NPASS Compound

Natural Product: NPC114870

Natural Product ID	NPC114870
Common Name ? The InCHIKey will be temporarily assigned as the "Common Name" if no IUPAC name or alternative short name is available.	UODCQSBZHQZMEW-NDVYAFTQSA-N
IUPAC Name	n.a.
Synonyms
Synthetic Gene Cluster	n.a.
ChEMBL Identifier	n.a.
PubChem CID	3081212
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 178187 0 0 0 0 0 0 0 0999 V2000 -7.4027 -4.2709 -0.4403 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2496 -3.7850 -1.5753 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.6934 -4.1171 -1.3449 C 0 0 1 0 0 0 0 0 0 0 0 0 -10.5219 -2.8921 -1.6818 C 0 0 2 0 0 0 0 0 0 0 0 0 -10.0509 -1.7584 -0.7930 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.5523 -1.5873 -0.8678 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.0567 -2.4382 -1.8794 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.3232 -0.2952 -1.3378 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.4560 0.4396 -0.5190 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.2231 1.5526 0.1052 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.6259 2.8796 -0.2551 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.1223 2.9883 -1.6490 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5055 1.8955 -2.1762 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2546 0.8518 -1.2787 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.1950 1.2231 -0.4632 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0256 0.5203 -0.7375 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0573 1.4831 -1.3798 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0802 2.0733 -0.4231 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2681 1.0063 0.3247 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0558 1.6407 1.7158 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9605 -0.2821 0.4726 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5270 -1.3881 -0.4305 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4374 -1.1043 -1.3957 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6357 -0.3355 -0.7209 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1956 -1.1645 0.3942 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0921 0.9798 -0.2903 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1914 1.5719 0.5909 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3505 1.8655 -0.3005 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5722 1.1173 -1.3634 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7145 1.4128 -2.2353 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6261 2.4948 -1.7638 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6899 2.8312 -2.7414 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9424 3.1666 -1.9098 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3713 4.1607 -3.4499 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0786 1.8376 -3.7499 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2222 0.6458 -3.9340 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5377 0.2170 -2.6217 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6536 -0.9330 -2.9826 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6736 -1.2175 -1.9030 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7295 -0.0454 -1.7583 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1066 0.1661 -3.1258 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5266 -0.1848 -1.6227 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7583 -0.0795 -1.9197 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3028 -0.6788 -0.3572 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3290 -1.0254 0.5442 C 0 0 1 0 0 0 0 0 0 0 0 0 6.2514 -0.2798 1.8440 C 0 0 1 0 0 0 0 0 0 0 0 0 7.5884 -0.4466 2.5253 C 0 0 2 0 0 0 0 0 0 0 0 0 8.3418 -1.6692 2.1503 C 0 0 1 0 0 0 0 0 0 0 0 0 7.6901 -2.6457 1.2584 C 0 0 1 0 0 0 0 0 0 0 0 0 7.7680 -4.0351 1.8911 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0572 -4.3405 2.3052 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3883 -2.3653 0.8666 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5321 -1.2301 1.5235 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6696 -1.5514 2.2178 C 0 0 1 0 0 0 0 0 0 0 0 0 11.6848 -2.3224 1.4361 C 0 0 1 0 0 0 0 0 0 0 0 0 12.2215 -1.5375 0.2561 C 0 0 2 0 0 0 0 0 0 0 0 0 11.9729 -0.0511 0.4531 C 0 0 1 0 0 0 0 0 0 0 0 0 12.1561 0.2186 1.9240 C 0 0 1 0 0 0 0 0 0 0 0 0 12.1316 1.7142 2.1343 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9410 2.3177 1.8171 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1820 -0.3379 2.7065 O 0 0 0 0 0 0 0 0 0 0 0 0 12.8861 0.7403 -0.2355 O 0 0 0 0 0 0 0 0 0 0 0 0 11.7020 -1.9334 -0.9547 O 0 0 0 0 0 0 0 0 0 0 0 0 12.7358 -2.7201 2.2552 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4406 -0.3615 3.9205 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9144 1.0466 1.7305 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4868 -0.2448 0.4076 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9593 -1.7036 0.2530 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1249 0.2085 1.6965 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6272 -0.5246 2.7980 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5676 3.1401 0.6338 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.3470 1.4031 1.4882 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.6666 1.3382 1.9176 C 0 0 2 0 0 0 0 0 0 0 0 0 -9.9626 2.5863 2.7293 C 0 0 1 0 0 0 0 0 0 0 0 0 -11.4152 2.6473 3.0696 C 0 0 2 0 0 0 0 0 0 0 0 0 -12.0667 1.3418 2.7043 C 0 0 1 0 0 0 0 0 0 0 0 0 -11.2380 0.1510 3.1120 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9683 0.1727 2.5756 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.2720 1.2619 3.4306 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.0067 3.7047 2.3669 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.1269 2.6702 3.8420 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.3975 -2.0896 0.5049 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.8562 -3.2014 -1.4704 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.0940 -5.1585 -2.1560 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3494 -3.9385 -0.5171 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3796 -5.3754 -0.4226 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8460 -3.9582 0.5214 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9143 -4.3397 -2.4891 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8889 -4.4117 -0.2878 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3839 -2.6459 -2.7450 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5993 -0.8557 -1.1555 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0309 -1.8214 0.0586 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1537 -0.2511 0.3081 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2608 1.5623 -0.3279 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3962 3.7063 -0.1401 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9017 3.4221 -2.3517 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3422 3.8130 -1.6345 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9259 0.0070 -1.9406 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3008 -0.1883 -1.5728 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6301 2.3312 -1.8116 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5066 1.0429 -2.2325 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5411 2.8158 0.2712 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3854 2.7094 -1.0485 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8840 1.4678 2.3974 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0141 2.7704 1.6202 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1671 1.2278 2.2258 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7667 -0.6495 1.5293 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3687 -1.7677 -1.0881 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2350 -2.3218 0.1397 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0043 -2.0805 -1.7068 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8586 -0.6576 -2.3153 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1784 -2.2448 0.0636 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5893 -1.1119 1.3199 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2288 -0.9552 0.6765 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1271 1.6475 -1.2072 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8931 2.5225 1.0676 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5843 0.8346 1.3317 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0094 2.7178 -0.0398 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2708 1.8098 -3.1997 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0229 2.3025 -0.7235 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0014 3.4223 -1.6350 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8928 4.2030 -1.5463 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8664 2.9332 -2.4638 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9200 2.5075 -1.0192 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3209 4.4706 -3.9454 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5837 4.0456 -4.1952 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1598 4.9150 -2.6720 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1483 2.3235 -4.7725 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1417 1.4728 -3.6060 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7861 -0.2251 -4.2887 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3727 0.8954 -4.6132 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2059 -0.8423 -3.9932 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3449 -1.8336 -3.0429 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1221 -2.1452 -2.1971 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2286 -1.4664 -0.9897 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7581 -0.7963 -3.5495 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7990 0.6033 -3.8540 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2303 0.8416 -3.1023 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2925 -0.7781 0.0558 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5169 -0.8197 2.5182 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1691 0.4782 2.2498 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7018 -2.1834 3.0804 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2645 -2.7466 0.3014 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4669 -4.8162 1.1768 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1021 -4.0879 2.7587 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5347 -4.9770 1.7201 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4515 -2.1390 3.1598 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2122 -3.2348 1.0160 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3185 -1.6843 0.2326 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9630 0.2402 0.1364 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1564 -0.1293 2.2689 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4790 1.9950 3.1499 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8947 2.1326 1.4163 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3737 1.8767 1.1697 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7982 0.3849 -0.2114 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1946 -2.7244 -1.2624 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4701 -3.4978 2.8035 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2092 0.1522 4.3211 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 1.5974 1.8393 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3558 -1.8821 -0.7716 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8724 -1.9012 0.8931 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2260 -2.4262 0.6095 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1904 -0.1542 1.6241 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1918 1.2713 1.8579 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2637 -0.3349 3.5392 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4212 4.1076 0.6152 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3056 1.4136 1.0148 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7071 3.4382 2.0776 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4746 2.8342 4.1765 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.2458 1.3013 1.6310 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.7438 -0.7495 2.6877 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.2395 0.0057 4.2234 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.2965 0.5266 4.0624 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.2966 4.3442 2.1445 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0505 1.7365 4.2168 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5826 -2.3821 0.9766 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.2883 -2.6039 -0.8042 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0342 -5.3957 -2.0712 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 6 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 1 19 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 1 24 26 1 0 26 27 1 0 27 28 1 0 28 29 2 0 29 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 32 34 1 0 32 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 1 6 37 42 1 1 42 43 2 0 42 44 1 0 44 45 1 0 45 46 1 0 46 47 1 0 47 48 1 0 48 49 1 0 49 50 1 0 50 51 1 0 49 52 1 0 48 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 58 61 1 0 57 62 1 0 56 63 1 0 55 64 1 0 47 65 1 0 46 66 1 0 21 67 1 0 67 68 1 0 67 69 1 0 69 70 1 0 11 71 1 0 10 72 1 0 72 73 1 0 73 74 1 0 74 75 1 0 75 76 1 0 76 77 1 0 77 78 1 0 76 79 1 0 75 80 1 0 74 81 1 0 5 82 1 0 4 83 1 0 3 84 1 0 7 2 1 0 14 9 1 0 67 16 1 0 78 73 1 0 26 19 1 0 40 29 1 0 52 45 1 0 61 54 1 0 40 24 1 0 37 30 1 0 1 85 1 0 1 86 1 0 1 87 1 0 2 88 1 6 3 89 1 1 4 90 1 6 5 91 1 6 6 92 1 1 9 93 1 1 10 94 1 6 11 95 1 6 12 96 1 0 12 97 1 0 14 98 1 6 16 99 1 6 17100 1 0 17101 1 0 18102 1 0 18103 1 0 20104 1 0 20105 1 0 20106 1 0 21107 1 0 22108 1 0 22109 1 0 23110 1 0 23111 1 0 25112 1 0 25113 1 0 25114 1 0 26115 1 6 27116 1 0 27117 1 0 28118 1 0 30119 1 6 31120 1 0 31121 1 0 33122 1 0 33123 1 0 33124 1 0 34125 1 0 34126 1 0 34127 1 0 35128 1 0 35129 1 0 36130 1 0 36131 1 0 38132 1 0 38133 1 0 39134 1 0 39135 1 0 41136 1 0 41137 1 0 41138 1 0 45139 1 6 46140 1 1 47141 1 6 48142 1 1 49143 1 6 50144 1 0 50145 1 0 51146 1 0 54147 1 1 55148 1 6 56149 1 6 57150 1 6 58151 1 1 59152 1 0 59153 1 0 60154 1 0 62155 1 0 63156 1 0 64157 1 0 65158 1 0 66159 1 0 68160 1 0 68161 1 0 68162 1 0 69163 1 0 69164 1 0 70165 1 0 71166 1 0 73167 1 6 74168 1 6 75169 1 1 76170 1 6 77171 1 0 77172 1 0 79173 1 0 80174 1 0 81175 1 0 82176 1 0 83177 1 0 84178 1 0 M END

Standard InCHIKey	UODCQSBZHQZMEW-NDVYAFTQSA-N
Standard InCHI	InChI=1S/C58H94O26/c1-24-34(64)37(67)41(71)48(77-24)83-46-44(81-47-40(70)35(65)27(62)21-75-47)28(63)22-76-51(46)80-33-11-12-54(4)31(55(33,5)23-61)10-13-57(7)32(54)9-8-25-26-18-53(2,3)14-16-58(26,17-15-56(25,57)6)52(74)84-50-43(73)39(69)45(30(20-60)79-50)82-49-42(72)38(68)36(66)29(19-59)78-49/h8,24,26-51,59-73H,9-23H2,1-7H3/t24-,26+,27+,28-,29+,30+,31?,32+,33-,34-,35-,36+,37+,38-,39+,40+,41+,42+,43+,44-,45+,46+,47+,48-,49-,50-,51-,54-,55?,56+,57+,58-/m0/s1
SMILES	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]1[C@H]([C@H](CO[C@H]1O[C@H]1CC[C@@]2(C)C(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)O2)O[C@H]2[C@@H]([C@H]([C@@H]([C@@H](CO)O2)O)O)O)O)O)C1(C)CO)O)O[C@@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O)O)O)O

Calculated Properties

Physi-Chem Properties

MedChem Properties

ADMET Properties (ADMETlab3.0)

ADMET: Absorption

ADMET: Distribution

ADMET: Metabolism

ADMET: Excretion

ADMET: Toxicity

Species Source

Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Isolation Part	Collection Location	Collection Time	Reference
NPO2476	Lonicera fulvotomentosa	Species	Caprifoliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO2476	Lonicera fulvotomentosa	Species	Caprifoliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO2476	Lonicera fulvotomentosa	Species	Caprifoliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO2476	Lonicera fulvotomentosa	Species	Caprifoliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO2476	Lonicera fulvotomentosa	Species	Caprifoliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO2476	Lonicera fulvotomentosa	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

Molecular-level activity

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference

In vitro activity

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference

In vivo activity

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference

Experimental ADME

Experiment Model	Experiment Tissue	ADME Type	ADME Relation	ADME Value	ADME Unit	Reference

Experimental Toxicity

Quantitative toxicity

Experiment Model	Experiment Organism	Toxicity Type	Toxicity Relation	Toxicity Value	Toxicity Unit	Reference

Common Abbreviations:
LC: Lethal Concentration; LD: Lethal Dose; LT:Lethal Time; NOAEL: No-observed-adverse-effect Level; BMDL: Benchmark Dose Lower Confidence Limit; BMD: Benchmark Dose; BMC:Benchmark Concentration; LOAEL: Lowest Observed Adverse Effect Level; RfD:Reference Dose; RfC:Reference Concentration; MRL: Minimal Risk Level; MEG: Maximum Exposure Guideline; PAC: Protective Action Criteria

Categorical toxicity labels

Hepatotoxicity	Carcinogenicity	Mutagenicity	Cardiotoxicity	Respiratory Toxicity	Eye Irritation	Endocrine Disruption

Note for Reference:
In addition to directly collecting NP quantitative data from primary literature (where reference will provided as NCBI PMID or DOI links), NPASS also integrated NP toxicity records from domain-specific databases. These databases include:
☉ ToxValDB: a curated database that compiles quantitative toxicity values for chemicals from diverse public sources to support toxicological research and risk assessment.
☉ TOXRIC: a comprehensive, free-to-access, online database providing toxicological/feature data. The toxicity labels are retrieved from this database. [PMID: 36400569]

Chemically structural similarity

Similar Active Natural Products in NPASS

Top-200 similar NPs were calculated against the active-NP-set (includes approximately 50,000 NPs with experimentally-derived bioactivity available in NPASS)

Similarity is measured using the Tanimoto coefficient (Tc) , which compares the binary fingerprints of two molecules. Tc is calculated as the intersection divided by the union of '1' bits in the fingerprints, ranging from 0 to 1, with 1 indicating highest similarity.

● The left chart: Distribution of similarity level between NPC114870 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	24225
0.1-0.2	21771
0.2-0.3	2561
0.3-0.4	762
0.4-0.5	328
0.5-0.6	115
0.6-0.7	61
0.7-0.8	0
0.8-0.85	1
0.85-0.9	1
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Natural Product ID
0.8879	High Similarity	NPC100639
0.8077	Intermediate Similarity	NPC46665
0.7963	Intermediate Similarity	NPC241909
0.7946	Intermediate Similarity	NPC155410
0.7838	Intermediate Similarity	NPC76972
0.7838	Intermediate Similarity	NPC469782
0.7838	Intermediate Similarity	NPC204414
0.7563	Intermediate Similarity	NPC202828
0.7563	Intermediate Similarity	NPC119592
0.75	Intermediate Similarity	NPC298034
0.75	Intermediate Similarity	NPC71065
0.7478	Intermediate Similarity	NPC135904
0.7417	Intermediate Similarity	NPC481081
0.7321	Intermediate Similarity	NPC295823
0.7321	Intermediate Similarity	NPC174720
0.7321	Intermediate Similarity	NPC475467
0.729	Intermediate Similarity	NPC263756
0.7217	Intermediate Similarity	NPC60557
0.7217	Intermediate Similarity	NPC67857
0.7083	Intermediate Similarity	NPC57484
0.7064	Intermediate Similarity	NPC112352
0.7059	Intermediate Similarity	NPC488560
0.7049	Intermediate Similarity	NPC65105
0.7037	Intermediate Similarity	NPC295371
0.6992	Remote Similarity	NPC236638
0.6992	Remote Similarity	NPC294453
0.6992	Remote Similarity	NPC305981
0.6975	Remote Similarity	NPC475160
0.6975	Remote Similarity	NPC473714
0.6957	Remote Similarity	NPC187290
0.6935	Remote Similarity	NPC261506
0.6935	Remote Similarity	NPC4328
0.6905	Remote Similarity	NPC250247
0.6864	Remote Similarity	NPC192600
0.686	Remote Similarity	NPC481080
0.6829	Remote Similarity	NPC41061
0.6829	Remote Similarity	NPC227551
0.6818	Remote Similarity	NPC161674
0.6726	Remote Similarity	NPC68175
0.6667	Remote Similarity	NPC476068
0.6667	Remote Similarity	NPC481078
0.6667	Remote Similarity	NPC469946
0.664	Remote Similarity	NPC293330
0.6639	Remote Similarity	NPC475287
0.6637	Remote Similarity	NPC102439
0.656	Remote Similarity	NPC258617
0.6549	Remote Similarity	NPC104071
0.6549	Remote Similarity	NPC117714
0.6541	Remote Similarity	NPC475368
0.6529	Remote Similarity	NPC475899
0.6522	Remote Similarity	NPC475504
0.6508	Remote Similarity	NPC43550
0.6496	Remote Similarity	NPC481079
0.648	Remote Similarity	NPC473452
0.6435	Remote Similarity	NPC475591
0.6435	Remote Similarity	NPC63159
0.6435	Remote Similarity	NPC236870
0.6423	Remote Similarity	NPC471550
0.6379	Remote Similarity	NPC297263
0.6372	Remote Similarity	NPC213674
0.6355	Remote Similarity	NPC256798
0.6348	Remote Similarity	NPC10607
0.6341	Remote Similarity	NPC123199
0.633	Remote Similarity	NPC90856
0.626	Remote Similarity	NPC165204
0.625	Remote Similarity	NPC235405
0.625	Remote Similarity	NPC475516
0.6218	Remote Similarity	NPC301449
0.6218	Remote Similarity	NPC601290
0.6195	Remote Similarity	NPC249848
0.6195	Remote Similarity	NPC107966
0.6182	Remote Similarity	NPC189884
0.6182	Remote Similarity	NPC138334
0.6179	Remote Similarity	NPC79643
0.6167	Remote Similarity	NPC80986
0.6116	Remote Similarity	NPC31838
0.6116	Remote Similarity	NPC36831
0.6094	Remote Similarity	NPC110633
0.6071	Remote Similarity	NPC48499
0.6061	Remote Similarity	NPC220160
0.6053	Remote Similarity	NPC473373
0.6038	Remote Similarity	NPC237503
0.6017	Remote Similarity	NPC148417
0.6017	Remote Similarity	NPC235438
0.6	Remote Similarity	NPC473884
0.5985	Remote Similarity	NPC70809
0.597	Remote Similarity	NPC480417
0.5969	Remote Similarity	NPC286457
0.5965	Remote Similarity	NPC139894
0.5954	Remote Similarity	NPC136768
0.594	Remote Similarity	NPC224381
0.5893	Remote Similarity	NPC214484
0.5882	Remote Similarity	NPC469777
0.5878	Remote Similarity	NPC469775
0.5867	Remote Similarity	NPC469774
0.5849	Remote Similarity	NPC167383
0.5847	Remote Similarity	NPC30735
0.5847	Remote Similarity	NPC160415
0.5847	Remote Similarity	NPC309714
0.5841	Remote Similarity	NPC29069
0.584	Remote Similarity	NPC268184
0.5802	Remote Similarity	NPC470876
0.5798	Remote Similarity	NPC251768
0.5798	Remote Similarity	NPC480475
0.5789	Remote Similarity	NPC302543
0.5772	Remote Similarity	NPC96641
0.5772	Remote Similarity	NPC163183
0.5769	Remote Similarity	NPC469772
0.5766	Remote Similarity	NPC128925
0.5763	Remote Similarity	NPC192791
0.5752	Remote Similarity	NPC100925
0.5738	Remote Similarity	NPC114484
0.5736	Remote Similarity	NPC47995
0.5726	Remote Similarity	NPC104137
0.5726	Remote Similarity	NPC39211
0.5726	Remote Similarity	NPC26626
0.5714	Remote Similarity	NPC30289
0.5702	Remote Similarity	NPC222580
0.5696	Remote Similarity	NPC469773
0.5682	Remote Similarity	NPC475514
0.5669	Remote Similarity	NPC123522
0.5667	Remote Similarity	NPC164389
0.5659	Remote Similarity	NPC283417
0.5659	Remote Similarity	NPC200049
0.5645	Remote Similarity	NPC187618
0.5641	Remote Similarity	NPC150400
0.5625	Remote Similarity	NPC133818
0.5614	Remote Similarity	NPC204458
0.561	Remote Similarity	NPC281148
0.5597	Remote Similarity	NPC477463
0.5575	Remote Similarity	NPC209894
0.5573	Remote Similarity	NPC85154
0.5565	Remote Similarity	NPC1046
0.5556	Remote Similarity	NPC815
0.554	Remote Similarity	NPC480422
0.5537	Remote Similarity	NPC40775
0.5537	Remote Similarity	NPC101744
0.5522	Remote Similarity	NPC471385
0.552	Remote Similarity	NPC480474
0.5519	Remote Similarity	NPC469778
0.5517	Remote Similarity	NPC475208
0.55	Remote Similarity	NPC223301
0.55	Remote Similarity	NPC171544
0.5462	Remote Similarity	NPC157868
0.5461	Remote Similarity	NPC469776
0.5455	Remote Similarity	NPC32723
0.5431	Remote Similarity	NPC78046
0.542	Remote Similarity	NPC470218
0.5419	Remote Similarity	NPC481323
0.5417	Remote Similarity	NPC473343
0.5417	Remote Similarity	NPC76497
0.541	Remote Similarity	NPC159309
0.541	Remote Similarity	NPC86222
0.5405	Remote Similarity	NPC199457
0.5403	Remote Similarity	NPC134835
0.5397	Remote Similarity	NPC480473
0.5391	Remote Similarity	NPC195132
0.5385	Remote Similarity	NPC179434
0.5375	Remote Similarity	NPC295941
0.5372	Remote Similarity	NPC242840
0.5372	Remote Similarity	NPC256133
0.536	Remote Similarity	NPC104372
0.5357	Remote Similarity	NPC68419
0.535	Remote Similarity	NPC135334
0.5349	Remote Similarity	NPC313110
0.5349	Remote Similarity	NPC300419
0.5316	Remote Similarity	NPC481324
0.5303	Remote Similarity	NPC191827
0.528	Remote Similarity	NPC486563
0.528	Remote Similarity	NPC79718
0.5268	Remote Similarity	NPC306746
0.5238	Remote Similarity	NPC73318
0.5227	Remote Similarity	NPC251263
0.5227	Remote Similarity	NPC480419
0.5203	Remote Similarity	NPC109588
0.5203	Remote Similarity	NPC472268
0.5197	Remote Similarity	NPC218954
0.5185	Remote Similarity	NPC21691
0.5175	Remote Similarity	NPC477464
0.5167	Remote Similarity	NPC174679
0.5167	Remote Similarity	NPC279554
0.5167	Remote Similarity	NPC59804
0.5161	Remote Similarity	NPC11551
0.5161	Remote Similarity	NPC473459
0.5149	Remote Similarity	NPC473918
0.5147	Remote Similarity	NPC480418
0.5141	Remote Similarity	NPC489209
0.5135	Remote Similarity	NPC297950
0.5124	Remote Similarity	NPC58448
0.512	Remote Similarity	NPC162574
0.5113	Remote Similarity	NPC475209
0.5111	Remote Similarity	NPC487505
0.5111	Remote Similarity	NPC4749
0.5108	Remote Similarity	NPC144644
0.5108	Remote Similarity	NPC170407
0.5088	Remote Similarity	NPC604133
0.5081	Remote Similarity	NPC138057
0.5078	Remote Similarity	NPC486564
0.5074	Remote Similarity	NPC237191
0.507	Remote Similarity	NPC102505

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC114870 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.5 or Top200).

range	Tanimoto Coefficient
0-0.1	7655
0.1-0.2	1443
0.2-0.3	46
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