NPASS Compound

Natural Product: NPC14738

Natural Product ID	NPC14738
Common Name ? The InCHIKey will be temporarily assigned as the "Common Name" if no IUPAC name or alternative short name is available.	BSPJQLDWNQBHGY-VNHPWOQCSA-N
IUPAC Name	n.a.
Synonyms
Synthetic Gene Cluster	n.a.
ChEMBL Identifier	n.a.
PubChem CID	101274440
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 14.9129 1.5259 0.4242 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7162 0.9828 -0.3213 C 0 0 1 0 0 0 0 0 0 0 0 0 13.5346 -0.4883 -0.1159 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3480 -0.8448 0.7287 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1271 -0.1837 0.1847 C 0 0 2 0 0 0 0 0 0 0 0 0 9.9501 -0.2608 1.1789 C 0 0 1 0 0 0 0 0 0 0 0 0 10.2019 0.7512 2.2750 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8205 0.1085 0.2920 C 0 0 1 0 0 0 0 0 0 0 0 0 9.3220 -0.3680 -1.0810 C 0 0 2 0 0 0 0 0 0 0 0 0 8.2531 -1.3787 -1.5371 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0704 -0.7883 -0.8893 C 0 0 1 0 0 0 0 0 0 0 0 0 5.7821 -1.5243 -0.9185 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4136 -2.0004 -2.3058 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9650 -2.2993 -2.3182 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1067 -2.0044 -1.3621 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6791 -2.3768 -1.5370 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8830 -1.1265 -1.6857 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7889 0.0495 -1.2672 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3841 -0.2672 0.1137 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4918 -1.3002 -0.1075 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6628 -2.2047 1.0626 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7546 -0.5231 -0.4586 C 0 0 1 0 0 0 0 0 0 0 0 0 5.2019 0.3729 0.6422 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5099 0.1578 1.2693 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5251 -0.6373 0.5359 C 0 0 2 0 0 0 0 0 0 0 0 0 7.7426 -1.9359 1.2532 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2250 -1.0287 -0.8482 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3090 -0.6018 -1.6178 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5227 -1.4437 -1.4967 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6772 -0.8572 -2.2867 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.8897 0.5950 -1.9254 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4930 1.2192 -2.1849 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5368 2.6923 -2.3333 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2409 3.1446 -2.6683 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6383 0.7291 -1.2088 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1890 0.6775 -0.5905 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2271 1.5207 -0.2408 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.2575 0.9486 0.6767 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.2837 2.0338 0.8924 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.5352 3.0643 1.7805 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.3605 3.5447 0.9433 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.5164 4.4172 1.8683 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4078 4.9457 1.2183 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5637 2.5352 0.5162 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.3156 4.1473 2.0863 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.4494 1.6682 1.4802 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.5592 2.2041 0.8143 C 0 0 1 0 0 0 0 0 0 0 0 0 -10.5117 1.1746 0.3162 C 0 0 1 0 0 0 0 0 0 0 0 0 -11.5553 1.7921 -0.5508 C 0 0 2 0 0 0 0 0 0 0 0 0 -11.6469 3.2751 -0.3273 C 0 0 1 0 0 0 0 0 0 0 0 0 -11.4128 3.5729 1.1183 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2391 3.1015 1.6418 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.8081 4.0149 -1.1623 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.8163 1.2629 -0.2395 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.8175 0.2237 -0.4339 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7807 -0.2659 0.3968 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4752 -1.2963 1.2869 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.7182 -1.5870 2.0829 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.5834 -2.9694 2.6792 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.4772 -3.9634 1.5734 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.7154 -3.4349 0.3822 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.6394 -3.1976 -0.7926 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3787 -4.4021 -0.9216 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9015 -2.3691 0.6940 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8393 -5.1015 2.1189 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.5567 -3.2679 3.6029 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.7033 -0.7229 3.2067 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7876 -1.6549 -2.0764 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2349 -2.6814 -2.1141 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8548 0.4775 -1.4251 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5485 -0.9303 -0.8730 O 0 0 0 0 0 0 0 0 0 0 0 0 11.3072 1.0996 -0.2672 O 0 0 0 0 0 0 0 0 0 0 0 0 12.4832 1.6844 0.1933 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2231 0.8109 1.2122 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6342 2.4828 0.9509 H 0 0 0 0 0 0 0 0 0 0 0 0 15.7601 1.7806 -0.2456 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8502 1.2775 -1.3939 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4835 -0.9093 0.2824 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3788 -0.9406 -1.1310 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5197 -0.6137 1.8009 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2387 -1.9585 0.6865 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9669 -1.2970 1.5424 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3760 0.7355 2.9988 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2067 1.7534 1.8015 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1300 0.4995 2.7989 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6681 1.2011 0.2947 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3950 0.4562 -1.7881 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1670 -1.2663 -2.6434 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5092 -2.4008 -1.2633 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7668 -2.4522 -0.2908 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0022 -2.9228 -2.5744 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6640 -1.1951 -3.0295 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6112 -2.8201 -3.2316 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3784 -2.9535 -0.6188 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5397 -3.0312 -2.4384 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6625 -0.9241 -2.7494 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2306 0.9975 -1.2053 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5629 0.1516 -2.0424 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7270 0.6825 0.5056 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5831 -0.6763 0.7245 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9887 -3.2255 0.7973 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7198 -2.2347 1.6519 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4542 -1.7871 1.7353 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4656 0.1162 -1.3269 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4209 0.2883 1.4622 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1121 1.4563 0.3368 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3860 -0.2583 2.3170 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0012 1.1564 1.4887 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1146 -1.6467 2.2842 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4534 -2.6166 0.7629 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7527 -2.3920 1.4718 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9826 -0.5117 -2.6663 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7844 -1.6825 -0.4602 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3704 -0.9039 -3.3661 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5570 1.1205 -2.5807 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1729 0.7894 -3.1556 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1424 2.9155 -3.2527 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8285 3.2752 -1.4621 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6987 2.4195 -3.0513 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6534 1.9850 -1.1451 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7119 0.8263 1.6685 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5028 2.6344 -0.0223 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1386 2.4979 2.6241 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7052 4.2248 0.1414 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1006 3.7312 2.6553 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1039 5.1792 2.3902 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7980 4.2127 0.9489 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9786 4.5099 2.9563 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1726 2.8030 -0.0352 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0201 0.6481 1.1504 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.3895 1.5847 -1.6344 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.6854 3.6595 -0.5598 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.3641 4.6976 1.2177 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.3139 3.2985 1.7147 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6935 3.5949 -2.0495 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.2890 1.8460 0.4331 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3987 -0.5798 -0.4861 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7673 -0.8558 2.0192 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6527 -1.3915 1.5682 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5940 -2.9788 3.2242 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4740 -4.2913 1.2352 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0377 -4.2587 0.0667 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4007 -2.4265 -0.6086 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0745 -3.0752 -1.7134 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8381 -4.4317 -1.7942 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3073 -5.9272 1.8462 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2256 -3.9649 4.2390 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2175 -1.1090 3.9613 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9949 -2.2759 -2.8133 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5109 -3.4458 -1.5569 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9460 0.4091 -2.4243 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4996 2.7250 -0.2280 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5567 1.7718 1.2776 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 42 43 1 0 41 44 1 0 40 45 1 0 39 46 1 0 46 47 1 0 47 48 1 0 48 49 1 0 49 50 1 0 50 51 1 0 51 52 1 0 50 53 1 0 49 54 1 0 48 55 1 0 38 56 1 0 56 57 1 0 57 58 1 0 58 59 1 0 59 60 1 0 60 61 1 0 61 62 1 0 62 63 1 0 61 64 1 0 60 65 1 0 59 66 1 0 58 67 1 0 30 68 1 0 29 69 1 0 11 70 1 6 9 71 1 0 5 72 1 6 72 73 1 0 73 2 1 0 71 5 1 0 25 8 1 0 35 28 1 0 44 37 1 0 52 47 1 0 64 57 1 0 25 11 1 0 22 12 1 0 20 15 1 0 1 74 1 0 1 75 1 0 1 76 1 0 2 77 1 6 3 78 1 0 3 79 1 0 4 80 1 0 4 81 1 0 6 82 1 1 7 83 1 0 7 84 1 0 7 85 1 0 8 86 1 6 9 87 1 6 10 88 1 0 10 89 1 0 12 90 1 1 13 91 1 0 13 92 1 0 14 93 1 0 16 94 1 0 16 95 1 0 17 96 1 6 18 97 1 0 18 98 1 0 19 99 1 0 19100 1 0 21101 1 0 21102 1 0 21103 1 0 22104 1 6 23105 1 0 23106 1 0 24107 1 0 24108 1 0 26109 1 0 26110 1 0 26111 1 0 28112 1 6 29113 1 1 30114 1 6 31115 1 6 32116 1 6 33117 1 0 33118 1 0 34119 1 0 37120 1 6 38121 1 1 39122 1 6 40123 1 1 41124 1 6 42125 1 0 42126 1 0 43127 1 0 45128 1 0 47129 1 6 48130 1 1 49131 1 6 50132 1 6 51133 1 0 51134 1 0 53135 1 0 54136 1 0 55137 1 0 57138 1 1 58139 1 6 59140 1 1 60141 1 6 61142 1 6 62143 1 0 62144 1 0 63145 1 0 65146 1 0 66147 1 0 67148 1 0 68149 1 0 69150 1 0 70151 1 0 73152 1 0 73153 1 0 M END

Standard InCHIKey	BSPJQLDWNQBHGY-VNHPWOQCSA-N
Standard InCHI	InChI=1S/C50H80O23/c1-20-7-12-50(65-18-20)21(2)31-27(73-50)14-49(63)25-6-5-22-13-23(8-10-47(22,3)24(25)9-11-48(31,49)4)66-44-39(62)36(59)40(30(17-53)69-44)70-46-42(72-45-38(61)35(58)33(56)28(15-51)67-45)41(34(57)29(16-52)68-46)71-43-37(60)32(55)26(54)19-64-43/h5,20-21,23-46,51-63H,6-19H2,1-4H3/t20-,21-,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	C[C@H]1CC[C@@]2([C@@H](C)[C@H]3[C@H](C[C@]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](CO)O3)O)O[C@H]3[C@@H]([C@H]([C@@H](CO3)O)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@@H](CO)O3)O)O)O)O)O)O)O2)OC1

Calculated Properties

Physi-Chem Properties

Molecular Weight:	1048.51	Volume:	987.33 ? Van der Waals volume.
Dense:	1.062	LogP:	0.053 ? The logarithm of the n-octanol/water distribution coefficients.
logD7.4:	0.801 ? The logarithm of the n-octanol/water distribution coefficient at pH=7.4.	LogS:	-2.535 ? The logarithm of aqueous solubility value.
Rotatable Bonds:	11.0	Rigid Bonds:	54.0
TPSA:	355.29 ? Topological Polar Surface Area.	H-Bond Acceptor:	23.0
H-Bond Donor:	13.0	Rings:	10.0
Heavy Atoms:	23.0

MedChem Properties

QED Drug-Likeness Score:	0.09	GASA:	1.0 ? GASA represents the probability of being difficult to synthesize, ranging from 0 to 1.
Synthetic Accessibility Score:	7.269	Fsp³:	0.96
MCE-18:	264.735 ? 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:	0.566	Fluc inhibitor:	0.0 ? The fluc inhibitor value is the probability of being fLuc inhibitors, within the range of 0 to 1.
Blue fluorescence:	0.001 ? 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:	0.275	Promiscuous compounds:	0.042

ADMET Properties (ADMETlab3.0)

ADMET: Absorption

Caco-2 Permeability:	-6.918	MDCK Permeability:	-4.948
Pgp-inhibitor:	0.0	Pgp-substrate:	0.992
PAMPA:	1.0 ? The experimental data for Peff was logarithmically transformed (logPeff). Molecules with log Peff values below 2.0 were classified as low-permeability (Category 0), while those with log Peff values exceeding 2.5 were classified as high-permeability (Category 1).	Human Intestinal Absorption (HIA):	0.011
20% Bioavailability (F20%):	0.293	30% Bioavailability (F30%):	0.999
50% Bioavailability (F50%):	1.0

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.0	MRP1:	0.005
Plasma Protein Binding (PPB):	48.058%	Volume Distribution (VD):	-0.423
Fu:	37.219% ? The fraction unbound in plasms.	OATP1B1 inhibitor:	1.0
OATP1B3 inhibitor:	1.0	BCRP inhibitor:	0.148
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:	0.09	CYP3A4-substrate:	0.0
CYP2B6-substrate:	0.0	CYP2C8-inhibitor:	0.005
HLM stability:	0.0 ? 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):

-0.351

Half-life (T1/2):

3.713

ADMET: Toxicity

hERG Blockers:	0.002	hERG Blockers (10um):	0.003
Human Hepatotoxicity (H-HT):	0.513	Drug-induced Liver Injury (DILI):	0.927
AMES Toxicity:	0.982	Rat Oral Acute Toxicity:	0.001
Maximum Recommended Daily Dose:	0.001	Skin Sensitization:	1.0
Carcinogencity:	0.06	Eye Corrosion:	0.0
Eye Irritation:	0.0	Respiratory Toxicity:	0.0
Drug-induced Neurotoxicity:	0.0	Ototoxicity:	1.0
Hematotoxicity:	0.624	Drug-induced Nephrotoxicity:	0.972
Genotoxicity:	0.002	RPMI-8226 Immunitoxicity:	0.347
A549 Cytotoxicity:	0.95	Hek293 Cytotoxicity:	0.813
BCF:	1.057 ? 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:	3.263 ? 48 hour Tetrahymena pyriformis IGC50. The unit of IGC50 is -log10[(mg/L)/(1000*MW)].
LC50DM:	4.476 ? 48 hour Daphnia magna LC50. The unit of LC50DM is -log10[(mg/L)/(1000*MW)].	LC50FM:	3.589 ? 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
NPO29417	Fallopia multiflora	Species	Polygonaceae	Eukaryota	n.a.	root	n.a.	PMID[16564530]
NPO29417	Fallopia multiflora	Species	Polygonaceae	Eukaryota	Roots	n.a.	n.a.	PMID[29359942]
NPO29417	Fallopia multiflora	Species	Polygonaceae	Eukaryota	Roots	n.a.	n.a.	PMID[31944695]
NPO29417	Fallopia multiflora	Species	Polygonaceae	Eukaryota	Roots; Tubers	n.a.	n.a.	PMID[7714535]
NPO29417	Fallopia multiflora	Species	Polygonaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO29417	Fallopia multiflora	Species	Polygonaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO29417	Fallopia multiflora	Species	Polygonaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]

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 NPC14738 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	24366
0.1-0.2	22114
0.2-0.3	2708
0.3-0.4	488
0.4-0.5	92
0.5-0.6	71
0.6-0.7	15
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
0.7049	Intermediate Similarity	NPC305771
0.7049	Intermediate Similarity	NPC94072
0.7049	Intermediate Similarity	NPC169816
0.6923	Remote Similarity	NPC31896
0.6838	Remote Similarity	NPC477811
0.6803	Remote Similarity	NPC15918
0.6532	Remote Similarity	NPC210569
0.6522	Remote Similarity	NPC97700
0.6522	Remote Similarity	NPC30856
0.6348	Remote Similarity	NPC300557
0.6311	Remote Similarity	NPC167183
0.627	Remote Similarity	NPC79900
0.6174	Remote Similarity	NPC602423
0.6148	Remote Similarity	NPC233433
0.6148	Remote Similarity	NPC132080
0.6121	Remote Similarity	NPC477809
0.605	Remote Similarity	NPC115165
0.6	Remote Similarity	NPC263359
0.5984	Remote Similarity	NPC473505
0.5969	Remote Similarity	NPC32707
0.595	Remote Similarity	NPC473518
0.595	Remote Similarity	NPC116756
0.595	Remote Similarity	NPC309278
0.5938	Remote Similarity	NPC477808
0.5902	Remote Similarity	NPC232037
0.5877	Remote Similarity	NPC470432
0.5877	Remote Similarity	NPC230507
0.5862	Remote Similarity	NPC475351
0.5859	Remote Similarity	NPC477807
0.582	Remote Similarity	NPC475333
0.582	Remote Similarity	NPC224098
0.582	Remote Similarity	NPC208383
0.5814	Remote Similarity	NPC220836
0.5806	Remote Similarity	NPC476112
0.5806	Remote Similarity	NPC307534
0.5798	Remote Similarity	NPC6806
0.5758	Remote Similarity	NPC244431
0.5667	Remote Similarity	NPC249553
0.5659	Remote Similarity	NPC480556
0.5636	Remote Similarity	NPC181845
0.5625	Remote Similarity	NPC470866
0.5581	Remote Similarity	NPC94086
0.5581	Remote Similarity	NPC473817
0.5574	Remote Similarity	NPC184617
0.5547	Remote Similarity	NPC232054
0.5546	Remote Similarity	NPC473601
0.5528	Remote Similarity	NPC475319
0.552	Remote Similarity	NPC197003
0.552	Remote Similarity	NPC232611
0.5492	Remote Similarity	NPC480555
0.5492	Remote Similarity	NPC150372
0.5476	Remote Similarity	NPC218571
0.5476	Remote Similarity	NPC487615
0.536	Remote Similarity	NPC475550
0.5312	Remote Similarity	NPC83137
0.5304	Remote Similarity	NPC250393
0.5285	Remote Similarity	NPC51172
0.5285	Remote Similarity	NPC49032
0.5271	Remote Similarity	NPC480553
0.5259	Remote Similarity	NPC206003
0.5259	Remote Similarity	NPC473610
0.5246	Remote Similarity	NPC470433
0.5246	Remote Similarity	NPC46190
0.5246	Remote Similarity	NPC171073
0.5238	Remote Similarity	NPC269297
0.5238	Remote Similarity	NPC222202
0.5234	Remote Similarity	NPC470864
0.5227	Remote Similarity	NPC190939
0.52	Remote Similarity	NPC308459
0.5197	Remote Similarity	NPC475625
0.5197	Remote Similarity	NPC13193
0.5188	Remote Similarity	NPC248202
0.5161	Remote Similarity	NPC182900
0.5156	Remote Similarity	NPC194207
0.5156	Remote Similarity	NPC22779
0.5154	Remote Similarity	NPC256983
0.5124	Remote Similarity	NPC113044
0.5124	Remote Similarity	NPC283829
0.5124	Remote Similarity	NPC14704
0.5124	Remote Similarity	NPC161676
0.5116	Remote Similarity	NPC480554
0.5079	Remote Similarity	NPC98018
0.5079	Remote Similarity	NPC284104
0.5079	Remote Similarity	NPC103616
0.5079	Remote Similarity	NPC102016
0.5079	Remote Similarity	NPC95051
0.5043	Remote Similarity	NPC325828
0.5037	Remote Similarity	NPC224314
0.5036	Remote Similarity	NPC208832

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC14738 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.5 or Top200).

range	Tanimoto Coefficient
0-0.1	7709
0.1-0.2	1375
0.2-0.3	59
0.3-0.4	4
0.4-0.5	2
0.5-0.6	1
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
0.5043	Remote Similarity	NPD8171	Phase 2

Bioactivity similarity

Similar Natural Products in NPASS

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

A: chemistry similarity

B: biological targets similarity

C: networks similarity

D: cell-based bioactivity similarity

E: similarity based on clinical data