NPASS Compound

Natural Product: NPC155410

Natural Product ID	NPC155410
Common Name ? The InCHIKey will be temporarily assigned as the "Common Name" if no IUPAC name or alternative short name is available.	3-O-[2,3-Di-O-Acetyl-Alpha-L-Arabinopyranosyl]Hederagenin 28-O-Alpha-L-Rhamnopyranosyl-(1->4)-Beta-D-Glucopyranosyl-(1->6)-Beta-D-Glucopyranoside
IUPAC Name	[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-[(2S,3R,4S,5S)-3,4-diacetyloxy-5-hydroxyoxan-2-yl]oxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
Synonyms
Synthetic Gene Cluster	n.a.
ChEMBL Identifier	CHEMBL1910836
PubChem CID	54671991
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 171179 0 0 0 0 0 0 0 0999 V2000 13.9474 5.6104 0.6522 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6020 4.8807 -0.6176 C 0 0 1 0 0 0 0 0 0 0 0 0 14.7663 4.0617 -1.1333 C 0 0 1 0 0 0 0 0 0 0 0 0 14.2071 3.2399 -2.2863 C 0 0 2 0 0 0 0 0 0 0 0 0 13.2756 2.2164 -1.6841 C 0 0 2 0 0 0 0 0 0 0 0 0 12.4578 2.8395 -0.5975 C 0 0 1 0 0 0 0 0 0 0 0 0 12.4125 4.2179 -0.6099 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1251 2.4298 -0.6316 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7103 1.7130 0.4760 C 0 0 2 0 0 0 0 0 0 0 0 0 10.2127 0.3677 0.0074 C 0 0 1 0 0 0 0 0 0 0 0 0 10.7857 -0.7807 0.8229 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5482 -2.0082 0.1588 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8617 0.2886 -0.1932 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0486 0.5922 0.8616 C 0 0 2 0 0 0 0 0 0 0 0 0 8.6828 1.4595 1.9197 C 0 0 1 0 0 0 0 0 0 0 0 0 9.6115 2.4441 1.2323 C 0 0 1 0 0 0 0 0 0 0 0 0 10.1448 3.2628 2.2242 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6450 2.2383 2.4875 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4330 -0.5227 1.4127 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0507 -0.4618 1.2901 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4894 -1.7691 1.8838 C 0 0 2 0 0 0 0 0 0 0 0 0 6.1642 -2.8716 1.1353 C 0 0 2 0 0 0 0 0 0 0 0 0 5.2961 -4.0866 0.9048 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2556 -4.1538 1.9645 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4338 -2.8853 1.9474 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1265 -1.7294 1.7958 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4719 -3.0186 0.9065 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1193 -3.1372 1.1646 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7637 -3.1364 2.3699 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1151 -3.2640 0.0397 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6884 -4.3602 -0.8289 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5571 -3.8241 -1.9311 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7510 -2.9491 -2.8157 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7521 -2.4122 -3.8647 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2803 -3.6760 -3.6357 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2313 -1.8028 -2.0459 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0680 -1.9617 -0.6057 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4253 -1.3268 -0.3206 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5425 -0.0322 -0.0547 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7759 0.7167 0.2397 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9648 -0.1415 0.0693 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.2856 0.4702 0.4875 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.3883 0.8843 1.8953 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3825 1.7500 -0.3639 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7220 2.3703 -0.2541 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9044 1.4654 -0.4739 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.6989 0.0303 -0.2355 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.6937 -0.4590 0.7991 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1868 -0.6668 -1.5477 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5258 -0.3493 -1.7449 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3319 -0.4624 -0.0220 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.2342 -1.7133 0.8188 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9037 -2.4032 0.6825 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7133 -1.5030 0.5866 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0291 -1.3991 1.9488 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6745 -2.1448 -0.3390 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2445 -2.1887 -1.7652 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3873 -3.5564 0.0281 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1089 -3.8593 0.6986 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9216 1.9855 0.3503 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.9539 2.5716 -0.3199 C 0 0 1 0 0 0 0 0 0 0 0 0 -11.2858 2.1639 0.1858 C 0 0 1 0 0 0 0 0 0 0 0 0 -12.4097 2.9361 -0.5168 C 0 0 2 0 0 0 0 0 0 0 0 0 -11.8455 3.8240 -1.5833 C 0 0 2 0 0 0 0 0 0 0 0 0 -10.7512 4.6475 -0.9990 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8688 3.9969 -0.1833 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.8048 4.6970 -2.1024 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.1736 3.5954 0.4297 O 0 0 0 0 0 0 0 0 0 0 0 0 -14.5064 3.2961 0.6023 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.0137 2.4096 -0.1230 O 0 0 0 0 0 0 0 0 0 0 0 0 -15.3770 3.9666 1.6005 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.6029 0.8152 0.1973 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.9674 0.1089 1.3672 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.9861 0.7997 2.4167 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.2973 -1.3451 1.3194 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8999 -4.3301 3.1924 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7007 -3.9634 -0.3367 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3203 -3.2320 1.8657 O 0 0 0 0 0 0 0 0 0 0 0 0 14.1187 1.1995 -1.1704 O 0 0 0 0 0 0 0 0 0 0 0 0 15.2341 2.5324 -2.9299 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7847 4.8540 -1.6499 O 0 0 0 0 0 0 0 0 0 0 0 0 15.0270 5.9239 0.5548 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8748 5.0130 1.5631 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3848 6.5829 0.7018 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4805 5.7004 -1.3954 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1045 3.3598 -0.3580 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6125 3.8505 -2.9965 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6887 1.7773 -2.5156 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9346 2.5239 0.3684 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5034 1.5338 1.2282 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6616 0.1961 -1.0280 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8868 -0.6824 0.8813 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2961 -0.8984 1.8051 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3106 -2.1557 -0.4885 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2139 1.2306 0.4338 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1277 0.9296 2.7580 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9852 3.0375 0.5307 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4421 3.4901 2.8765 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3315 1.8792 3.3352 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7762 -0.4458 0.1970 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5947 0.4086 1.7552 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7745 -1.8056 2.9560 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5622 -2.4764 0.1729 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9690 -4.9921 0.9499 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5504 -4.9992 1.8302 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8442 -2.8380 2.9133 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3117 -5.0811 -0.2598 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1105 -4.9639 -1.2985 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0345 -4.6582 -2.4420 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3254 -3.1815 -1.4432 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2586 -1.6193 -4.4586 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1239 -3.2466 -4.4932 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5565 -1.9295 -3.2608 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1860 -4.1526 -4.5510 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8218 -4.4682 -3.1279 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0139 -2.9457 -4.0405 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9238 -0.9238 -2.2492 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6937 -1.4550 -2.6085 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6325 -1.2273 -0.0830 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5840 0.5331 -0.0615 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8301 1.5375 -0.5345 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7292 1.2662 1.2032 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1044 -0.2456 -1.0540 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2773 1.5738 1.9817 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5417 0.1341 2.6609 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5240 1.5654 2.1108 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6572 2.4568 0.1367 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1240 1.5530 -1.4022 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7372 3.1666 -1.0641 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8525 2.9893 0.6772 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2941 1.6430 -1.5160 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5518 -0.9923 0.3423 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1094 0.3956 1.3653 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2719 -1.1827 1.5212 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5445 -0.3785 -2.3916 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1626 -1.7762 -1.3937 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1271 -1.1034 -1.8379 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9344 -0.8022 -1.0352 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3801 -1.5211 1.9146 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0117 -2.4483 0.5402 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9792 -3.1779 -0.1061 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7714 -3.0147 1.6273 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4488 -2.1930 2.5953 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9280 -1.4385 1.8776 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2462 -0.4428 2.4573 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0306 -1.3088 -2.3593 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3108 -2.3777 -1.8102 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7679 -3.0503 -2.3232 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2058 -3.9091 0.7143 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4804 -4.2660 -0.8485 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0312 -4.9946 0.7061 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1377 -3.6626 1.8105 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9141 2.4625 -1.4240 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.3297 2.4926 1.2771 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.0483 2.1898 -1.0430 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4583 3.2606 -2.4526 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1538 5.0387 -1.8739 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0992 5.5594 -0.4722 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.4048 5.2793 -2.7954 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.3633 5.0437 1.3558 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.3760 3.5181 1.6326 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.8661 3.8749 2.6005 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.0411 -1.6944 0.2897 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.3884 -1.5100 1.4421 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.7697 -1.9132 2.1014 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0034 -5.3018 3.3275 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2425 -4.7562 -0.6580 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8043 -3.9596 1.4053 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2998 1.4766 -0.2271 H 0 0 0 0 0 0 0 0 0 0 0 0 15.9845 2.4746 -2.2651 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3503 5.5833 -2.1591 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 0 24 25 1 0 25 26 1 0 25 27 1 0 27 28 1 0 28 29 2 0 30 28 1 1 30 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 33 35 1 0 33 36 1 0 36 37 1 0 37 38 1 0 38 39 2 0 39 40 1 0 40 41 1 0 41 42 1 0 42 43 1 1 42 44 1 0 44 45 1 0 45 46 1 0 46 47 1 0 47 48 1 1 47 49 1 0 49 50 1 0 47 51 1 0 51 52 1 0 52 53 1 0 53 54 1 0 54 55 1 1 54 56 1 0 56 57 1 6 56 58 1 0 58 59 1 0 46 60 1 0 60 61 1 0 61 62 1 0 62 63 1 0 63 64 1 0 64 65 1 0 65 66 1 0 64 67 1 0 63 68 1 0 68 69 1 0 69 70 2 0 69 71 1 0 62 72 1 0 72 73 1 0 73 74 2 0 73 75 1 0 24 76 1 0 23 77 1 0 22 78 1 0 5 79 1 0 4 80 1 0 3 81 1 0 7 2 1 0 16 9 1 0 26 21 1 0 59 30 1 0 66 61 1 0 37 30 1 0 56 38 1 0 54 41 1 0 51 42 1 0 1 82 1 0 1 83 1 0 1 84 1 0 2 85 1 6 3 86 1 1 4 87 1 6 5 88 1 6 6 89 1 1 9 90 1 1 10 91 1 6 11 92 1 0 11 93 1 0 12 94 1 0 14 95 1 6 15 96 1 1 16 97 1 6 17 98 1 0 18 99 1 0 20100 1 0 20101 1 0 21102 1 1 22103 1 6 23104 1 6 24105 1 6 25106 1 1 31107 1 0 31108 1 0 32109 1 0 32110 1 0 34111 1 0 34112 1 0 34113 1 0 35114 1 0 35115 1 0 35116 1 0 36117 1 0 36118 1 0 37119 1 1 39120 1 0 40121 1 0 40122 1 0 41123 1 6 43124 1 0 43125 1 0 43126 1 0 44127 1 0 44128 1 0 45129 1 0 45130 1 0 46131 1 6 48132 1 0 48133 1 0 48134 1 0 49135 1 0 49136 1 0 50137 1 0 51138 1 6 52139 1 0 52140 1 0 53141 1 0 53142 1 0 55143 1 0 55144 1 0 55145 1 0 57146 1 0 57147 1 0 57148 1 0 58149 1 0 58150 1 0 59151 1 0 59152 1 0 61153 1 6 62154 1 1 63155 1 6 64156 1 6 65157 1 0 65158 1 0 67159 1 0 71160 1 0 71161 1 0 71162 1 0 75163 1 0 75164 1 0 75165 1 0 76166 1 0 77167 1 0 78168 1 0 79169 1 0 80170 1 0 81171 1 0 M END

Standard InCHIKey	HBSDEWNSVWHBTJ-KLLXAMJLSA-N
Standard InCHI	InChI=1S/C57H90O24/c1-25-36(63)38(65)41(68)48(74-25)80-45-31(21-58)77-47(43(70)40(45)67)73-23-32-37(64)39(66)42(69)49(78-32)81-51(71)57-18-16-52(4,5)20-29(57)28-10-11-34-53(6)14-13-35(54(7,24-59)33(53)12-15-56(34,9)55(28,8)17-19-57)79-50-46(76-27(3)61)44(75-26(2)60)30(62)22-72-50/h10,25,29-50,58-59,62-70H,11-24H2,1-9H3/t25-,29-,30-,31+,32+,33+,34+,35-,36-,37+,38+,39-,40+,41+,42+,43+,44-,45+,46+,47+,48-,49-,50-,53-,54-,55+,56+,57-/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)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC(=O)[C@@]12CCC(C)(C)C[C@H]2C2=CC[C@@H]3[C@@]4(C)CC[C@@H]([C@@](C)(CO)[C@@H]4CC[C@@]3(C)[C@]2(C)CC1)O[C@H]1[C@@H]([C@H]([C@H](CO1)O)OC(=O)C)OC(=O)C)O)O)O)O)O)O

Calculated Properties

Physi-Chem Properties

Molecular Weight:	1158.58	Volume:	1117.839 ? Van der Waals volume.
Dense:	1.036	LogP:	0.457 ? The logarithm of the n-octanol/water distribution coefficients.
logD7.4:	1.341 ? The logarithm of the n-octanol/water distribution coefficient at pH=7.4.	LogS:	-3.889 ? The logarithm of aqueous solubility value.
Rotatable Bonds:	16.0	Rigid Bonds:	53.0
TPSA:	366.04 ? Topological Polar Surface Area.	H-Bond Acceptor:	24.0
H-Bond Donor:	11.0	Rings:	9.0
Heavy Atoms:	24.0

MedChem Properties

QED Drug-Likeness Score:	0.049	GASA:	1.0 ? GASA represents the probability of being difficult to synthesize, ranging from 0 to 1.
Synthetic Accessibility Score:	6.984	Fsp³:	0.912
MCE-18:	196.844 ? 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:	0.958	Fluc inhibitor:	0.0 ? The fluc inhibitor value is the probability of being fLuc inhibitors, within the range of 0 to 1.
Blue fluorescence:	0.004 ? 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:	0.21	Promiscuous compounds:	0.221

ADMET Properties (ADMETlab3.0)

ADMET: Absorption

Caco-2 Permeability:	-6.327	MDCK Permeability:	-5.049
Pgp-inhibitor:	0.0	Pgp-substrate:	0.251
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):	0.1
20% Bioavailability (F20%):	0.327	30% Bioavailability (F30%):	0.995
50% Bioavailability (F50%):	1.0

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.005	MRP1:	0.254
Plasma Protein Binding (PPB):	65.857%	Volume Distribution (VD):	-0.364
Fu:	19.663% ? The fraction unbound in plasms.	OATP1B1 inhibitor:	1.0
OATP1B3 inhibitor:	1.0	BCRP inhibitor:	0.0
BSEP inhibitor:	0.002

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:	0.0	CYP3A4-substrate:	0.588
CYP2B6-substrate:	0.0	CYP2C8-inhibitor:	0.994
HLM stability:	0.035 ? 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):

-0.425

Half-life (T1/2):

4.172

ADMET: Toxicity

hERG Blockers:	0.004	hERG Blockers (10um):	0.014
Human Hepatotoxicity (H-HT):	0.537	Drug-induced Liver Injury (DILI):	0.894
AMES Toxicity:	0.961	Rat Oral Acute Toxicity:	0.002
Maximum Recommended Daily Dose:	0.001	Skin Sensitization:	1.0
Carcinogencity:	0.014	Eye Corrosion:	0.0
Eye Irritation:	0.0	Respiratory Toxicity:	0.0
Drug-induced Neurotoxicity:	0.0	Ototoxicity:	0.999
Hematotoxicity:	0.495	Drug-induced Nephrotoxicity:	0.975
Genotoxicity:	0.643	RPMI-8226 Immunitoxicity:	0.3
A549 Cytotoxicity:	0.944	Hek293 Cytotoxicity:	0.511
BCF:	0.627 ? 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:	3.622 ? 48 hour Tetrahymena pyriformis IGC50. The unit of IGC50 is -log10[(mg/L)/(1000*MW)].
LC50DM:	5.575 ? 48 hour Daphnia magna LC50. The unit of LC50DM is -log10[(mg/L)/(1000*MW)].	LC50FM:	4.479 ? 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
NPO30412	Kalopanax pictus	Species	Araliaceae	Eukaryota	n.a.	stem	n.a.	PMID[21870831]
NPO30412	Kalopanax pictus	Species	Araliaceae	Eukaryota	stem bark	Purchased from an herbal market at Kumsan, Chungnam, Korea	2009-AUG	PMID[21870831]
NPO30412	Kalopanax pictus	Species	Araliaceae	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
IC50	1

Activity Type	# Activity
Others	1

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
NPT2	Others	Unspecified	n.a.	IC50	=	8900.0	nM	PMID[21870831]

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 NPC155410 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	23517
0.1-0.2	22242
0.2-0.3	2927
0.3-0.4	732
0.4-0.5	267
0.5-0.6	94
0.6-0.7	36
0.7-0.8	0
0.8-0.85	2
0.85-0.9	4
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Natural Product ID
0.8972	High Similarity	NPC100639
0.8598	High Similarity	NPC76972
0.8598	High Similarity	NPC469782
0.8598	High Similarity	NPC204414
0.8349	Intermediate Similarity	NPC192600
0.8224	Intermediate Similarity	NPC241909
0.7949	Intermediate Similarity	NPC202828
0.7949	Intermediate Similarity	NPC119592
0.7928	Intermediate Similarity	NPC60557
0.7928	Intermediate Similarity	NPC67857
0.7881	Intermediate Similarity	NPC298034
0.7881	Intermediate Similarity	NPC71065
0.7719	Intermediate Similarity	NPC135904
0.7712	Intermediate Similarity	NPC65105
0.7664	Intermediate Similarity	NPC102439
0.757	Intermediate Similarity	NPC104071
0.7568	Intermediate Similarity	NPC295823
0.7568	Intermediate Similarity	NPC174720
0.7568	Intermediate Similarity	NPC475467
0.7355	Intermediate Similarity	NPC236638
0.7355	Intermediate Similarity	NPC294453
0.7355	Intermediate Similarity	NPC305981
0.735	Intermediate Similarity	NPC475160
0.735	Intermediate Similarity	NPC473714
0.7295	Intermediate Similarity	NPC261506
0.7295	Intermediate Similarity	NPC4328
0.7288	Intermediate Similarity	NPC488560
0.719	Intermediate Similarity	NPC41061
0.719	Intermediate Similarity	NPC227551
0.7167	Intermediate Similarity	NPC476068
0.7131	Intermediate Similarity	NPC43550
0.7049	Intermediate Similarity	NPC258617
0.7027	Intermediate Similarity	NPC46665
0.6935	Remote Similarity	NPC481081
0.6891	Remote Similarity	NPC165204
0.6855	Remote Similarity	NPC293330
0.685	Remote Similarity	NPC250247
0.6818	Remote Similarity	NPC295371
0.6803	Remote Similarity	NPC481080
0.6667	Remote Similarity	NPC63159
0.6606	Remote Similarity	NPC48499
0.6529	Remote Similarity	NPC79643
0.6522	Remote Similarity	NPC148417
0.6503	Remote Similarity	NPC469775
0.6483	Remote Similarity	NPC469774
0.6463	Remote Similarity	NPC100925
0.6435	Remote Similarity	NPC101744
0.6429	Remote Similarity	NPC473373
0.6404	Remote Similarity	NPC112352
0.6385	Remote Similarity	NPC220160
0.6376	Remote Similarity	NPC469777
0.6364	Remote Similarity	NPC29069
0.6299	Remote Similarity	NPC110633
0.629	Remote Similarity	NPC123199
0.625	Remote Similarity	NPC469772
0.625	Remote Similarity	NPC475514
0.6179	Remote Similarity	NPC475287
0.6169	Remote Similarity	NPC469773
0.6136	Remote Similarity	NPC224381
0.6134	Remote Similarity	NPC134835
0.6094	Remote Similarity	NPC57484
0.6054	Remote Similarity	NPC469776
0.605	Remote Similarity	NPC475504
0.604	Remote Similarity	NPC32723
0.6034	Remote Similarity	NPC161674
0.6033	Remote Similarity	NPC481079
0.6026	Remote Similarity	NPC135334
0.6	Remote Similarity	NPC481323
0.6	Remote Similarity	NPC469778
0.595	Remote Similarity	NPC73318
0.5932	Remote Similarity	NPC309714
0.5909	Remote Similarity	NPC136768
0.5882	Remote Similarity	NPC481324
0.5859	Remote Similarity	NPC470218
0.5833	Remote Similarity	NPC68175
0.5833	Remote Similarity	NPC295941
0.5821	Remote Similarity	NPC70809
0.5809	Remote Similarity	NPC480417
0.5806	Remote Similarity	NPC481078
0.5776	Remote Similarity	NPC235405
0.5763	Remote Similarity	NPC473343
0.575	Remote Similarity	NPC473459
0.5738	Remote Similarity	NPC601659
0.5736	Remote Similarity	NPC471550
0.5726	Remote Similarity	NPC249848
0.5726	Remote Similarity	NPC107966
0.5725	Remote Similarity	NPC480422
0.5702	Remote Similarity	NPC235438
0.5682	Remote Similarity	NPC473452
0.5659	Remote Similarity	NPC475209
0.5641	Remote Similarity	NPC475516
0.563	Remote Similarity	NPC263756
0.563	Remote Similarity	NPC469946
0.562	Remote Similarity	NPC10607
0.56	Remote Similarity	NPC80986
0.5597	Remote Similarity	NPC161717
0.5593	Remote Similarity	NPC150400
0.5574	Remote Similarity	NPC475591
0.5574	Remote Similarity	NPC236870
0.5556	Remote Similarity	NPC187290
0.5546	Remote Similarity	NPC473884
0.5545	Remote Similarity	NPC237503
0.5537	Remote Similarity	NPC109588
0.5537	Remote Similarity	NPC30735
0.5528	Remote Similarity	NPC222580
0.5492	Remote Similarity	NPC251768
0.5476	Remote Similarity	NPC96641
0.5476	Remote Similarity	NPC163183
0.5462	Remote Similarity	NPC475899
0.5433	Remote Similarity	NPC36831
0.5431	Remote Similarity	NPC214484
0.542	Remote Similarity	NPC480419
0.5417	Remote Similarity	NPC39211
0.5403	Remote Similarity	NPC297263
0.5364	Remote Similarity	NPC167383
0.5357	Remote Similarity	NPC102505
0.5357	Remote Similarity	NPC488514
0.5347	Remote Similarity	NPC475368
0.5333	Remote Similarity	NPC173583
0.5333	Remote Similarity	NPC480418
0.5328	Remote Similarity	NPC192791
0.5328	Remote Similarity	NPC223301
0.5328	Remote Similarity	NPC171544
0.5317	Remote Similarity	NPC104372
0.5317	Remote Similarity	NPC114484
0.5312	Remote Similarity	NPC31838
0.5308	Remote Similarity	NPC268184
0.5304	Remote Similarity	NPC256798
0.529	Remote Similarity	NPC309223
0.5285	Remote Similarity	NPC160415
0.5276	Remote Similarity	NPC301449
0.5276	Remote Similarity	NPC601290
0.527	Remote Similarity	NPC472268
0.5246	Remote Similarity	NPC76497
0.5242	Remote Similarity	NPC480475
0.5227	Remote Similarity	NPC133818
0.5221	Remote Similarity	NPC13998
0.5221	Remote Similarity	NPC286457
0.521	Remote Similarity	NPC475208
0.5203	Remote Similarity	NPC297950
0.5197	Remote Similarity	NPC281148
0.5194	Remote Similarity	NPC473826
0.5169	Remote Similarity	NPC90856
0.5159	Remote Similarity	NPC609763
0.5156	Remote Similarity	NPC486564
0.5145	Remote Similarity	NPC471385
0.5128	Remote Similarity	NPC209894
0.512	Remote Similarity	NPC40775
0.512	Remote Similarity	NPC473401
0.512	Remote Similarity	NPC164389
0.5118	Remote Similarity	NPC486563
0.5116	Remote Similarity	NPC187618
0.5111	Remote Similarity	NPC47995
0.5072	Remote Similarity	NPC470876
0.5042	Remote Similarity	NPC189884
0.5042	Remote Similarity	NPC138334
0.5041	Remote Similarity	NPC136877
0.5041	Remote Similarity	NPC157868
0.504	Remote Similarity	NPC471548
0.504	Remote Similarity	NPC117714
0.5039	Remote Similarity	NPC218954
0.5038	Remote Similarity	NPC123522
0.5032	Remote Similarity	NPC472269

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC155410 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.5 or Top200).

range	Tanimoto Coefficient
0-0.1	7614
0.1-0.2	1482
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