NPASS Compound

Natural Product: NPC58930

Natural Product ID	NPC58930
Common Name ? The InCHIKey will be temporarily assigned as the "Common Name" if no IUPAC name or alternative short name is available.	OZIHYFWYFUSXIS-YORMGNCDSA-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 153162 0 0 0 0 0 0 0 0999 V2000 13.0577 4.3164 1.0769 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6859 3.1660 0.1656 C 0 0 1 0 0 0 0 0 0 0 0 0 12.2421 2.0178 1.0451 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2888 1.1704 0.2658 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0363 1.9376 -0.0930 C 0 0 2 0 0 0 0 0 0 0 0 0 9.0808 1.8009 1.0876 C 0 0 1 0 0 0 0 0 0 0 0 0 9.2442 3.0461 1.9336 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7296 1.8771 0.4295 C 0 0 1 0 0 0 0 0 0 0 0 0 8.0327 1.7133 -1.0383 C 0 0 2 0 0 0 0 0 0 0 0 0 7.0781 0.6242 -1.5496 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9913 0.6834 -0.5200 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0475 -0.4819 -0.5146 C 0 0 2 0 0 0 0 0 0 0 0 0 4.1051 -0.2697 -1.7101 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9590 -1.2055 -1.5638 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6301 -1.8461 -0.4629 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4373 -2.7698 -0.4534 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5395 -2.2651 0.6530 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3134 -2.5308 1.9499 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5058 -1.6375 2.0212 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4014 -1.6954 0.8018 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2558 -2.9394 0.9394 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1935 -0.4345 0.7070 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9309 -0.1536 1.9796 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8538 1.0269 1.8636 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8260 0.7488 0.7450 C 0 0 2 0 0 0 0 0 0 0 0 0 7.5211 -0.5461 1.0383 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6621 -2.9294 0.7561 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7610 -2.0927 0.6960 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6583 -2.5851 -0.4182 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6360 -1.4936 -0.7020 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.1237 -0.8788 0.5636 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.7229 -1.5503 1.8264 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.8340 -2.4774 2.3169 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0690 -1.8338 2.2733 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4993 -2.1524 1.8571 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8498 0.5050 0.6153 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0054 1.2746 0.6006 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.1740 2.1439 1.8148 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.2715 3.1639 1.4856 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.2150 2.5865 0.4542 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.4401 2.3631 -0.8321 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.0246 1.1664 -1.5739 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1033 2.0528 -0.5605 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.2149 3.5266 0.2185 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.4854 2.9759 0.4302 C 0 0 1 0 0 0 0 0 0 0 0 0 -10.2770 3.6671 1.4802 C 0 0 1 0 0 0 0 0 0 0 0 0 -11.2491 4.6943 1.0094 C 0 0 1 0 0 0 0 0 0 0 0 0 -11.6757 4.5461 -0.4277 C 0 0 2 0 0 0 0 0 0 0 0 0 -10.5061 4.1227 -1.2994 C 0 0 2 0 0 0 0 0 0 0 0 0 -11.0200 3.9675 -2.7019 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0962 2.8895 -0.8167 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.1831 5.7436 -0.9123 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.4220 4.5717 1.7744 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.9365 2.7070 2.2726 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9808 3.3573 2.6670 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5922 1.3669 2.8784 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6683 -1.8624 -1.5622 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8647 -2.9122 -1.5178 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9797 -4.2287 -1.8865 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4979 -4.4142 -3.2928 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6436 -5.4542 -4.0108 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6617 -6.6867 -3.1355 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1081 -6.3272 -1.7700 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1258 -6.7252 -0.7256 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7884 -4.9592 -1.7039 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9245 -7.6871 -3.7457 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2622 -5.7393 -5.2177 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8112 -4.8686 -3.2864 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3554 1.3834 -1.1785 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3233 3.2516 -0.3703 O 0 0 0 0 0 0 0 0 0 0 0 0 11.6013 3.4961 -0.8033 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8509 3.9039 1.7661 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2031 4.5774 1.7016 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5196 5.1584 0.5446 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6065 2.8705 -0.4172 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7740 2.4459 1.9364 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1301 1.4164 1.3425 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0448 0.2709 0.9033 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8222 0.8470 -0.6630 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2533 0.9052 1.6804 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6340 2.8231 2.9454 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2451 3.5430 2.1112 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8686 3.8145 1.4774 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2018 2.8236 0.6572 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7533 2.6436 -1.5747 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5926 -0.3727 -1.4874 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7521 0.8048 -2.5766 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4650 1.6533 -0.6241 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5723 -1.4177 -0.6999 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6846 0.7652 -1.6377 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6257 -0.4322 -2.6661 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3446 -1.3626 -2.4626 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9920 -2.7733 -1.4444 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8375 -3.7650 -0.1357 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4550 -1.1728 0.5464 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6211 -2.2285 2.7634 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5965 -3.6009 2.0203 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2115 -0.5880 2.1458 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1450 -2.0122 2.8748 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8721 -2.9278 1.8441 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5176 -3.7897 1.0445 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8048 -3.1656 0.0050 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4446 0.3971 0.5751 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4134 -1.0469 2.4214 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1469 0.1522 2.7362 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4423 1.0739 2.8027 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2674 1.9376 1.7018 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7776 -1.3675 0.9416 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8228 -0.5528 2.1173 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3445 -0.7870 0.3667 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4780 -1.0250 0.5623 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2182 -3.4726 -0.0533 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0538 -0.6960 -1.2527 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2519 -0.9449 0.5214 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6857 -0.7407 2.6181 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5605 -2.7429 3.3579 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8446 -3.3859 1.7109 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7950 -2.4661 2.1488 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8835 0.5762 0.5677 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2342 2.6470 2.1233 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8376 4.1201 1.1651 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6234 1.6116 0.7572 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5570 3.2376 -1.4958 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1953 0.7793 -2.2323 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8269 1.4636 -2.2766 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2819 0.3435 -0.9023 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3642 1.8913 0.7528 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5423 4.1725 2.1674 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8646 5.7228 1.2146 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.4198 3.7248 -0.4952 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7419 4.9153 -1.2148 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2639 4.3277 -3.4237 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.3092 2.8977 -2.9218 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.9447 4.5809 -2.8537 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.1243 5.8452 -0.6022 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.4691 5.2381 2.4911 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4479 3.1971 2.9872 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5409 3.9910 3.2903 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1470 1.6261 3.7366 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3103 -2.2935 -2.3747 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7046 -4.7002 -1.1922 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4376 -3.4936 -3.9097 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6097 -5.0890 -4.1846 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7119 -7.0200 -3.0483 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1815 -6.9011 -1.6403 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9871 -7.7917 -0.4380 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1801 -6.6772 -1.1303 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1004 -6.1063 0.1782 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0578 -7.6282 -4.7154 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2113 -5.5289 -5.1602 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3601 -4.3583 -3.9415 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7992 3.0614 -1.8264 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6609 4.6087 -0.9841 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 1 20 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 1 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 36 37 1 0 37 38 1 0 38 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 1 0 40 44 1 0 44 45 1 0 45 46 1 0 46 47 1 0 47 48 1 0 48 49 1 0 49 50 1 0 49 51 1 0 48 52 1 0 47 53 1 0 46 54 1 0 39 55 1 0 38 56 1 0 30 57 1 0 29 58 1 0 58 59 1 0 59 60 1 0 60 61 1 0 61 62 1 0 62 63 1 0 63 64 1 0 63 65 1 0 62 66 1 0 61 67 1 0 60 68 1 0 9 69 1 0 5 70 1 6 70 71 1 0 71 2 1 0 69 5 1 0 25 8 1 0 35 28 1 0 43 37 1 0 51 45 1 0 65 59 1 0 25 11 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 6 3 76 1 0 3 77 1 0 4 78 1 0 4 79 1 0 6 80 1 1 7 81 1 0 7 82 1 0 7 83 1 0 8 84 1 6 9 85 1 6 10 86 1 0 10 87 1 0 11 88 1 6 12 89 1 6 13 90 1 0 13 91 1 0 14 92 1 0 16 93 1 0 16 94 1 0 17 95 1 6 18 96 1 0 18 97 1 0 19 98 1 0 19 99 1 0 21100 1 0 21101 1 0 21102 1 0 22103 1 6 23104 1 0 23105 1 0 24106 1 0 24107 1 0 26108 1 0 26109 1 0 26110 1 0 28111 1 6 29112 1 1 30113 1 6 31114 1 6 32115 1 1 33116 1 0 33117 1 0 34118 1 0 37119 1 6 38120 1 1 39121 1 6 40122 1 1 41123 1 6 42124 1 0 42125 1 0 42126 1 0 45127 1 1 46128 1 1 47129 1 6 48130 1 1 49131 1 6 50132 1 0 50133 1 0 50134 1 0 52135 1 0 53136 1 0 54137 1 0 55138 1 0 56139 1 0 57140 1 0 59141 1 1 60142 1 6 61143 1 6 62144 1 1 63145 1 1 64146 1 0 64147 1 0 64148 1 0 66149 1 0 67150 1 0 68151 1 0 71152 1 0 71153 1 0 M END

Standard InCHIKey	OZIHYFWYFUSXIS-YORMGNCDSA-N
Standard InCHI	InChI=1S/C51H82O20/c1-20-10-15-51(62-19-20)21(2)32-30(71-51)17-29-27-9-8-25-16-26(11-13-49(25,6)28(27)12-14-50(29,32)7)66-48-44(70-46-39(59)36(56)34(54)23(4)64-46)41(61)43(31(18-52)67-48)69-47-40(60)37(57)42(24(5)65-47)68-45-38(58)35(55)33(53)22(3)63-45/h8,20-24,26-48,52-61H,9-19H2,1-7H3/t20-,21-,22-,23-,24-,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+/m0/s1
SMILES	C[C@H]1CC[C@@]2([C@@H](C)[C@H]3[C@H](C[C@H]4[C@@H]5CC=C6C[C@H](CC[C@]6(C)[C@H]5CC[C@]34C)O[C@H]3[C@@H]([C@H]([C@@H]([C@@H](CO)O3)O[C@H]3[C@@H]([C@@H]([C@H]([C@H](C)O3)O[C@H]3[C@@H]([C@@H]([C@H]([C@H](C)O3)O)O)O)O)O)O)O[C@H]3[C@@H]([C@@H]([C@H]([C@H](C)O3)O)O)O)O2)OC1

Calculated Properties

Physi-Chem Properties

Molecular Weight:	1014.54	Volume:	978.255 ? Van der Waals volume.
Dense:	1.037	LogP:	1.825 ? The logarithm of the n-octanol/water distribution coefficients.
logD7.4:	2.705 ? The logarithm of the n-octanol/water distribution coefficient at pH=7.4.	LogS:	-4.536 ? The logarithm of aqueous solubility value.
Rotatable Bonds:	9.0	Rigid Bonds:	54.0
TPSA:	294.6 ? Topological Polar Surface Area.	H-Bond Acceptor:	20.0
H-Bond Donor:	10.0	Rings:	10.0
Heavy Atoms:	20.0

MedChem Properties

QED Drug-Likeness Score:	0.137	GASA:	1.0 ? GASA represents the probability of being difficult to synthesize, ranging from 0 to 1.
Synthetic Accessibility Score:	7.134	Fsp³:	0.961
MCE-18:	259.76 ? 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:	0.719	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:	0.316	Promiscuous compounds:	0.015

ADMET Properties (ADMETlab3.0)

ADMET: Absorption

Caco-2 Permeability:	-6.347	MDCK Permeability:	-4.893
Pgp-inhibitor:	0.0	Pgp-substrate:	0.986
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):	0.0
20% Bioavailability (F20%):	0.044	30% Bioavailability (F30%):	0.759
50% Bioavailability (F50%):	0.999

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.0	MRP1:	0.017
Plasma Protein Binding (PPB):	65.223%	Volume Distribution (VD):	-0.336
Fu:	25.287% ? The fraction unbound in plasms.	OATP1B1 inhibitor:	1.0
OATP1B3 inhibitor:	1.0	BCRP inhibitor:	0.101
BSEP inhibitor:	0.116

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:	0.993	CYP3A4-substrate:	1.0
CYP2B6-substrate:	0.0	CYP2C8-inhibitor:	0.887
HLM stability:	0.146 ? 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):

-0.216

Half-life (T1/2):

3.55

ADMET: Toxicity

hERG Blockers:	0.034	hERG Blockers (10um):	0.165
Human Hepatotoxicity (H-HT):	0.216	Drug-induced Liver Injury (DILI):	0.891
AMES Toxicity:	0.759	Rat Oral Acute Toxicity:	0.003
Maximum Recommended Daily Dose:	0.003	Skin Sensitization:	1.0
Carcinogencity:	0.004	Eye Corrosion:	0.0
Eye Irritation:	0.0	Respiratory Toxicity:	0.0
Drug-induced Neurotoxicity:	0.0	Ototoxicity:	1.0
Hematotoxicity:	0.077	Drug-induced Nephrotoxicity:	0.483
Genotoxicity:	0.0	RPMI-8226 Immunitoxicity:	0.362
A549 Cytotoxicity:	0.536	Hek293 Cytotoxicity:	0.668
BCF:	2.019 ? 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:	3.563 ? 48 hour Tetrahymena pyriformis IGC50. The unit of IGC50 is -log10[(mg/L)/(1000*MW)].
LC50DM:	4.708 ? 48 hour Daphnia magna LC50. The unit of LC50DM is -log10[(mg/L)/(1000*MW)].	LC50FM:	4.14 ? 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
NPO17509	Gentiana bellidifolia	Species	Gentianaceae	Eukaryota	n.a.	n.a.	n.a.	DOI[10.1016/S0040-4020(01)98434-0]
NPO12113	Aconitum forrestii	Species	Ranunculaceae	Eukaryota	n.a.	root	n.a.	DOI[10.1021/np50033a013]
NPO17406	Calophyllum lanigerum	Species	Calophyllaceae	Eukaryota	n.a.	Sarawak, Malaysia	n.a.	PMID[11430019]
NPO17406	Calophyllum lanigerum	Species	Calophyllaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[1379639]
NPO12900	Sarcococca hookeriana	Species	Buxaceae	Eukaryota	n.a.	whole plant	n.a.	PMID[17827771]
NPO14832	Calocedrus macrolepis	Species	Cupressaceae	Eukaryota	n.a.	leaf	n.a.	PMID[18206367]
NPO12900	Sarcococca hookeriana	Species	Buxaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[18681480]
NPO12900	Sarcococca hookeriana	Species	Buxaceae	Eukaryota	n.a.	whole plant	n.a.	PMID[18681480]
NPO19447	Daphniphyllum subverticillatum	Species	Daphniphyllaceae	Eukaryota	leaves	n.a.	n.a.	PMID[19739650]
NPO18442	Capsicum baccatum	Species	Solanaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[21535519]
NPO19581	Marchantia polymorpha	Species	Marchantiaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[21625478]
NPO11662	Solanum virginianum	Species	Solanaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[39081888]
NPO18682	Piper puberulum	Species	Piperaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[7623032]
NPO17406	Calophyllum lanigerum	Species	Calophyllaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[8792623]
NPO19581	Marchantia polymorpha	Species	Marchantiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO9099	Carissa spinarum	Species	Apocynaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO19377	Podocarpus blumei	Species	Podocarpaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO17406	Calophyllum lanigerum	Species	Calophyllaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO12900	Sarcococca hookeriana	Species	Buxaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO13433	Adenium obesum	Species	Apocynaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO11331	Phellinus tremulae	Species	Hymenochaetaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO12113	Aconitum forrestii	Species	Ranunculaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO2708	Agaricus nebularis	Species	Agaricaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO8770	Euphorbia wallichii	Species	Euphorbiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO18778	Paullinia pinnata	Species	Sapindaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO19525	Tephrosia bracteolata	Species	Geometridae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO18361	Mollugo cerviana	Species	Molluginaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO16571	Canarium muelleri	Species	Burseraceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO19447	Daphniphyllum subverticillatum	Species	Daphniphyllaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO14266	Borassus flabellifer	Species	Arecaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO15183	Salvia horminum	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO18064	Lycopodium paniculatum	Species	Lycopodiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO15880	Microlepia marginata	Species	Dennstaedtiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO17648	Subergorgia hicksoni	Species	Subergorgiidae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO18608	Fagopyrum cymosum	Species	Polygonaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO15880	Microlepia marginata	Species	Dennstaedtiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO8770	Euphorbia wallichii	Species	Euphorbiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO19581	Marchantia polymorpha	Species	Marchantiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO18682	Piper puberulum	Species	Piperaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO18608	Fagopyrum cymosum	Species	Polygonaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO12113	Aconitum forrestii	Species	Ranunculaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO15880	Microlepia marginata	Species	Dennstaedtiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO8770	Euphorbia wallichii	Species	Euphorbiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO11662	Solanum virginianum	Species	Solanaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO12113	Aconitum forrestii	Species	Ranunculaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO19581	Marchantia polymorpha	Species	Marchantiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO16148	Neoboutonia glabrescens	Species	Euphorbiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO13433	Adenium obesum	Species	Apocynaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO18608	Fagopyrum cymosum	Species	Polygonaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO18682	Piper puberulum	Species	Piperaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO18608	Fagopyrum cymosum	Species	Polygonaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO16148	Neoboutonia glabrescens	Species	Euphorbiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO19581	Marchantia polymorpha	Species	Marchantiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO18940	Selinum papyraceum	Species	Apiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO19314	Albizia schimperana	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO12900	Sarcococca hookeriana	Species	Buxaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO12113	Aconitum forrestii	Species	Ranunculaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO18608	Fagopyrum cymosum	Species	Polygonaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO18272	Mikania oblongifolia	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO8770	Euphorbia wallichii	Species	Euphorbiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO18064	Lycopodium paniculatum	Species	Lycopodiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO20860	Lygodium pinnatifidum	Species	Lygodiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO17406	Calophyllum lanigerum	Species	Calophyllaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO18361	Mollugo cerviana	Species	Molluginaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO15880	Microlepia marginata	Species	Dennstaedtiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO19377	Podocarpus blumei	Species	Podocarpaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO17648	Subergorgia hicksoni	Species	Subergorgiidae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO11331	Phellinus tremulae	Species	Hymenochaetaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO15183	Salvia horminum	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO13433	Adenium obesum	Species	Apocynaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO18682	Piper puberulum	Species	Piperaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO9099	Carissa spinarum	Species	Apocynaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO27385	Calamus insignis	Species	Sparidae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO19842	Sideritis condensata	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO10175	Anaptychia obscura	Species	Physciaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO16571	Canarium muelleri	Species	Burseraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO17509	Gentiana bellidifolia	Species	Gentianaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO18442	Capsicum baccatum	Species	Solanaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO2708	Agaricus nebularis	Species	Agaricaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO14832	Calocedrus macrolepis	Species	Cupressaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO18778	Paullinia pinnata	Species	Sapindaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO17793	Parkia javanica	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO16274	Calonectria lauri	Species	Nectriaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO11662	Solanum virginianum	Species	Solanaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO19098	Hypotrachyna quaesita	Species	Parmeliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO22826	Buxus rolfei	Species	Buxaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO19447	Daphniphyllum subverticillatum	Species	Daphniphyllaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO19722	Tephrosia odorata	Species	Geometridae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO18540	Berkheya radula	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO13869	Ranunculus bulbosus	Species	Ranunculaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO19525	Tephrosia bracteolata	Species	Geometridae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO19249	Garcinia latissima	Species	Clusiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO18860	Pelea madagascarica	Species	Bovidae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO14266	Borassus flabellifer	Species	Arecaceae	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 NPC58930 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	24670
0.1-0.2	22037
0.2-0.3	2407
0.3-0.4	512
0.4-0.5	105
0.5-0.6	67
0.6-0.7	22
0.7-0.8	0
0.8-0.85	6
0.85-0.9	7
0.9-0.95	5
0.95-1	2

Similarity Score	Similarity Level	Natural Product ID
1.0	High Similarity	NPC269297
1.0	High Similarity	NPC222202
0.9355	High Similarity	NPC470433
0.9355	High Similarity	NPC46190
0.9355	High Similarity	NPC171073
0.9062	High Similarity	NPC480555
0.9062	High Similarity	NPC150372
0.8942	High Similarity	NPC224314
0.87	High Similarity	NPC475333
0.87	High Similarity	NPC32361
0.87	High Similarity	NPC224098
0.87	High Similarity	NPC208383
0.866	High Similarity	NPC248746
0.8529	High Similarity	NPC480554
0.8365	Intermediate Similarity	NPC480553
0.8229	Intermediate Similarity	NPC470432
0.8229	Intermediate Similarity	NPC230507
0.82	Intermediate Similarity	NPC42171
0.8077	Intermediate Similarity	NPC194207
0.8077	Intermediate Similarity	NPC22779
0.7982	Intermediate Similarity	NPC480556
0.7879	Intermediate Similarity	NPC113044
0.7879	Intermediate Similarity	NPC283829
0.7879	Intermediate Similarity	NPC161676
0.7706	Intermediate Similarity	NPC232054
0.7647	Intermediate Similarity	NPC602423
0.7573	Intermediate Similarity	NPC477809
0.75	Intermediate Similarity	NPC300557
0.7374	Intermediate Similarity	NPC19400
0.7273	Intermediate Similarity	NPC23808
0.7273	Intermediate Similarity	NPC87998
0.7184	Intermediate Similarity	NPC14704
0.717	Intermediate Similarity	NPC6806
0.7157	Intermediate Similarity	NPC485595
0.7157	Intermediate Similarity	NPC6295
0.7156	Intermediate Similarity	NPC13193
0.7113	Intermediate Similarity	NPC181845
0.7069	Intermediate Similarity	NPC477808
0.7009	Intermediate Similarity	NPC124677
0.6991	Remote Similarity	NPC308140
0.6903	Remote Similarity	NPC477811
0.6757	Remote Similarity	NPC247037
0.6757	Remote Similarity	NPC475550
0.6727	Remote Similarity	NPC73243
0.6727	Remote Similarity	NPC244086
0.6727	Remote Similarity	NPC84956
0.6696	Remote Similarity	NPC309278
0.6667	Remote Similarity	NPC94272
0.6636	Remote Similarity	NPC475182
0.6455	Remote Similarity	NPC122819
0.6449	Remote Similarity	NPC141433
0.6449	Remote Similarity	NPC195297
0.6435	Remote Similarity	NPC249265
0.6389	Remote Similarity	NPC305423
0.625	Remote Similarity	NPC471464
0.6226	Remote Similarity	NPC306131
0.6226	Remote Similarity	NPC200802
0.6176	Remote Similarity	NPC165439
0.6095	Remote Similarity	NPC477451
0.6	Remote Similarity	NPC287885
0.6	Remote Similarity	NPC31896
0.5965	Remote Similarity	NPC182900
0.5963	Remote Similarity	NPC107962
0.5946	Remote Similarity	NPC160426
0.5905	Remote Similarity	NPC325828
0.5841	Remote Similarity	NPC40440
0.5798	Remote Similarity	NPC254255
0.5789	Remote Similarity	NPC265275
0.5763	Remote Similarity	NPC486386
0.5755	Remote Similarity	NPC297348
0.5755	Remote Similarity	NPC249204
0.5755	Remote Similarity	NPC48339
0.5755	Remote Similarity	NPC141769
0.5755	Remote Similarity	NPC477547
0.5714	Remote Similarity	NPC70204
0.5702	Remote Similarity	NPC98696
0.569	Remote Similarity	NPC249553
0.5669	Remote Similarity	NPC210569
0.5641	Remote Similarity	NPC128572
0.5635	Remote Similarity	NPC477807
0.5625	Remote Similarity	NPC15249
0.5625	Remote Similarity	NPC25455
0.5596	Remote Similarity	NPC250393
0.5593	Remote Similarity	NPC102016
0.5593	Remote Similarity	NPC95051
0.5566	Remote Similarity	NPC485594
0.5556	Remote Similarity	NPC100451
0.5545	Remote Similarity	NPC206003
0.5545	Remote Similarity	NPC473610
0.5495	Remote Similarity	NPC211354
0.5472	Remote Similarity	NPC486114
0.547	Remote Similarity	NPC469348
0.5455	Remote Similarity	NPC222731
0.5426	Remote Similarity	NPC15918
0.542	Remote Similarity	NPC305771
0.542	Remote Similarity	NPC94072
0.542	Remote Similarity	NPC169816
0.5385	Remote Similarity	NPC475643
0.5366	Remote Similarity	NPC218571
0.5366	Remote Similarity	NPC487615
0.5357	Remote Similarity	NPC107188
0.5354	Remote Similarity	NPC235126
0.5354	Remote Similarity	NPC242419
0.5333	Remote Similarity	NPC97700
0.5333	Remote Similarity	NPC184617
0.5333	Remote Similarity	NPC30856
0.5333	Remote Similarity	NPC294129
0.5328	Remote Similarity	NPC475625
0.5299	Remote Similarity	NPC161738
0.5299	Remote Similarity	NPC42482
0.5285	Remote Similarity	NPC63609
0.5214	Remote Similarity	NPC475351
0.521	Remote Similarity	NPC92890
0.52	Remote Similarity	NPC83137
0.5188	Remote Similarity	NPC263359
0.5167	Remote Similarity	NPC274200
0.5143	Remote Similarity	NPC144790
0.5143	Remote Similarity	NPC149400
0.5135	Remote Similarity	NPC294686
0.5135	Remote Similarity	NPC234352
0.5128	Remote Similarity	NPC470748
0.5124	Remote Similarity	NPC150057
0.5124	Remote Similarity	NPC147753
0.5086	Remote Similarity	NPC306991
0.5043	Remote Similarity	NPC475670
0.5042	Remote Similarity	NPC486388
0.504	Remote Similarity	NPC232037
0.5039	Remote Similarity	NPC132080

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC58930 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.5 or Top200).

range	Tanimoto Coefficient
0-0.1	7726
0.1-0.2	1360
0.2-0.3	54
0.3-0.4	5
0.4-0.5	1
0.5-0.6	3
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
0.6455	Remote Similarity	NPD8449	Approved
0.5905	Remote Similarity	NPD8171	Phase 2
0.5351	Remote Similarity	NPD8170	Phase 2
0.5124	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