NPASS Compound

Natural Product: NPC481080

Natural Product ID	NPC481080
Common Name ? The InCHIKey will be temporarily assigned as the "Common Name" if no IUPAC name or alternative short name is available.	CDHQYHBOEFFPFG-CBYDVUCMSA-N
IUPAC Name	n.a.
Synonyms
Synthetic Gene Cluster	n.a.
ChEMBL Identifier	n.a.
PubChem CID	46888053
Chemical Classification	CHEMONTID:0000000 [Organic compounds] [CHEMONTID:0000012] Lipids and lipid-like molecules [CHEMONTID:0000259] Prenol lipids [CHEMONTID:0002049] Terpene glycosides [CHEMONTID:0001580] Triterpene glycosides [CHEMONTID:0002358] Triterpene 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 198208 0 0 0 0 0 0 0 0999 V2000 10.4098 3.1312 0.7618 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5839 2.2330 -0.1210 C 0 0 1 0 0 0 0 0 0 0 0 0 10.0112 2.3990 -1.5530 C 0 0 1 0 0 0 0 0 0 0 0 0 10.4361 1.0699 -2.0846 C 0 0 2 0 0 0 0 0 0 0 0 0 9.4037 -0.0062 -1.8665 C 0 0 2 0 0 0 0 0 0 0 0 0 8.9446 0.0554 -0.3972 C 0 0 1 0 0 0 0 0 0 0 0 0 9.8362 0.9102 0.3125 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7199 0.2603 -0.2071 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5128 0.1215 0.0768 C 0 0 2 0 0 0 0 0 0 0 0 0 5.5790 0.6066 -1.0302 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1577 -0.4973 -1.9605 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2722 -1.4055 -1.4061 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5230 1.3393 -0.6318 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8710 0.9916 0.5341 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7463 0.7992 1.7213 C 0 0 1 0 0 0 0 0 0 0 0 0 6.1994 0.9591 1.3619 C 0 0 1 0 0 0 0 0 0 0 0 0 6.9605 0.3961 2.3721 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4980 1.7942 2.6979 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0049 -0.0583 0.3932 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6699 0.2862 0.5981 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9562 0.3862 -0.7583 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3534 -0.9147 -1.1608 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7478 -1.3506 -0.2057 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7238 -2.8450 -0.2015 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4899 -0.6836 1.1098 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4702 -1.1624 2.1252 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8447 -0.7544 1.7106 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1768 -0.7671 0.2725 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.0539 -2.0116 0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0357 -0.7454 -0.7029 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5594 -1.3136 -1.9809 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6728 -0.3648 -2.3805 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3182 0.3901 -1.5440 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4005 1.2873 -2.0863 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.6397 1.1570 -3.5393 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5931 2.2422 -3.9938 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8471 1.6964 -4.6161 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9074 3.0779 -5.0345 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9838 3.1500 -2.8500 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5515 2.3733 -1.7007 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6319 1.2236 -1.2614 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.3271 1.3838 0.2112 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3521 0.3957 0.6989 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0490 0.4162 -0.0671 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3729 1.7527 0.2625 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4151 -0.0118 -1.4481 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0632 -0.9535 -2.2015 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.6141 -0.1827 -0.7777 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.4320 -1.3629 -0.9290 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.3778 -2.0495 0.4412 C 0 0 1 0 0 0 0 0 0 0 0 0 -10.2271 -1.3168 1.4216 C 0 0 2 0 0 0 0 0 0 0 0 0 -11.6544 -1.2169 0.8946 C 0 0 1 0 0 0 0 0 0 0 0 0 -11.7337 -1.6404 -0.5027 C 0 0 1 0 0 0 0 0 0 0 0 0 -12.9796 -1.4081 -1.2851 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.1902 -1.7724 -0.9186 O 0 0 0 0 0 0 0 0 0 0 0 0 -14.8816 -1.2320 0.0978 C 0 0 1 0 0 0 0 0 0 0 0 0 -16.1927 -0.5805 -0.4160 C 0 0 1 0 0 0 0 0 0 0 0 0 -17.3646 -0.9198 0.4476 C 0 0 2 0 0 0 0 0 0 0 0 0 -17.0460 -0.8120 1.9291 C 0 0 1 0 0 0 0 0 0 0 0 0 -15.6854 -1.4156 2.1618 C 0 0 1 0 0 0 0 0 0 0 0 0 -15.6835 -2.1981 3.4276 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.0692 -1.3123 4.4520 O 0 0 0 0 0 0 0 0 0 0 0 0 -15.3168 -2.1729 1.0280 O 0 0 0 0 0 0 0 0 0 0 0 0 -17.0786 0.5254 2.3503 O 0 0 0 0 0 0 0 0 0 0 0 0 -17.8812 -2.1772 0.1518 O 0 0 0 0 0 0 0 0 0 0 0 0 -16.0500 0.8114 -0.4109 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.7089 -1.0178 -1.2541 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.4995 -1.9259 1.7716 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.7025 -0.0438 1.7273 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.5557 -3.4031 0.3764 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9361 -0.5992 1.5564 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6081 -1.9344 1.7105 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9163 0.0461 2.9483 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0425 -1.2245 -2.0632 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5945 0.6805 -1.3671 O 0 0 0 0 0 0 0 0 0 0 0 0 12.6073 0.3024 -2.2346 C 0 0 1 0 0 0 0 0 0 0 0 0 13.7748 1.2536 -2.0483 C 0 0 1 0 0 0 0 0 0 0 0 0 14.3559 1.2753 -0.6896 C 0 0 2 0 0 0 0 0 0 0 0 0 14.1769 0.0021 0.0632 C 0 0 1 0 0 0 0 0 0 0 0 0 13.1143 -0.9047 -0.4197 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0435 -0.9498 -1.8195 O 0 0 0 0 0 0 0 0 0 0 0 0 15.4346 -0.6148 0.1350 O 0 0 0 0 0 0 0 0 0 0 0 0 15.9498 -0.5876 1.4277 C 0 0 1 0 0 0 0 0 0 0 0 0 16.2526 -1.9434 1.9844 C 0 0 1 0 0 0 0 0 0 0 0 0 17.3592 -1.8264 2.9898 C 0 0 2 0 0 0 0 0 0 0 0 0 17.4402 -0.4732 3.6490 C 0 0 1 0 0 0 0 0 0 0 0 0 17.3475 0.6499 2.6493 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1338 0.1343 1.3699 O 0 0 0 0 0 0 0 0 0 0 0 0 16.3335 -0.3424 4.4969 O 0 0 0 0 0 0 0 0 0 0 0 0 18.5727 -2.1647 2.3962 O 0 0 0 0 0 0 0 0 0 0 0 0 15.1505 -2.5460 2.6031 O 0 0 0 0 0 0 0 0 0 0 0 0 13.7368 2.3098 0.0418 O 0 0 0 0 0 0 0 0 0 0 0 0 14.7340 0.8851 -3.0052 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9247 2.8809 -2.2783 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7973 3.4871 1.6215 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7728 3.9824 0.1592 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3117 2.6068 1.1624 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5359 2.4959 -0.0116 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8191 3.1592 -1.6000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6767 1.0770 -3.1798 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5255 0.1155 -2.5399 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2480 -0.9874 -0.0277 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1008 -0.8846 0.3836 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2083 1.3022 -1.6882 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6229 -0.0769 -2.8675 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0483 -1.0229 -2.4256 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8333 -1.9017 -2.1544 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2237 1.8943 0.7592 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5724 -0.1546 2.2438 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5326 1.9802 1.1902 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5547 -0.4192 2.7392 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4305 1.4137 3.6096 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6544 1.3308 0.9610 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7571 0.6332 -1.4802 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2140 1.1793 -0.7831 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0284 -0.7785 -2.1907 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1259 -1.7290 -1.2611 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2508 -3.1646 -1.1538 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3214 -3.2485 -0.3633 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2159 -3.3491 0.6188 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7613 0.4072 0.9369 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2599 -0.6711 3.1148 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3842 -2.2497 2.3425 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5394 -1.4958 2.2381 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1245 0.1995 2.2533 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6417 -2.1681 0.9744 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4538 -2.9319 -0.0672 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7726 -1.8299 -0.7747 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7890 0.3372 -0.9042 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8329 -1.3349 -2.8214 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0554 -2.3006 -1.8981 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9041 -0.3666 -3.4569 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9708 2.3292 -1.9319 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9369 0.1681 -3.9056 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6282 1.3367 -4.0404 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0679 2.1531 -5.6163 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8123 0.6193 -4.7881 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7641 1.9465 -4.0116 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1906 3.8081 -4.6085 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7034 3.5694 -5.6494 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3993 2.3601 -5.7381 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1904 3.8423 -2.5390 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8206 3.7988 -3.2362 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5572 2.0067 -1.9686 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6873 3.0931 -0.8541 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3071 1.1714 0.7443 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1215 2.4403 0.4495 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0745 0.6785 1.7498 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8182 -0.5956 0.7823 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6986 1.7112 1.1247 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1208 2.5416 0.5087 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8533 2.1571 -0.6491 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9432 -2.0472 -1.6299 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3083 -1.8965 0.7803 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2782 -1.8482 2.4156 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.0033 -0.1400 0.9503 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.5688 -2.7635 -0.5305 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.8050 -1.8726 -2.3373 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.0012 -0.2945 -1.5623 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.3365 -0.4289 0.6665 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.3599 -0.9180 -1.4363 H 0 0 0 0 0 0 0 0 0 0 0 0 -18.1887 -0.1886 0.2526 H 0 0 0 0 0 0 0 0 0 0 0 0 -17.8390 -1.3426 2.4751 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.9425 -0.5784 2.2870 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.6684 -2.6028 3.6834 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.4262 -3.0091 3.4357 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.3485 -1.2339 5.1319 H 0 0 0 0 0 0 0 0 0 0 0 0 -18.0307 0.8006 2.3765 H 0 0 0 0 0 0 0 0 0 0 0 0 -18.2611 -2.5661 0.9905 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.6987 1.1004 0.4771 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.6004 -1.4767 2.6393 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4247 0.5092 2.1265 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8658 -3.7251 1.2502 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9169 -2.7439 2.0111 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2277 -2.1849 0.8110 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3503 -1.8575 2.5400 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1406 0.8027 3.0421 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9299 0.4868 3.1726 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8274 -0.7913 3.6748 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3515 -1.9467 -2.1107 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2819 0.2933 -3.2867 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4654 2.3143 -2.2897 H 0 0 0 0 0 0 0 0 0 0 0 0 15.4528 1.5195 -0.7960 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9375 0.2915 1.1264 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0919 -0.6045 -0.0420 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2288 -1.9535 -0.0246 H 0 0 0 0 0 0 0 0 0 0 0 0 15.2492 -0.0470 2.1031 H 0 0 0 0 0 0 0 0 0 0 0 0 16.5421 -2.6191 1.1446 H 0 0 0 0 0 0 0 0 0 0 0 0 17.1832 -2.5592 3.8079 H 0 0 0 0 0 0 0 0 0 0 0 0 18.3863 -0.3917 4.2235 H 0 0 0 0 0 0 0 0 0 0 0 0 16.5042 1.3490 2.8523 H 0 0 0 0 0 0 0 0 0 0 0 0 18.3151 1.2158 2.6785 H 0 0 0 0 0 0 0 0 0 0 0 0 16.6169 -0.3030 5.4361 H 0 0 0 0 0 0 0 0 0 0 0 0 19.1937 -1.3951 2.4807 H 0 0 0 0 0 0 0 0 0 0 0 0 15.2463 -3.5398 2.5746 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2550 2.9340 -0.5628 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2544 0.8607 -3.8893 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7622 2.3892 -3.1240 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 10 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 15 18 1 0 14 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 1 23 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 1 28 30 1 0 30 31 1 0 31 32 1 0 32 33 2 0 33 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 36 38 1 0 36 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 42 43 1 0 43 44 1 0 44 45 1 6 41 46 1 1 46 47 2 0 46 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 54 55 1 0 55 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 60 63 1 0 59 64 1 0 58 65 1 0 57 66 1 0 53 67 1 0 52 68 1 0 51 69 1 0 50 70 1 0 25 71 1 0 71 72 1 0 71 73 1 0 5 74 1 0 4 75 1 0 75 76 1 0 76 77 1 0 77 78 1 0 78 79 1 0 79 80 1 0 80 81 1 0 79 82 1 0 82 83 1 0 83 84 1 0 84 85 1 0 85 86 1 0 86 87 1 0 87 88 1 0 86 89 1 0 85 90 1 0 84 91 1 0 78 92 1 0 77 93 1 0 3 94 1 0 7 2 1 0 16 9 1 0 71 20 1 0 81 76 1 0 88 83 1 0 30 23 1 0 44 33 1 0 67 49 1 0 44 28 1 0 63 56 1 0 41 34 1 0 1 95 1 0 1 96 1 0 1 97 1 0 2 98 1 6 3 99 1 1 4100 1 6 5101 1 6 6102 1 1 9103 1 1 10104 1 6 11105 1 0 11106 1 0 12107 1 0 14108 1 1 15109 1 1 16110 1 6 17111 1 0 18112 1 0 20113 1 1 21114 1 0 21115 1 0 22116 1 0 22117 1 0 24118 1 0 24119 1 0 24120 1 0 25121 1 6 26122 1 0 26123 1 0 27124 1 0 27125 1 0 29126 1 0 29127 1 0 29128 1 0 30129 1 6 31130 1 0 31131 1 0 32132 1 0 34133 1 6 35134 1 0 35135 1 0 37136 1 0 37137 1 0 37138 1 0 38139 1 0 38140 1 0 38141 1 0 39142 1 0 39143 1 0 40144 1 0 40145 1 0 42146 1 0 42147 1 0 43148 1 0 43149 1 0 45150 1 0 45151 1 0 45152 1 0 49153 1 6 50154 1 1 51155 1 1 52156 1 6 53157 1 1 54158 1 0 54159 1 0 56160 1 1 57161 1 6 58162 1 6 59163 1 1 60164 1 1 61165 1 0 61166 1 0 62167 1 0 64168 1 0 65169 1 0 66170 1 0 68171 1 0 69172 1 0 70173 1 0 72174 1 0 72175 1 0 72176 1 0 73177 1 0 73178 1 0 73179 1 0 74180 1 0 76181 1 6 77182 1 6 78183 1 6 79184 1 1 80185 1 0 80186 1 0 83187 1 1 84188 1 6 85189 1 1 86190 1 1 87191 1 0 87192 1 0 89193 1 0 90194 1 0 91195 1 0 92196 1 0 93197 1 0 94198 1 0 M END

Standard InCHIKey	CDHQYHBOEFFPFG-CBYDVUCMSA-N
Standard InCHI	InChI=1S/C64H104O30/c1-25-36(68)51(93-54-45(77)40(72)32(24-85-54)89-52-44(76)37(69)28(67)22-83-52)49(81)57(86-25)92-50-30(21-66)88-55(48(80)43(50)75)91-35-12-13-61(6)33(60(35,4)5)11-14-63(8)34(61)10-9-26-27-19-59(2,3)15-17-64(27,18-16-62(26,63)7)58(82)94-56-47(79)42(74)39(71)31(90-56)23-84-53-46(78)41(73)38(70)29(20-65)87-53/h9,25,27-57,65-81H,10-24H2,1-8H3/t25-,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+,52-,53+,54-,55-,56-,57-,61-,62+,63+,64-/m0/s1
SMILES	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]1[C@@H](CO)O[C@H]([C@@H]([C@H]1O)O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2CC=C2[C@H]4CC(C)(C)CC[C@@]4(CC[C@@]32C)C(=O)O[C@H]2[C@@H]([C@H]([C@@H]([C@@H](CO[C@H]3[C@@H]([C@H]([C@@H]([C@@H](CO)O3)O)O)O)O2)O)O)O)C1(C)C)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O)O)O)O

Calculated Properties

Physi-Chem Properties

Molecular Weight:	1352.66	Volume:	1279.812 ? Van der Waals volume.
Dense:	1.057	LogP:	0.612 ? The logarithm of the n-octanol/water distribution coefficients.
logD7.4:	1.401 ? The logarithm of the n-octanol/water distribution coefficient at pH=7.4.	LogS:	-3.764 ? The logarithm of aqueous solubility value.
Rotatable Bonds:	16.0	Rigid Bonds:	63.0
TPSA:	471.74 ? Topological Polar Surface Area.	H-Bond Acceptor:	30.0
H-Bond Donor:	17.0	Rings:	11.0
Heavy Atoms:	30.0

MedChem Properties

QED Drug-Likeness Score:	0.042	GASA:	1.0 ? GASA represents the probability of being difficult to synthesize, ranging from 0 to 1.
Synthetic Accessibility Score:	7.64	Fsp³:	0.953
MCE-18:	238.0 ? 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:	0.742	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:	0.0 ? The green fluorescence value is the probability of being green fluorescence, within the range of 0 to 1
Reactive compounds:	0.363	Promiscuous compounds:	0.074

ADMET Properties (ADMETlab3.0)

ADMET: Absorption

Caco-2 Permeability:	-7.063	MDCK Permeability:	-5.11
Pgp-inhibitor:	0.0	Pgp-substrate:	0.143
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):	0.991
20% Bioavailability (F20%):	0.032	30% Bioavailability (F30%):	1.0
50% Bioavailability (F50%):	1.0

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.009	MRP1:	0.0
Plasma Protein Binding (PPB):	49.432%	Volume Distribution (VD):	-0.255
Fu:	27.523% ? The fraction unbound in plasms.	OATP1B1 inhibitor:	1.0
OATP1B3 inhibitor:	1.0	BCRP inhibitor:	0.003
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:	0.408	CYP3A4-substrate:	0.038
CYP2B6-substrate:	0.0	CYP2C8-inhibitor:	0.972
HLM stability:	0.025 ? 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):

-1.271

Half-life (T1/2):

5.365

ADMET: Toxicity

hERG Blockers:	0.001	hERG Blockers (10um):	0.002
Human Hepatotoxicity (H-HT):	0.746	Drug-induced Liver Injury (DILI):	0.983
AMES Toxicity:	0.994	Rat Oral Acute Toxicity:	0.0
Maximum Recommended Daily Dose:	0.0	Skin Sensitization:	1.0
Carcinogencity:	0.003	Eye Corrosion:	0.0
Eye Irritation:	0.0	Respiratory Toxicity:	0.0
Drug-induced Neurotoxicity:	0.0	Ototoxicity:	1.0
Hematotoxicity:	0.42	Drug-induced Nephrotoxicity:	0.996
Genotoxicity:	0.062	RPMI-8226 Immunitoxicity:	0.392
A549 Cytotoxicity:	0.944	Hek293 Cytotoxicity:	0.513
BCF:	1.741 ? 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:	3.934 ? 48 hour Tetrahymena pyriformis IGC50. The unit of IGC50 is -log10[(mg/L)/(1000*MW)].
LC50DM:	5.486 ? 48 hour Daphnia magna LC50. The unit of LC50DM is -log10[(mg/L)/(1000*MW)].	LC50FM:	4.637 ? 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
NPO2435	Cephalaria scoparia	Species	Caprifoliaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[20384364]
NPO2435	Cephalaria scoparia	Species	Caprifoliaceae	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

Activity Type	# Activity
MIC	8

Activity Type	# Activity
Organism	8

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
NPT1190	Organism	Salmonella enterica	Salmonella enterica	MIC	=	64.0	ug.mL-1	PMID[20384364]
NPT173	Organism	Klebsiella pneumoniae	Klebsiella pneumoniae	MIC	=	64.0	ug.mL-1	PMID[20384364]
NPT19	Organism	Escherichia coli	Escherichia coli	MIC	=	128.0	ug.mL-1	PMID[20384364]
NPT18	Organism	Pseudomonas aeruginosa	Pseudomonas aeruginosa	MIC	=	64.0	ug.mL-1	PMID[20384364]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	256.0	ug.mL-1	PMID[20384364]
NPT17	Organism	Staphylococcus epidermidis	Staphylococcus epidermidis	MIC	=	128.0	ug.mL-1	PMID[20384364]
NPT175	Organism	Enterococcus faecalis	Enterococcus faecalis	MIC	=	64.0	ug.mL-1	PMID[20384364]
NPT314	Organism	Bacillus cereus	Bacillus cereus	MIC	=	16.0	ug.mL-1	PMID[20384364]

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 NPC481080 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	24095
0.1-0.2	21703
0.2-0.3	2725
0.3-0.4	769
0.4-0.5	316
0.5-0.6	75
0.6-0.7	76
0.7-0.8	0
0.8-0.85	9
0.85-0.9	15
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Natural Product ID
0.887	High Similarity	NPC250247
0.8839	High Similarity	NPC41061
0.8839	High Similarity	NPC227551
0.8772	High Similarity	NPC261506
0.8772	High Similarity	NPC4328
0.8684	High Similarity	NPC236638
0.8684	High Similarity	NPC294453
0.8684	High Similarity	NPC305981
0.8679	High Similarity	NPC295823
0.8679	High Similarity	NPC174720
0.8679	High Similarity	NPC475467
0.8649	High Similarity	NPC488560
0.8559	High Similarity	NPC475160
0.8559	High Similarity	NPC473714
0.8522	High Similarity	NPC481081
0.8496	Intermediate Similarity	NPC476068
0.8435	Intermediate Similarity	NPC43550
0.8304	Intermediate Similarity	NPC123199
0.8136	Intermediate Similarity	NPC298034
0.8136	Intermediate Similarity	NPC71065
0.8125	Intermediate Similarity	NPC79643
0.8051	Intermediate Similarity	NPC202828
0.8051	Intermediate Similarity	NPC119592
0.8	Intermediate Similarity	NPC241909
0.7982	Intermediate Similarity	NPC135904
0.7815	Intermediate Similarity	NPC65105
0.7768	Intermediate Similarity	NPC481078
0.775	Intermediate Similarity	NPC136768
0.7719	Intermediate Similarity	NPC60557
0.7719	Intermediate Similarity	NPC475287
0.7719	Intermediate Similarity	NPC67857
0.7692	Intermediate Similarity	NPC48499
0.7647	Intermediate Similarity	NPC110633
0.7561	Intermediate Similarity	NPC220160
0.7407	Intermediate Similarity	NPC295371
0.7387	Intermediate Similarity	NPC148417
0.7295	Intermediate Similarity	NPC258617
0.7295	Intermediate Similarity	NPC475514
0.7281	Intermediate Similarity	NPC481079
0.7232	Intermediate Similarity	NPC63159
0.7203	Intermediate Similarity	NPC192600
0.7119	Intermediate Similarity	NPC76972
0.7119	Intermediate Similarity	NPC469782
0.7119	Intermediate Similarity	NPC204414
0.7064	Intermediate Similarity	NPC475516
0.7063	Intermediate Similarity	NPC70809
0.7054	Intermediate Similarity	NPC104071
0.7025	Intermediate Similarity	NPC100639
0.6991	Remote Similarity	NPC102439
0.6964	Remote Similarity	NPC223301
0.6964	Remote Similarity	NPC171544
0.696	Remote Similarity	NPC293330
0.6897	Remote Similarity	NPC104372
0.6875	Remote Similarity	NPC224381
0.6875	Remote Similarity	NPC469946
0.6875	Remote Similarity	NPC469778
0.6855	Remote Similarity	NPC57484
0.6831	Remote Similarity	NPC469776
0.6806	Remote Similarity	NPC32723
0.6803	Remote Similarity	NPC155410
0.6759	Remote Similarity	NPC481323
0.6757	Remote Similarity	NPC235405
0.6721	Remote Similarity	NPC165204
0.6697	Remote Similarity	NPC90856
0.6696	Remote Similarity	NPC249848
0.6696	Remote Similarity	NPC473459
0.6696	Remote Similarity	NPC107966
0.6667	Remote Similarity	NPC135334
0.6667	Remote Similarity	NPC295941
0.6667	Remote Similarity	NPC112352
0.6638	Remote Similarity	NPC235438
0.6622	Remote Similarity	NPC481324
0.6609	Remote Similarity	NPC30735
0.6583	Remote Similarity	NPC187290
0.6581	Remote Similarity	NPC297263
0.6486	Remote Similarity	NPC29069
0.648	Remote Similarity	NPC470218
0.6471	Remote Similarity	NPC114484
0.6446	Remote Similarity	NPC31838
0.6441	Remote Similarity	NPC475504
0.6422	Remote Similarity	NPC128925
0.6418	Remote Similarity	NPC480422
0.6417	Remote Similarity	NPC301449
0.6417	Remote Similarity	NPC601290
0.641	Remote Similarity	NPC159309
0.641	Remote Similarity	NPC46665
0.641	Remote Similarity	NPC86222
0.6404	Remote Similarity	NPC473373
0.6396	Remote Similarity	NPC214484
0.637	Remote Similarity	NPC469775
0.6358	Remote Similarity	NPC469777
0.6351	Remote Similarity	NPC469774
0.6348	Remote Similarity	NPC39211
0.6308	Remote Similarity	NPC161717
0.6234	Remote Similarity	NPC469772
0.6225	Remote Similarity	NPC100925
0.622	Remote Similarity	NPC191827
0.6198	Remote Similarity	NPC281148
0.6154	Remote Similarity	NPC469773
0.6134	Remote Similarity	NPC10607
0.6127	Remote Similarity	NPC472268
0.6121	Remote Similarity	NPC150400
0.6106	Remote Similarity	NPC204458
0.6098	Remote Similarity	NPC80986
0.609	Remote Similarity	NPC309223
0.609	Remote Similarity	NPC302543
0.6083	Remote Similarity	NPC475591
0.6083	Remote Similarity	NPC236870
0.6061	Remote Similarity	NPC471385
0.6056	Remote Similarity	NPC297950
0.6053	Remote Similarity	NPC1046
0.6053	Remote Similarity	NPC78046
0.6048	Remote Similarity	NPC473826
0.6047	Remote Similarity	NPC54636
0.6033	Remote Similarity	NPC222580
0.6033	Remote Similarity	NPC609763
0.6031	Remote Similarity	NPC13998
0.6031	Remote Similarity	NPC286457
0.6017	Remote Similarity	NPC213674
0.6016	Remote Similarity	NPC219180
0.6016	Remote Similarity	NPC251263
0.6	Remote Similarity	NPC40775
0.6	Remote Similarity	NPC251768
0.6	Remote Similarity	NPC85154
0.5984	Remote Similarity	NPC123522
0.5983	Remote Similarity	NPC173583
0.5932	Remote Similarity	NPC157868
0.592	Remote Similarity	NPC104137
0.592	Remote Similarity	NPC26626
0.5912	Remote Similarity	NPC102505
0.5912	Remote Similarity	NPC488514
0.5899	Remote Similarity	NPC33012
0.5891	Remote Similarity	NPC166422
0.5882	Remote Similarity	NPC263756
0.5873	Remote Similarity	NPC11242
0.5868	Remote Similarity	NPC101744
0.5865	Remote Similarity	NPC470876
0.5847	Remote Similarity	NPC58448
0.5841	Remote Similarity	NPC256798
0.5833	Remote Similarity	NPC192791
0.5828	Remote Similarity	NPC472269
0.5827	Remote Similarity	NPC8524
0.5775	Remote Similarity	NPC475368
0.575	Remote Similarity	NPC473343
0.575	Remote Similarity	NPC76497
0.5738	Remote Similarity	NPC480475
0.5692	Remote Similarity	NPC471384
0.5691	Remote Similarity	NPC470515
0.5676	Remote Similarity	NPC237503
0.5672	Remote Similarity	NPC480418
0.5649	Remote Similarity	NPC480419
0.5639	Remote Similarity	NPC4749
0.5636	Remote Similarity	NPC167383
0.5625	Remote Similarity	NPC489208
0.561	Remote Similarity	NPC164389
0.561	Remote Similarity	NPC488526
0.5608	Remote Similarity	NPC45606
0.56	Remote Similarity	NPC134835
0.5573	Remote Similarity	NPC133818
0.5571	Remote Similarity	NPC480417
0.5556	Remote Similarity	NPC189884
0.5556	Remote Similarity	NPC473452
0.5556	Remote Similarity	NPC138334
0.553	Remote Similarity	NPC475209
0.5528	Remote Similarity	NPC109588
0.5528	Remote Similarity	NPC160415
0.5528	Remote Similarity	NPC309714
0.5528	Remote Similarity	NPC30289
0.5504	Remote Similarity	NPC75287
0.55	Remote Similarity	NPC139894
0.5492	Remote Similarity	NPC161674
0.5492	Remote Similarity	NPC473734
0.5489	Remote Similarity	NPC471550
0.5484	Remote Similarity	NPC173859
0.5484	Remote Similarity	NPC148603
0.5481	Remote Similarity	NPC21691
0.5476	Remote Similarity	NPC469821
0.5455	Remote Similarity	NPC23020
0.5455	Remote Similarity	NPC475899
0.5455	Remote Similarity	NPC323341
0.5455	Remote Similarity	NPC470911
0.544	Remote Similarity	NPC258885
0.5433	Remote Similarity	NPC73318
0.541	Remote Similarity	NPC473884
0.541	Remote Similarity	NPC470512
0.5403	Remote Similarity	NPC117714
0.5391	Remote Similarity	NPC324875
0.5391	Remote Similarity	NPC292677
0.5385	Remote Similarity	NPC209894
0.5373	Remote Similarity	NPC283417
0.5373	Remote Similarity	NPC200049
0.5349	Remote Similarity	NPC480473
0.5349	Remote Similarity	NPC480474
0.5339	Remote Similarity	NPC161434
0.5328	Remote Similarity	NPC480420
0.5323	Remote Similarity	NPC242840
0.5317	Remote Similarity	NPC68175
0.5315	Remote Similarity	NPC489209
0.5303	Remote Similarity	NPC610204

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC481080 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.5 or Top200).

range	Tanimoto Coefficient
0-0.1	7739
0.1-0.2	1350
0.2-0.3	55
0.3-0.4	6
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