NPASS Compound

Natural Product: NPC478731

Natural Product ID	NPC478731
Common Name ? The InCHIKey will be temporarily assigned as the "Common Name" if no IUPAC name or alternative short name is available.	JTHTZSOMPITLTF-DSHOZJNWSA-N
IUPAC Name	n.a.
Synonyms
Synthetic Gene Cluster	n.a.
ChEMBL Identifier	n.a.
PubChem CID	11286265
Chemical Classification	CHEMONTID:0000000 [Organic compounds] [CHEMONTID:0000012] Lipids and lipid-like molecules [CHEMONTID:0003918] Saccharolipids

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 173177 0 0 0 0 0 0 0 0999 V2000 -8.9605 -5.8350 -0.0655 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2451 -4.4571 0.4690 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0334 -3.8710 1.1849 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8401 -3.7568 0.2605 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6934 -3.1725 1.0048 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4429 -3.0308 0.1290 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.0350 -4.3706 -0.3773 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8096 -5.4282 0.6236 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6531 -5.2274 1.5194 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3117 -5.2870 0.8144 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1991 -5.2680 1.7989 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0706 -3.9703 2.5565 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9700 -4.1597 3.6204 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4012 -2.9405 4.3516 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4975 -2.1353 3.7576 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2679 -1.6876 2.3992 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5108 -2.4940 1.4477 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8039 -0.4363 2.0355 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5835 0.0216 0.7374 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8420 0.2977 -0.0598 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3531 0.3621 -1.5239 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2638 1.2745 -2.3188 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0253 0.7910 -1.5540 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7567 1.8100 -0.6762 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7565 1.3315 0.7845 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4015 2.2514 1.6103 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9075 2.8255 2.7616 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2418 2.4994 3.1170 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7526 3.7879 3.5096 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0767 3.9483 2.8080 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8791 4.4613 1.4165 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0712 4.7361 3.6002 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4941 2.3276 -0.9193 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1404 1.8454 -2.0312 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6878 2.9870 -2.8432 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8371 3.6803 -2.1100 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1871 3.0091 -0.8482 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.4612 3.5176 -0.2268 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6633 4.8340 -0.0519 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9496 5.9038 -0.7974 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1275 5.7855 -2.0241 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0507 7.2409 -0.1319 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1439 7.1658 0.8910 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3062 8.3083 -1.1492 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3959 9.6532 -0.4220 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5061 8.0821 -1.8309 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1970 1.6260 -0.8932 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2764 0.9692 -1.6126 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7956 0.2317 -2.6812 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2241 -1.0307 -2.2891 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.1513 -1.5045 -3.4144 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.1917 -0.4236 -3.5342 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.7456 0.0359 -2.2547 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.1150 -0.6601 -2.1099 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0926 -0.1004 -1.1029 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0649 -1.0139 -1.0269 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.6977 -2.2408 -0.9558 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6888 0.6833 -4.2543 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7718 -2.7001 -3.1128 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3124 4.9500 -1.7749 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2150 2.4950 -4.0386 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7149 -0.7189 0.0298 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0298 -0.3889 0.2969 C 0 0 1 0 0 0 0 0 0 0 0 0 5.5857 -0.8613 1.5581 C 0 0 1 0 0 0 0 0 0 0 0 0 7.1139 -0.8595 1.5507 C 0 0 2 0 0 0 0 0 0 0 0 0 7.6399 -1.6183 0.3542 C 0 0 1 0 0 0 0 0 0 0 0 0 6.5062 -1.8468 -0.6459 C 0 0 1 0 0 0 0 0 0 0 0 0 5.7260 -3.0951 -0.3867 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7722 -0.7058 -0.8047 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7317 -0.9755 -0.2649 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9865 -1.5436 -0.4008 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1579 -2.6844 0.0524 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1092 -0.8173 -1.0713 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7667 -0.4900 -2.5060 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3234 -1.7141 -1.0124 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5268 -1.0694 -1.6698 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0863 -2.9919 -1.4768 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6184 -1.4644 2.6976 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2378 0.0509 2.5788 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.5449 -5.7332 -1.1054 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2196 -6.3916 0.5339 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9118 -6.4357 -0.1376 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5607 -3.7627 -0.3371 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0527 -4.5489 1.2046 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7714 -4.6285 1.9785 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2633 -2.9477 1.7067 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1631 -3.0916 -0.5651 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6124 -4.7291 -0.2224 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9864 -2.2136 1.4241 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4111 -3.8480 1.8325 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6882 -2.5886 0.7688 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6897 -4.7135 -1.2365 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0408 -4.2058 -0.9005 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7037 -5.6518 1.2568 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6556 -6.3884 0.0505 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6450 -6.0669 2.2715 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7403 -4.3016 2.1009 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2426 -4.3460 0.2215 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2294 -6.1436 0.1405 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4270 -6.0611 2.5661 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7716 -5.5504 1.3291 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0492 -3.7685 3.1101 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0503 -3.1113 1.9023 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8569 -4.6831 3.1805 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5922 -4.8931 4.3903 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4612 -2.3185 4.5005 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7213 -3.2189 5.4026 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4193 -2.7951 3.7300 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7767 -1.2655 4.4248 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9455 -0.6654 0.1438 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2547 1.3118 0.1097 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3873 -0.6365 -2.0009 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0526 0.6479 -2.7999 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6917 1.8680 -3.0385 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8075 1.9148 -1.5700 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4783 2.6526 -0.7492 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2286 1.0962 1.1632 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2278 4.7527 3.5565 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9260 3.4659 4.5750 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4974 2.9046 2.7056 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4133 5.4239 1.2424 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1874 3.7341 0.6420 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8051 4.6717 1.2671 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8043 5.2058 2.9138 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6360 4.0590 4.2661 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6024 5.5104 4.2178 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4162 1.2879 -2.6865 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9349 3.7377 -3.1311 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6765 3.8402 -2.8018 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3807 3.2587 -0.0658 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3407 3.0929 -0.8546 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5900 2.9827 0.7680 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0801 7.4707 0.3702 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9841 6.5449 0.5104 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7480 6.6557 1.7847 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5205 8.1683 1.1765 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4841 8.3301 -1.8818 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7091 10.3587 -0.9266 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0237 9.5287 0.6214 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4393 10.0021 -0.4432 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4390 8.4221 -2.7795 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8274 0.1748 -0.9359 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3710 -1.7182 -2.1920 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5237 -1.5652 -4.3263 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9765 -0.8493 -4.2304 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0425 1.1276 -2.3744 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4195 -0.7632 -1.0713 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9786 -1.6910 -2.5320 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8631 -0.1839 -2.7835 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3762 -0.8992 -0.1830 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7575 1.5028 -3.7042 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9596 -3.1436 -3.9954 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6656 4.8213 -1.0102 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5412 2.4338 -4.7508 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9968 0.7591 0.3747 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3059 -1.9015 1.8809 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5277 0.1526 1.5072 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9637 -2.6098 0.6920 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0177 -2.0159 -1.6500 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7899 -3.8313 -1.2233 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1711 -3.6298 0.4958 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6670 -2.9253 -0.1726 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3632 0.1181 -0.5312 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9411 0.5810 -2.6936 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3096 -1.1363 -3.2295 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6699 -0.7098 -2.6350 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6078 -1.8306 0.0762 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2802 -0.9542 -2.7446 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7710 -0.1441 -1.1494 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3665 -1.7862 -1.5846 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8332 -3.0646 -2.4138 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3067 -0.9952 3.5040 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9241 0.7468 2.6880 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 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 21 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 2 0 27 29 1 0 29 30 1 0 30 31 1 0 30 32 1 0 24 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 40 41 2 0 40 42 1 0 42 43 1 0 42 44 1 0 44 45 1 0 44 46 1 0 37 47 1 0 47 48 1 0 48 49 1 0 49 50 1 0 50 51 1 0 51 52 1 0 52 53 1 0 53 54 1 0 53 55 1 0 55 56 1 0 56 57 1 0 52 58 1 0 51 59 1 0 36 60 1 0 35 61 1 0 20 62 1 0 62 63 1 0 63 64 1 0 64 65 1 0 65 66 1 0 66 67 1 0 67 68 1 0 67 69 1 0 66 70 1 0 70 71 1 0 71 72 2 0 71 73 1 0 73 74 1 0 73 75 1 0 75 76 1 0 75 77 1 0 65 78 1 0 64 79 1 0 57 6 1 0 69 63 1 0 25 19 1 0 48 34 1 0 56 50 1 0 1 80 1 0 1 81 1 0 1 82 1 0 2 83 1 0 2 84 1 0 3 85 1 0 3 86 1 0 4 87 1 0 4 88 1 0 5 89 1 0 5 90 1 0 6 91 1 1 7 92 1 0 7 93 1 0 8 94 1 0 8 95 1 0 9 96 1 0 9 97 1 0 10 98 1 0 10 99 1 0 11100 1 0 11101 1 0 12102 1 0 12103 1 0 13104 1 0 13105 1 0 14106 1 0 14107 1 0 15108 1 0 15109 1 0 19110 1 6 20111 1 1 21112 1 6 22113 1 0 22114 1 0 22115 1 0 24116 1 1 25117 1 1 29118 1 0 29119 1 0 30120 1 0 31121 1 0 31122 1 0 31123 1 0 32124 1 0 32125 1 0 32126 1 0 34127 1 6 35128 1 6 36129 1 6 37130 1 1 38131 1 0 38132 1 0 42133 1 0 43134 1 0 43135 1 0 43136 1 0 44137 1 0 45138 1 0 45139 1 0 45140 1 0 46141 1 0 48142 1 1 50143 1 1 51144 1 6 52145 1 6 53146 1 6 54147 1 0 54148 1 0 54149 1 0 56150 1 1 58151 1 0 59152 1 0 60153 1 0 61154 1 0 63155 1 1 64156 1 1 65157 1 6 66158 1 1 67159 1 6 68160 1 0 68161 1 0 68162 1 0 73163 1 0 74164 1 0 74165 1 0 74166 1 0 75167 1 0 76168 1 0 76169 1 0 76170 1 0 77171 1 0 78172 1 0 79173 1 0 M END

Standard InCHIKey	JTHTZSOMPITLTF-DSHOZJNWSA-N
Standard InCHI	InChI=1S/C55H94O24/c1-11-12-18-21-34-22-19-16-14-13-15-17-20-23-36(58)74-48-45(77-52-43(65)42(64)44(32(9)70-52)76-51(67)28(5)30(7)57)33(10)71-55(49(48)75-37(59)24-26(2)3)79-47-41(63)39(61)35(25-68-50(66)27(4)29(6)56)73-54(47)78-46-40(62)38(60)31(8)69-53(46)72-34/h26-35,38-49,52-57,60-65H,11-25H2,1-10H3/t27?,28?,29?,30?,31-,32-,33+,34+,35-,38-,39-,40+,41+,42-,43-,44-,45+,46-,47-,48-,49-,52+,53+,54+,55+/m1/s1
SMILES	CCCCC[C@H]1CCCCCCCCCC(=O)O[C@@H]2[C@H]([C@H](C)O[C@H]([C@@H]2OC(=O)CC(C)C)O[C@@H]2[C@H]([C@@H]([C@@H](COC(=O)C(C)C(C)O)O[C@H]2O[C@@H]2[C@H]([C@@H]([C@@H](C)O[C@H]2O1)O)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](C)O1)OC(=O)C(C)C(C)O)O)O

Calculated Properties

Physi-Chem Properties

Molecular Weight:	1138.61	Volume:	1117.473 ? Van der Waals volume.
Dense:	1.019	LogP:	3.757 ? The logarithm of the n-octanol/water distribution coefficients.
logD7.4:	4.546 ? The logarithm of the n-octanol/water distribution coefficient at pH=7.4.	LogS:	-4.35 ? The logarithm of aqueous solubility value.
Rotatable Bonds:	19.0	Rigid Bonds:	46.0
TPSA:	340.88 ? Topological Polar Surface Area.	H-Bond Acceptor:	24.0
H-Bond Donor:	8.0	Rings:	5.0
Heavy Atoms:	24.0

MedChem Properties

QED Drug-Likeness Score:	0.062	GASA:	1.0 ? GASA represents the probability of being difficult to synthesize, ranging from 0 to 1.
Synthetic Accessibility Score:	7.887	Fsp³:	0.927
MCE-18:	115.472 ? 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:	0.988	Fluc inhibitor:	0.0 ? The fluc inhibitor value is the probability of being fLuc inhibitors, within the range of 0 to 1.
Blue fluorescence:	0.006 ? The blue fluorescence value is the probability of being blue fluorescence, within the range of 0 to 1	Green fluorescence:	0.002 ? The green fluorescence value is the probability of being green fluorescence, within the range of 0 to 1
Reactive compounds:	0.397	Promiscuous compounds:	0.193

ADMET Properties (ADMETlab3.0)

ADMET: Absorption

Caco-2 Permeability:	-5.665	MDCK Permeability:	-5.021
Pgp-inhibitor:	0.0	Pgp-substrate:	0.682
PAMPA:	0.928 ? 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):	0.002
20% Bioavailability (F20%):	0.011	30% Bioavailability (F30%):	0.986
50% Bioavailability (F50%):	1.0

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.158	MRP1:	0.17
Plasma Protein Binding (PPB):	71.314%	Volume Distribution (VD):	-0.353
Fu:	18.264% ? The fraction unbound in plasms.	OATP1B1 inhibitor:	1.0
OATP1B3 inhibitor:	1.0	BCRP inhibitor:	0.0
BSEP inhibitor:	0.558

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:	0.012
CYP3A4-inhibitor:	0.0	CYP3A4-substrate:	1.0
CYP2B6-substrate:	0.0	CYP2C8-inhibitor:	0.568
HLM stability:	0.998 ? 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):

0.755

Half-life (T1/2):

3.369

ADMET: Toxicity

hERG Blockers:	0.011	hERG Blockers (10um):	0.175
Human Hepatotoxicity (H-HT):	0.669	Drug-induced Liver Injury (DILI):	0.986
AMES Toxicity:	0.872	Rat Oral Acute Toxicity:	0.0
Maximum Recommended Daily Dose:	0.002	Skin Sensitization:	1.0
Carcinogencity:	0.001	Eye Corrosion:	0.0
Eye Irritation:	0.0	Respiratory Toxicity:	0.0
Drug-induced Neurotoxicity:	0.0	Ototoxicity:	1.0
Hematotoxicity:	0.612	Drug-induced Nephrotoxicity:	0.935
Genotoxicity:	0.0	RPMI-8226 Immunitoxicity:	0.608
A549 Cytotoxicity:	0.985	Hek293 Cytotoxicity:	0.194
BCF:	0.383 ? 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:	3.261 ? 48 hour Tetrahymena pyriformis IGC50. The unit of IGC50 is -log10[(mg/L)/(1000*MW)].
LC50DM:	5.15 ? 48 hour Daphnia magna LC50. The unit of LC50DM is -log10[(mg/L)/(1000*MW)].	LC50FM:	4.157 ? 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
NPO3955	Ipomoea stans	Species	Convolvulaceae	Eukaryota	Roots	n.a.	n.a.	PMID[15387658]
NPO3955	Ipomoea stans	Species	Convolvulaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[8594150]
NPO3955	Ipomoea stans	Species	Convolvulaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]

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
ED50	2

Activity Type	# Activity
Cell line	2

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
NPT148	Cell line	HCT-15	Homo sapiens	ED50	>	24.0	ug ml-1	PMID[15387658]
NPT382	Cell line	OVCAR-5	Homo sapiens	ED50	>	25.0	ug ml-1	PMID[15387658]

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 NPC478731 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	22416
0.1-0.2	25001
0.2-0.3	2262
0.3-0.4	53
0.4-0.5	30
0.5-0.6	46
0.6-0.7	28
0.7-0.8	0
0.8-0.85	5
0.85-0.9	5
0.9-0.95	1
0.95-1	0

Similarity Score	Similarity Level	Natural Product ID
0.9	High Similarity	NPC478730
0.878	High Similarity	NPC478732
0.8675	High Similarity	NPC475270
0.8675	High Similarity	NPC475327
0.8659	High Similarity	NPC476087
0.8659	High Similarity	NPC475667
0.8256	Intermediate Similarity	NPC476066
0.814	Intermediate Similarity	NPC475525
0.814	Intermediate Similarity	NPC475540
0.8068	Intermediate Similarity	NPC473605
0.8068	Intermediate Similarity	NPC475375
0.7955	Intermediate Similarity	NPC475164
0.7471	Intermediate Similarity	NPC186992
0.7356	Intermediate Similarity	NPC297768
0.7356	Intermediate Similarity	NPC173328
0.725	Intermediate Similarity	NPC606819
0.7159	Intermediate Similarity	NPC479058
0.7045	Intermediate Similarity	NPC60849
0.7011	Intermediate Similarity	NPC477344
0.6897	Remote Similarity	NPC478734
0.6742	Remote Similarity	NPC478733
0.6629	Remote Similarity	NPC479059
0.6598	Remote Similarity	NPC475241
0.6484	Remote Similarity	NPC267592
0.6452	Remote Similarity	NPC238264
0.6452	Remote Similarity	NPC483170
0.6452	Remote Similarity	NPC477345
0.6344	Remote Similarity	NPC307400
0.6344	Remote Similarity	NPC27289
0.6344	Remote Similarity	NPC119583
0.6292	Remote Similarity	NPC113745
0.6292	Remote Similarity	NPC477320
0.6292	Remote Similarity	NPC477323
0.6292	Remote Similarity	NPC477325
0.6292	Remote Similarity	NPC609436
0.6264	Remote Similarity	NPC158302
0.625	Remote Similarity	NPC281563
0.6211	Remote Similarity	NPC115013
0.6196	Remote Similarity	NPC109887
0.6186	Remote Similarity	NPC269318
0.617	Remote Similarity	NPC143421
0.6146	Remote Similarity	NPC183888
0.6146	Remote Similarity	NPC224953
0.6087	Remote Similarity	NPC477326
0.6082	Remote Similarity	NPC123204
0.6064	Remote Similarity	NPC477319
0.6042	Remote Similarity	NPC290012
0.5979	Remote Similarity	NPC126685
0.5914	Remote Similarity	NPC600446
0.5914	Remote Similarity	NPC605013
0.5909	Remote Similarity	NPC477350
0.5876	Remote Similarity	NPC169345
0.5843	Remote Similarity	NPC146380
0.5816	Remote Similarity	NPC184915
0.5816	Remote Similarity	NPC259294
0.5806	Remote Similarity	NPC89843
0.5761	Remote Similarity	NPC22742
0.5761	Remote Similarity	NPC477346
0.5714	Remote Similarity	NPC238056
0.57	Remote Similarity	NPC44782
0.5644	Remote Similarity	NPC478728
0.5638	Remote Similarity	NPC477332
0.5596	Remote Similarity	NPC610996
0.5591	Remote Similarity	NPC477349
0.5588	Remote Similarity	NPC478727
0.5532	Remote Similarity	NPC604005
0.5532	Remote Similarity	NPC605014
0.5505	Remote Similarity	NPC611287
0.5495	Remote Similarity	NPC600721
0.5495	Remote Similarity	NPC605872
0.5464	Remote Similarity	NPC478722
0.5464	Remote Similarity	NPC479061
0.5464	Remote Similarity	NPC478725
0.5408	Remote Similarity	NPC478723
0.5408	Remote Similarity	NPC478724
0.5408	Remote Similarity	NPC479060
0.54	Remote Similarity	NPC477317
0.54	Remote Similarity	NPC477318
0.5354	Remote Similarity	NPC472204
0.5351	Remote Similarity	NPC472352
0.5326	Remote Similarity	NPC475425
0.5315	Remote Similarity	NPC600672
0.5306	Remote Similarity	NPC146992
0.5306	Remote Similarity	NPC85759
0.53	Remote Similarity	NPC478726
0.5294	Remote Similarity	NPC472200
0.5263	Remote Similarity	NPC610997
0.5253	Remote Similarity	NPC472205
0.52	Remote Similarity	NPC294748
0.5196	Remote Similarity	NPC479057
0.513	Remote Similarity	NPC600940
0.5114	Remote Similarity	NPC479056
0.5096	Remote Similarity	NPC477347

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC478731 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.5 or Top200).

range	Tanimoto Coefficient
0-0.1	7064
0.1-0.2	2033
0.2-0.3	53
0.3-0.4	0
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