPC150372
0.6018	Remote Similarity	NPC470864
0.5982	Remote Similarity	NPC116756
0.5929	Remote Similarity	NPC232037
0.5922	Remote Similarity	NPC306131
0.5922	Remote Similarity	NPC200802
0.5882	Remote Similarity	NPC474399
0.5865	Remote Similarity	NPC264101
0.5842	Remote Similarity	NPC291203
0.5842	Remote Similarity	NPC217205
0.5818	Remote Similarity	NPC51172
0.5818	Remote Similarity	NPC49032
0.5816	Remote Similarity	NPC24960
0.5794	Remote Similarity	NPC14704
0.578	Remote Similarity	NPC470433
0.578	Remote Similarity	NPC46190
0.578	Remote Similarity	NPC171073
0.5776	Remote Similarity	NPC480553
0.5763	Remote Similarity	NPC470866
0.5755	Remote Similarity	NPC470432
0.5755	Remote Similarity	NPC230507
0.5676	Remote Similarity	NPC300557
0.5652	Remote Similarity	NPC194207
0.5652	Remote Similarity	NPC22779
0.5614	Remote Similarity	NPC269297
0.5614	Remote Similarity	NPC222202
0.5603	Remote Similarity	NPC480554
0.5565	Remote Similarity	NPC475333
0.5565	Remote Similarity	NPC224098
0.5565	Remote Similarity	NPC208383
0.5556	Remote Similarity	NPC473774
0.5556	Remote Similarity	NPC481419
0.5556	Remote Similarity	NPC481417
0.5545	Remote Similarity	NPC473601
0.5545	Remote Similarity	NPC202898
0.5538	Remote Similarity	NPC329807
0.5536	Remote Similarity	NPC6806
0.553	Remote Similarity	NPC481189
0.5526	Remote Similarity	NPC475319
0.5524	Remote Similarity	NPC128123
0.551	Remote Similarity	NPC277715
0.5508	Remote Similarity	NPC233433
0.5495	Remote Similarity	NPC602423
0.5489	Remote Similarity	NPC329727
0.5417	Remote Similarity	NPC232054
0.5413	Remote Similarity	NPC70204
0.541	Remote Similarity	NPC480556
0.5391	Remote Similarity	NPC115165
0.5349	Remote Similarity	NPC481190
0.5345	Remote Similarity	NPC475550
0.5323	Remote Similarity	NPC220836
0.531	Remote Similarity	NPC248746
0.5299	Remote Similarity	NPC309278
0.5253	Remote Similarity	NPC144790
0.5253	Remote Similarity	NPC149400
0.5248	Remote Similarity	NPC481420
0.5248	Remote Similarity	NPC481421
0.5242	Remote Similarity	NPC224314
0.5229	Remote Similarity	NPC485601
0.5225	Remote Similarity	NPC305423
0.5169	Remote Similarity	NPC32361
0.5169	Remote Similarity	NPC13193
0.5167	Remote Similarity	NPC476112
0.5167	Remote Similarity	NPC307534
0.513	Remote Similarity	NPC42171
0.5124	Remote Similarity	NPC477811
0.5081	Remote Similarity	NPC94086
0.5081	Remote Similarity	NPC473817
0.5049	Remote Similarity	NPC172838
0.5047	Remote Similarity	NPC210157
0.5041	Remote Similarity	NPC470862

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC177206 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.5 or Top200).

range	Tanimoto Coefficient
0-0.1	7765
0.1-0.2	1310
0.2-0.3	63
0.3-0.4	6
0.4-0.5	4
0.5-0.6	0
0.6-0.7	1
0.7-0.8	1
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
0.7283	Intermediate Similarity	NPD8171	Phase 2
0.6214	Remote Similarity	NPD8170	Phase 2

Bioactivity similarity

Similar Natural Products in NPASS

Similarity level is defined by Bioactivity similarity was calculated based on bioactivity descriptors of compounds. The bioactivity descriptors were calculated by a recently developed AI algorithm Chemical Checker (CC) [Nature Biotechnology, 38:1087–1096, 2020; Nature Communications, 12:3932, 2021], which evaluated bioactivity similarities at five levels:
☉ A: chemistry similarity;
☉ B: biological targets similarity;
☉ C: networks similarity;
☉ D: cell-based bioactivity similarity;
☉ E: similarity based on clinical data.
Those 5 categories of CC bioactivity descriptors were calculated and then subjected to manifold projection using UMAP algorithm, to project all NPs on a 2-Dimensional space. The current NP was highlighted with a small circle in the 2-D map. Below figures: left-to-right, A-to-E.

A: chemistry similarity

B: biological targets similarity

C: networks similarity

D: cell-based bioactivity similarity

E: similarity based on clinical data