NPASS Compound

Natural Product: NPC488309

Natural Product ID	NPC488309
Common Name ? The InCHIKey will be temporarily assigned as the "Common Name" if no IUPAC name or alternative short name is available.	JJGYHRNOSFFYSP-FOMPCFLBSA-N
IUPAC Name	n.a.
Synonyms
Synthetic Gene Cluster	n.a.
ChEMBL Identifier	n.a.
PubChem CID	44566566
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 183191 0 0 0 0 0 0 0 0999 V2000 14.1332 2.5736 -0.0464 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1724 3.6785 0.1761 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8815 3.4603 0.1046 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3465 2.1547 -0.1879 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0004 1.1105 -0.3932 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9459 2.0147 -0.2556 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3095 0.7923 -0.5349 C 0 0 1 0 0 0 0 0 0 0 0 0 8.4837 0.2631 0.6256 C 0 0 1 0 0 0 0 0 0 0 0 0 7.1992 1.0286 0.8090 C 0 0 1 0 0 0 0 0 0 0 0 0 7.6359 2.3940 1.3811 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2967 2.2445 2.5704 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4945 1.2627 -0.5068 C 0 0 1 0 0 0 0 0 0 0 0 0 7.0844 0.4604 -1.6290 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5406 0.8331 -1.8350 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7054 2.1730 -2.5150 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1135 -0.1973 -2.8052 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0195 1.0381 -0.4059 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2095 1.9253 -0.9166 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7424 1.8491 -0.8979 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2744 0.5061 -0.4706 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7682 0.3886 -0.4230 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0973 1.6713 0.0455 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3197 0.2348 -1.8746 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5660 -0.9164 -2.1015 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6980 -0.9768 -1.0693 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0924 -1.2240 0.2300 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0777 -2.7559 0.4280 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0254 -0.7372 1.3344 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3078 -0.7156 0.4546 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3113 -1.8350 0.6372 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5585 -1.3040 1.2383 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0225 0.0286 0.7201 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0545 1.0208 1.8554 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4603 -0.1680 0.2572 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5173 -1.2631 -0.8195 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3739 -0.6364 1.3684 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3303 0.4200 1.8477 C 0 0 1 0 0 0 0 0 0 0 0 0 7.1275 -0.1475 2.8382 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5126 0.1060 -1.1289 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6750 -0.0647 -1.8521 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.9774 0.0633 -1.1123 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.9458 1.0100 -1.6406 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.5653 1.7753 -2.8980 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.0875 1.9652 -2.9296 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6825 2.8673 -1.8622 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8761 2.6570 -0.9318 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2763 4.1446 -1.8796 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5326 0.7265 -2.9722 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9228 0.9763 -4.0095 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4051 1.9882 -0.7497 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.7966 2.1380 -0.8011 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.3816 1.6599 0.5084 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.9853 2.4642 1.6893 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.8426 3.9394 1.3940 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.3437 4.1799 -0.0147 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1220 3.4759 -0.9480 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8705 4.4339 2.2782 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8621 1.9966 2.3434 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.7895 1.6896 0.4028 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.2957 0.3882 0.5172 C 0 0 1 0 0 0 0 0 0 0 0 0 -11.1580 0.2104 1.7414 C 0 0 1 0 0 0 0 0 0 0 0 0 -12.3736 1.0867 1.6161 C 0 0 2 0 0 0 0 0 0 0 0 0 -13.0783 0.7778 0.3343 C 0 0 1 0 0 0 0 0 0 0 0 0 -12.3086 -0.2317 -0.4952 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.9868 0.0817 -0.6139 O 0 0 0 0 0 0 0 0 0 0 0 0 -14.2990 0.1745 0.6314 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.9494 2.4194 1.7150 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.5340 -1.1181 1.9032 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5894 -1.2221 -1.1252 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4689 -1.8975 0.0915 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.6770 -1.9901 0.9423 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.6727 -3.3599 1.6393 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.7320 -4.3847 0.4975 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.4915 -4.1820 -0.3687 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.9502 -4.1640 -1.7939 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8436 -3.1422 -2.0647 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8066 -3.0651 -0.0243 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.8423 -4.0797 -0.2774 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.7260 -3.5376 2.4926 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6349 -1.0801 2.0276 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2971 -1.1133 0.3628 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8392 -2.1235 1.1063 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5625 -1.8505 2.0966 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5452 -3.5348 0.7064 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2127 -4.5214 1.6411 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0319 -3.7180 -0.7215 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5298 -3.4430 -0.7439 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9365 2.1473 -1.0681 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1803 2.9588 -0.0358 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9422 1.7912 0.6862 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5675 4.6837 0.4030 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2372 4.3079 0.2762 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1471 0.0391 -0.6557 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1125 0.4119 1.5390 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0799 3.0457 0.6384 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6429 2.8754 1.6416 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2499 3.1042 3.0969 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6519 2.3316 -0.7915 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5547 0.7707 -2.5608 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9949 -0.6206 -1.5420 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9930 2.9295 -2.1927 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7559 2.0795 -3.6344 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7291 2.5523 -2.2274 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3253 -0.6872 -3.4013 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6281 -0.9908 -2.2180 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9018 0.2603 -3.4410 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6456 2.8201 -1.4120 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3373 2.0749 -1.9279 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4187 2.6780 -0.2241 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5947 -0.1892 -1.3120 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6900 2.2993 0.6972 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1495 2.3416 -0.8354 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8613 1.4932 0.5687 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2038 0.0982 -2.5693 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1707 1.1500 -2.2691 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9571 -0.8767 -3.1324 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0235 -1.8763 -2.0061 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3059 -1.8443 -1.4753 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0973 -3.0683 0.0463 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3700 -3.2631 -0.2184 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0917 -3.0371 1.4866 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3406 -0.4455 2.1875 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6758 0.0802 1.0386 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6581 -1.5455 1.7544 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2819 -0.2538 1.4956 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8518 -2.5124 1.4202 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4530 -2.4689 -0.2482 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4321 -1.2434 2.3588 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3350 -2.1167 1.1279 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0499 1.2239 2.2836 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5819 0.5130 2.7190 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6293 1.9315 1.6058 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6164 -1.8705 -0.8664 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6414 -0.8275 -1.8413 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3368 -2.0006 -0.5775 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0050 -1.5227 1.0579 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8145 -1.0066 2.2453 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7934 1.2615 2.3638 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5686 -0.7235 3.4251 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6176 -1.1256 -2.2367 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6989 0.2532 -0.0728 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9266 0.5175 -1.9835 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1248 2.7275 -2.9088 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7736 2.4761 -3.8943 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0363 4.8315 -1.1834 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8001 1.5648 -4.8082 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2332 1.4779 -1.5939 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0600 0.5939 0.6754 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8278 2.3916 2.4393 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7779 4.4875 1.5780 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4048 5.2460 -0.2364 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3041 3.8086 -0.0786 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0367 4.0681 3.2011 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0601 2.5363 2.2670 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4470 -0.3403 0.6550 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5766 0.4569 2.6729 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.0304 0.9276 2.5099 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.3227 1.7061 -0.2585 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.7468 -0.1635 -1.5358 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.5463 -1.2473 -0.1639 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.5574 0.4679 1.5395 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.6975 2.9917 2.0546 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.3193 -1.4726 2.7859 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7723 -1.1969 0.6816 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6467 -1.9399 0.4103 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6718 -3.5431 2.1176 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7313 -5.4082 0.8564 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8454 -5.1166 -0.2658 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4010 -5.1597 -2.0911 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0591 -3.9791 -2.4322 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6603 -3.5099 -2.5297 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5995 -3.7344 0.2623 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2366 -4.3346 2.2093 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5879 -1.0834 2.3664 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4431 -3.6469 0.6810 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8501 -3.9674 2.3527 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3986 -5.0825 2.1534 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7610 -5.2351 1.0167 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7867 -4.6977 -1.1320 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5483 -2.9392 -1.3309 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8433 -2.9994 -1.7025 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7199 -2.6872 0.0568 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0510 -4.4049 -0.5282 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 1 10 11 1 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 14 16 1 0 12 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 1 21 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 26 28 1 0 26 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 32 33 1 1 32 34 1 0 34 35 1 6 34 36 1 0 36 37 1 0 37 38 1 0 25 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 0 45 46 2 0 45 47 1 0 44 48 1 0 43 49 1 0 42 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 54 57 1 0 53 58 1 0 52 59 1 0 59 60 1 0 60 61 1 0 61 62 1 0 62 63 1 0 63 64 1 0 64 65 1 0 63 66 1 0 62 67 1 0 61 68 1 0 41 69 1 0 69 70 1 0 70 71 1 0 71 72 1 0 72 73 1 0 73 74 1 0 74 75 1 0 75 76 1 0 74 77 1 0 73 78 1 0 72 79 1 0 71 80 1 0 8 81 1 0 81 82 1 0 82 83 2 0 82 84 1 0 84 85 1 0 84 86 1 0 86 87 1 0 14 7 1 0 34 17 1 0 48 40 1 0 56 51 1 0 65 60 1 0 77 70 1 0 37 9 1 0 32 20 1 0 29 21 1 0 1 88 1 0 1 89 1 0 1 90 1 0 2 91 1 0 3 92 1 0 7 93 1 6 8 94 1 1 10 95 1 0 10 96 1 0 11 97 1 0 12 98 1 6 13 99 1 0 13100 1 0 15101 1 0 15102 1 0 15103 1 0 16104 1 0 16105 1 0 16106 1 0 18107 1 0 19108 1 0 19109 1 0 20110 1 6 22111 1 0 22112 1 0 22113 1 0 23114 1 0 23115 1 0 24116 1 0 24117 1 0 25118 1 6 27119 1 0 27120 1 0 27121 1 0 28122 1 0 28123 1 0 28124 1 0 29125 1 0 30126 1 0 30127 1 0 31128 1 0 31129 1 0 33130 1 0 33131 1 0 33132 1 0 35133 1 0 35134 1 0 35135 1 0 36136 1 0 36137 1 0 37138 1 1 38139 1 0 40140 1 6 41141 1 1 42142 1 6 43143 1 6 44144 1 6 47145 1 0 49146 1 0 51147 1 6 52148 1 1 53149 1 1 54150 1 6 55151 1 0 55152 1 0 57153 1 0 58154 1 0 60155 1 1 61156 1 1 62157 1 1 63158 1 6 64159 1 0 64160 1 0 66161 1 0 67162 1 0 68163 1 0 70164 1 1 71165 1 6 72166 1 1 73167 1 1 74168 1 6 75169 1 0 75170 1 0 76171 1 0 78172 1 0 79173 1 0 80174 1 0 84175 1 0 85176 1 0 85177 1 0 85178 1 0 86179 1 0 86180 1 0 87181 1 0 87182 1 0 87183 1 0 M END

Standard InCHIKey	JJGYHRNOSFFYSP-FOMPCFLBSA-N
Standard InCHI	InChI=1S/C61H96O26/c1-11-13-36(67)82-48-49(87-51(77)26(3)12-2)61(25-63)28(20-56(48,4)5)27-14-15-33-58(8)18-17-35(57(6,7)32(58)16-19-59(33,9)60(27,10)21-34(61)66)81-55-47(86-53-42(73)40(71)39(70)31(22-62)80-53)44(43(74)45(84-55)50(75)76)83-54-46(38(69)30(65)24-79-54)85-52-41(72)37(68)29(64)23-78-52/h11,13-14,26,28-35,37-49,52-55,62-66,68-74H,12,15-25H2,1-10H3,(H,75,76)/b13-11-/t26?,28-,29+,30-,31+,32?,33+,34+,35-,37-,38-,39-,40-,41+,42+,43-,44-,45-,46+,47+,48-,49-,52-,53-,54-,55+,58-,59+,60+,61-/m0/s1
SMILES	C/C=CC(=O)O[C@H]1[C@@H]([C@@]2(CO)[C@@H](CC1(C)C)C1=CC[C@@H]3[C@@]4(C)CC[C@@H](C(C)(C)C4CC[C@@]3(C)[C@]1(C)C[C@H]2O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O[C@H]1[C@@H]([C@H]([C@H](CO1)O)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O)O[C@H]1[C@@H]([C@H]([C@H]([C@@H](CO)O1)O)O)O)OC(=O)C(C)CC

Calculated Properties

Physi-Chem Properties

Molecular Weight:	1244.62	Volume:	1201.967 ? Van der Waals volume.
Dense:	1.035	LogP:	2.284 ? The logarithm of the n-octanol/water distribution coefficients.
logD7.4:	2.991 ? The logarithm of the n-octanol/water distribution coefficient at pH=7.4.	LogS:	-4.236 ? The logarithm of aqueous solubility value.
Rotatable Bonds:	18.0	Rigid Bonds:	54.0
TPSA:	406.5 ? Topological Polar Surface Area.	H-Bond Acceptor:	26.0
H-Bond Donor:	13.0	Rings:	9.0
Heavy Atoms:	26.0

MedChem Properties

QED Drug-Likeness Score:	0.04	GASA:	1.0 ? GASA represents the probability of being difficult to synthesize, ranging from 0 to 1.
Synthetic Accessibility Score:	7.383	Fsp³:	0.885
MCE-18:	202.174 ? 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:	0.883	Fluc inhibitor:	0.002 ? The fluc inhibitor value is the probability of being fLuc inhibitors, within the range of 0 to 1.
Blue fluorescence:	0.005 ? The blue fluorescence value is the probability of being blue fluorescence, within the range of 0 to 1	Green fluorescence:	0.015 ? The green fluorescence value is the probability of being green fluorescence, within the range of 0 to 1
Reactive compounds:	0.318	Promiscuous compounds:	0.109

ADMET Properties (ADMETlab3.0)

ADMET: Absorption

Caco-2 Permeability:	-6.231	MDCK Permeability:	-5.2
Pgp-inhibitor:	0.0	Pgp-substrate:	0.484
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):	0.32
20% Bioavailability (F20%):	0.989	30% Bioavailability (F30%):	0.995
50% Bioavailability (F50%):	1.0

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.0	MRP1:	0.978
Plasma Protein Binding (PPB):	65.31%	Volume Distribution (VD):	-0.496
Fu:	21.952% ? The fraction unbound in plasms.	OATP1B1 inhibitor:	1.0
OATP1B3 inhibitor:	0.712	BCRP inhibitor:	0.0
BSEP inhibitor:	0.0

ADMET: Metabolism

CYP1A2-inhibitor:	0.0	CYP1A2-substrate:	0.0
CYP2C19-inhibitor:	0.0	CYP2C19-substrate:	0.001
CYP2C9-inhibitor:	0.0	CYP2C9-substrate:	0.0
CYP2D6-inhibitor:	0.0	CYP2D6-substrate:	0.0
CYP3A4-inhibitor:	0.0	CYP3A4-substrate:	0.001
CYP2B6-substrate:	0.0	CYP2C8-inhibitor:	0.431
HLM stability:	0.173 ? 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):

-0.232

Half-life (T1/2):

2.912

ADMET: Toxicity

hERG Blockers:	0.001	hERG Blockers (10um):	0.001
Human Hepatotoxicity (H-HT):	0.676	Drug-induced Liver Injury (DILI):	0.874
AMES Toxicity:	0.926	Rat Oral Acute Toxicity:	0.001
Maximum Recommended Daily Dose:	0.001	Skin Sensitization:	1.0
Carcinogencity:	0.011	Eye Corrosion:	0.0
Eye Irritation:	0.001	Respiratory Toxicity:	0.011
Drug-induced Neurotoxicity:	0.0	Ototoxicity:	0.999
Hematotoxicity:	0.499	Drug-induced Nephrotoxicity:	1.0
Genotoxicity:	0.112	RPMI-8226 Immunitoxicity:	0.37
A549 Cytotoxicity:	0.997	Hek293 Cytotoxicity:	0.667
BCF:	0.23 ? 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:	3.518 ? 48 hour Tetrahymena pyriformis IGC50. The unit of IGC50 is -log10[(mg/L)/(1000*MW)].
LC50DM:	5.677 ? 48 hour Daphnia magna LC50. The unit of LC50DM is -log10[(mg/L)/(1000*MW)].	LC50FM:	4.391 ? 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
NPO8258	Camellia sinensis	Species	Theaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[ 16712885]
NPO8258	Camellia sinensis	Species	Theaceae	Eukaryota	n.a.	n.a.	n.a.	DOI[10.1016/j.foodchem.2013.08.121]
NPO8258	Camellia sinensis	Species	Theaceae	Eukaryota	Flowers	n.a.	n.a.	PMID[16180814]
NPO8258	Camellia sinensis	Species	Theaceae	Eukaryota	seeds	Shizuoka prefecture, Japan	n.a.	PMID[16499314]
NPO8258	Camellia sinensis	Species	Theaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[18068204]
NPO8258	Camellia sinensis	Species	Theaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[21434603]
NPO8258	Camellia sinensis	Species	Theaceae	Eukaryota	n.a.	flower	n.a.	PMID[21922925]
NPO8258	Camellia sinensis	Species	Theaceae	Eukaryota	flower buds	n.a.	n.a.	PMID[21925888]
NPO8258	Camellia sinensis	Species	Theaceae	Eukaryota	leaves	n.a.	n.a.	PMID[22377672]
NPO8258	Camellia sinensis	Species	Theaceae	Eukaryota	n.a.	leaf	n.a.	PMID[23265489]
NPO8258	Camellia sinensis	Species	Theaceae	Eukaryota	Leaves	Bandung, West Java, Indonesia		PMID[23621359]
NPO8258	Camellia sinensis	Species	Theaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[37255739]
NPO8258	Camellia sinensis	Species	Theaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO8258	Camellia sinensis	Species	Theaceae	Eukaryota		n.a.	n.a.	Database[FooDB]
NPO8258	Camellia sinensis	Species	Theaceae	Eukaryota	n.a.	n.a.		Database[FooDB]
NPO8258	Camellia sinensis	Species	Theaceae	Eukaryota	Stem	n.a.	n.a.	Database[FooDB]
NPO8258	Camellia sinensis	Species	Theaceae	Eukaryota	Shoot	n.a.	n.a.	Database[FooDB]
NPO8258	Camellia sinensis	Species	Theaceae	Eukaryota	Seed Oil	n.a.	n.a.	Database[FooDB]
NPO8258	Camellia sinensis	Species	Theaceae	Eukaryota	Seed	n.a.	n.a.	Database[FooDB]
NPO8258	Camellia sinensis	Species	Theaceae	Eukaryota	Plant	n.a.	n.a.	Database[FooDB]
NPO8258	Camellia sinensis	Species	Theaceae	Eukaryota	Leaf Essent. Oil	n.a.	n.a.	Database[FooDB]
NPO8258	Camellia sinensis	Species	Theaceae	Eukaryota	Leaf	n.a.	n.a.	Database[FooDB]
NPO8258	Camellia sinensis	Species	Theaceae	Eukaryota	Cotyledon	n.a.	n.a.	Database[FooDB]
NPO8258	Camellia sinensis	Species	Theaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO8258	Camellia sinensis	Species	Theaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO8258	Camellia sinensis	Species	Theaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO8258	Camellia sinensis	Species	Theaceae	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
Activity	9

Activity Type	# Activity
Organism	9

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
NPT32	Organism	Mus musculus	Mus musculus	Activity	=	348.5	mg/dl	PMID[16180814]
NPT32	Organism	Mus musculus	Mus musculus	Activity	=	204.1	mg/dl	PMID[16180814]
NPT32	Organism	Mus musculus	Mus musculus	Activity	=	143.1	mg/dl	PMID[16180814]
NPT32	Organism	Mus musculus	Mus musculus	Activity	=	260.4	mg/dl	PMID[16180814]
NPT32	Organism	Mus musculus	Mus musculus	Activity	=	238.6	mg/dl	PMID[16180814]
NPT32	Organism	Mus musculus	Mus musculus	Activity	=	144.8	mg/dl	PMID[16180814]
NPT32	Organism	Mus musculus	Mus musculus	Activity	=	188.4	mg/dl	PMID[16180814]
NPT32	Organism	Mus musculus	Mus musculus	Activity	=	204.6	mg/dl	PMID[16180814]
NPT32	Organism	Mus musculus	Mus musculus	Activity	=	244.0	mg/dl	PMID[16180814]

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 NPC488309 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	22822
0.1-0.2	23009
0.2-0.3	2896
0.3-0.4	591
0.4-0.5	366
0.5-0.6	126
0.6-0.7	28
0.7-0.8	0
0.8-0.85	1
0.85-0.9	2
0.9-0.95	2
0.95-1	0

Similarity Score	Similarity Level	Natural Product ID
0.9464	High Similarity	NPC488308
0.9381	High Similarity	NPC312650
0.8571	High Similarity	NPC110700
0.8559	High Similarity	NPC271610
0.8017	Intermediate Similarity	NPC476780
0.7983	Intermediate Similarity	NPC602995
0.7823	Intermediate Similarity	NPC476777
0.7724	Intermediate Similarity	NPC265841
0.7419	Intermediate Similarity	NPC192765
0.7417	Intermediate Similarity	NPC25998
0.736	Intermediate Similarity	NPC178264
0.7258	Intermediate Similarity	NPC283417
0.7258	Intermediate Similarity	NPC200049
0.7054	Intermediate Similarity	NPC476779
0.7045	Intermediate Similarity	NPC279915
0.7031	Intermediate Similarity	NPC476774
0.7008	Intermediate Similarity	NPC329828
0.6825	Remote Similarity	NPC284449
0.6767	Remote Similarity	NPC476775
0.6744	Remote Similarity	NPC71391
0.6565	Remote Similarity	NPC470518
0.6544	Remote Similarity	NPC476778
0.6496	Remote Similarity	NPC476776
0.6471	Remote Similarity	NPC484063
0.6471	Remote Similarity	NPC484064
0.6418	Remote Similarity	NPC484059
0.6418	Remote Similarity	NPC484060
0.6406	Remote Similarity	NPC609119
0.6371	Remote Similarity	NPC302887
0.6364	Remote Similarity	NPC329923
0.6364	Remote Similarity	NPC475281
0.6349	Remote Similarity	NPC160452
0.6349	Remote Similarity	NPC477193
0.6299	Remote Similarity	NPC329976
0.6288	Remote Similarity	NPC46823
0.626	Remote Similarity	NPC44716
0.6241	Remote Similarity	NPC4749
0.6231	Remote Similarity	NPC478155
0.6231	Remote Similarity	NPC478154
0.6204	Remote Similarity	NPC302543
0.6179	Remote Similarity	NPC605226
0.6172	Remote Similarity	NPC187290
0.6131	Remote Similarity	NPC329657
0.6119	Remote Similarity	NPC82380
0.6119	Remote Similarity	NPC244296
0.5956	Remote Similarity	NPC21691
0.5954	Remote Similarity	NPC107536
0.5954	Remote Similarity	NPC280029
0.5954	Remote Similarity	NPC9470
0.5942	Remote Similarity	NPC484833
0.5891	Remote Similarity	NPC477191
0.5859	Remote Similarity	NPC64715
0.5797	Remote Similarity	NPC478596
0.5786	Remote Similarity	NPC475377
0.5786	Remote Similarity	NPC476074
0.576	Remote Similarity	NPC80843
0.576	Remote Similarity	NPC22956
0.5758	Remote Similarity	NPC477195
0.5758	Remote Similarity	NPC606553
0.5755	Remote Similarity	NPC225791
0.5735	Remote Similarity	NPC475140
0.5726	Remote Similarity	NPC127056
0.5725	Remote Similarity	NPC484061
0.5725	Remote Similarity	NPC484062
0.5714	Remote Similarity	NPC475119
0.5714	Remote Similarity	NPC477196
0.5703	Remote Similarity	NPC475591
0.5703	Remote Similarity	NPC236870
0.5693	Remote Similarity	NPC277212
0.5693	Remote Similarity	NPC30279
0.5682	Remote Similarity	NPC104137
0.5682	Remote Similarity	NPC207738
0.5682	Remote Similarity	NPC26626
0.5669	Remote Similarity	NPC117714
0.5649	Remote Similarity	NPC301449
0.5649	Remote Similarity	NPC23275
0.5649	Remote Similarity	NPC601290
0.5639	Remote Similarity	NPC480939
0.5639	Remote Similarity	NPC11242
0.5639	Remote Similarity	NPC605294
0.5606	Remote Similarity	NPC477078
0.5597	Remote Similarity	NPC288205
0.5597	Remote Similarity	NPC51465
0.5556	Remote Similarity	NPC610204
0.5547	Remote Similarity	NPC30289
0.5532	Remote Similarity	NPC329993
0.5504	Remote Similarity	NPC164389
0.5504	Remote Similarity	NPC232237
0.5496	Remote Similarity	NPC79718
0.5489	Remote Similarity	NPC477077
0.5481	Remote Similarity	NPC470475
0.5468	Remote Similarity	NPC47995
0.5448	Remote Similarity	NPC469947
0.5448	Remote Similarity	NPC480948
0.5448	Remote Similarity	NPC329960
0.5442	Remote Similarity	NPC489209
0.5441	Remote Similarity	NPC473824
0.5435	Remote Similarity	NPC603137
0.5433	Remote Similarity	NPC603026
0.5423	Remote Similarity	NPC262796
0.5423	Remote Similarity	NPC45346
0.5417	Remote Similarity	NPC173435
0.5417	Remote Similarity	NPC172374
0.5417	Remote Similarity	NPC478064
0.5414	Remote Similarity	NPC291903
0.5391	Remote Similarity	NPC263756
0.539	Remote Similarity	NPC134914
0.5373	Remote Similarity	NPC187618
0.5357	Remote Similarity	NPC473918
0.5352	Remote Similarity	NPC286457
0.5333	Remote Similarity	NPC475486
0.5329	Remote Similarity	NPC489208
0.5324	Remote Similarity	NPC478150
0.5319	Remote Similarity	NPC181066
0.5319	Remote Similarity	NPC85154
0.5319	Remote Similarity	NPC475167
0.5312	Remote Similarity	NPC472949
0.5312	Remote Similarity	NPC488561
0.5299	Remote Similarity	NPC324875
0.5299	Remote Similarity	NPC292677
0.528	Remote Similarity	NPC1046
0.5276	Remote Similarity	NPC59804
0.5271	Remote Similarity	NPC213674
0.5267	Remote Similarity	NPC251768
0.5263	Remote Similarity	NPC488515
0.5255	Remote Similarity	NPC185466
0.5255	Remote Similarity	NPC478152
0.5255	Remote Similarity	NPC478151
0.5235	Remote Similarity	NPC69425
0.5227	Remote Similarity	NPC105800
0.5224	Remote Similarity	NPC470914
0.5221	Remote Similarity	NPC477194
0.5217	Remote Similarity	NPC610461
0.5214	Remote Similarity	NPC470476
0.5211	Remote Similarity	NPC478597
0.5208	Remote Similarity	NPC475513
0.5205	Remote Similarity	NPC11577
0.5205	Remote Similarity	NPC141600
0.5185	Remote Similarity	NPC218954
0.5182	Remote Similarity	NPC210729
0.5182	Remote Similarity	NPC82931
0.518	Remote Similarity	NPC123522
0.518	Remote Similarity	NPC151543
0.5175	Remote Similarity	NPC473755
0.5156	Remote Similarity	NPC56713
0.5152	Remote Similarity	NPC104400
0.5152	Remote Similarity	NPC488526
0.5152	Remote Similarity	NPC10320
0.5147	Remote Similarity	NPC480474
0.5145	Remote Similarity	NPC472267
0.5145	Remote Similarity	NPC115656
0.5115	Remote Similarity	NPC112352
0.5113	Remote Similarity	NPC63159
0.5109	Remote Similarity	NPC481078
0.5109	Remote Similarity	NPC609281
0.5108	Remote Similarity	NPC313110
0.5106	Remote Similarity	NPC166422
0.5106	Remote Similarity	NPC219180
0.5106	Remote Similarity	NPC251263
0.5075	Remote Similarity	NPC481082
0.5075	Remote Similarity	NPC470913
0.5075	Remote Similarity	NPC164419
0.5062	Remote Similarity	NPC485563
0.5038	Remote Similarity	NPC469946
0.5038	Remote Similarity	NPC480475
0.5036	Remote Similarity	NPC480473
0.5035	Remote Similarity	NPC471384
0.5035	Remote Similarity	NPC252289
0.5035	Remote Similarity	NPC305793
0.5034	Remote Similarity	NPC473452
0.5034	Remote Similarity	NPC220160

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC488309 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.5 or Top200).

range	Tanimoto Coefficient
0-0.1	7010
0.1-0.2	2086
0.2-0.3	51
0.3-0.4	3
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