NPASS Compound

Natural Product: NPC146868

Natural Product ID	NPC146868
Common Name ? The InCHIKey will be temporarily assigned as the "Common Name" if no IUPAC name or alternative short name is available.	NTYAVUNEPXGZQJ-KXJMYDKTSA-N
IUPAC Name	n.a.
Synonyms
Synthetic Gene Cluster	n.a.
ChEMBL Identifier	n.a.
PubChem CID	101835367
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 177184 0 0 0 0 0 0 0 0999 V2000 -7.4387 -1.0181 3.8395 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9378 -1.7008 2.5752 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9027 -1.1701 1.9617 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2028 0.0715 2.4525 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4852 1.2080 1.5618 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0345 1.1891 0.1396 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.7485 2.5198 -0.3876 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6200 1.5359 -0.1309 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3203 2.9851 0.3244 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8551 3.0380 0.6615 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3329 1.8250 -0.1395 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4553 2.2513 -1.5586 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4340 0.8796 0.3498 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0820 -0.5143 0.0900 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7673 -0.7121 0.8942 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2661 -0.0048 0.0591 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6554 -0.4795 0.2690 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9625 -0.5153 1.7204 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7670 -1.8892 -0.2863 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0904 -2.4989 0.0663 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2643 -1.5135 0.0841 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9985 -0.2586 -0.6470 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8978 0.8369 -0.0266 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5013 -0.2841 -2.0878 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5992 0.2817 -0.6128 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5065 1.7613 -0.3173 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0663 2.1964 -0.6487 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0517 1.4670 0.2204 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3052 1.9984 1.6148 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8413 -1.3118 1.2607 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8076 -1.9366 1.8761 C 0 0 1 0 0 0 0 0 0 0 0 0 7.1912 -1.3761 1.7159 C 0 0 1 0 0 0 0 0 0 0 0 0 7.9811 -2.0600 2.9321 C 0 0 2 0 0 0 0 0 0 0 0 0 7.4709 -1.3704 4.1551 C 0 0 1 0 0 0 0 0 0 0 0 0 5.9745 -1.3833 4.1253 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4955 0.0441 4.1098 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1528 0.2240 4.3320 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4462 -2.2126 3.1780 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9805 -1.9423 5.3202 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3080 -1.7423 2.7957 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8363 -1.9530 0.6440 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9296 -1.4459 0.0622 C 0 0 1 0 0 0 0 0 0 0 0 0 9.8190 -2.5857 -0.3446 C 0 0 1 0 0 0 0 0 0 0 0 0 10.5230 -2.3777 -1.6703 C 0 0 2 0 0 0 0 0 0 0 0 0 10.9634 -0.9621 -1.8544 C 0 0 1 0 0 0 0 0 0 0 0 0 9.8873 0.0052 -1.3650 C 0 0 1 0 0 0 0 0 0 0 0 0 9.7095 1.1116 -2.3718 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9595 1.7542 -2.6075 O 0 0 0 0 0 0 0 0 0 0 0 0 11.6641 2.4240 -1.6443 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1739 2.4968 -0.4644 O 0 0 0 0 0 0 0 0 0 0 0 0 12.9861 3.0862 -1.8801 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4085 3.7846 -0.6349 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6137 3.8118 0.3727 O 0 0 0 0 0 0 0 0 0 0 0 0 14.6133 4.4142 -0.4819 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6748 -0.6874 -1.1297 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1604 -0.7499 -1.1841 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6731 -2.8458 -2.6650 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7126 -3.0230 0.6275 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9097 -1.4952 0.5764 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5981 0.1877 -0.5212 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6444 0.0601 -1.8772 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.7665 -1.0529 -2.3436 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.4294 -1.9652 -3.3764 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.7385 -2.3702 -2.7375 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.5805 -1.0721 -2.7046 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.7512 -1.4177 -1.8428 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7662 -0.5485 -1.6941 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.4807 0.6311 -1.0615 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.7550 1.8536 -1.8798 C 0 0 1 0 0 0 0 0 0 0 0 0 -11.2244 1.9632 -2.2578 C 0 0 2 0 0 0 0 0 0 0 0 0 -12.0287 1.1620 -1.2800 C 0 0 1 0 0 0 0 0 0 0 0 0 -11.4408 1.1376 0.0913 C 0 0 1 0 0 0 0 0 0 0 0 0 -12.2840 0.1651 0.9329 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.8515 0.2038 2.2661 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.1426 0.7146 0.1887 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.2818 1.8070 -1.1579 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.3778 1.4019 -3.5228 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.3624 2.9772 -1.1503 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9037 0.0046 -2.3748 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.4192 -3.2559 -3.5562 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6283 -3.0632 -3.6019 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5548 -0.5815 -2.8986 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.6634 -2.8808 2.1271 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6354 -1.0648 4.5711 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3111 -1.5368 4.2569 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7344 0.0067 3.5201 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5131 -1.6137 1.0628 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5770 0.2258 3.4883 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1469 -0.1698 2.5406 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6192 1.3552 1.6175 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1171 2.1529 2.0313 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8269 2.2335 -0.3107 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6205 3.3181 0.3378 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3805 2.7835 -1.3584 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5728 1.5543 -1.2770 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8772 3.2992 1.1965 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6049 3.7012 -0.4882 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3586 3.9697 0.3817 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8109 2.8285 1.7634 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4950 1.4329 -2.3057 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5889 2.9559 -1.7629 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3090 2.9183 -1.7927 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3811 1.0157 1.4826 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7704 -0.6937 -0.9617 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9309 -0.2428 1.8819 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6396 -1.7602 1.0367 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0232 -0.2440 -0.9969 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0120 -0.3410 2.3128 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7651 0.1530 2.0348 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2549 -1.5361 2.0465 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6870 -1.7762 -1.4004 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9889 -2.5767 0.0128 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9751 -3.0707 0.9912 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2278 -3.2966 -0.7262 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0139 -2.1365 -0.4638 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9228 1.7519 -0.6198 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9445 0.4059 -0.1459 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7696 0.9271 1.0466 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7017 -0.6583 -2.7334 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8954 0.7029 -2.4101 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3151 -1.0578 -2.0886 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1865 0.1611 -1.6423 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8603 2.0673 0.6589 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1000 2.3554 -1.0931 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9625 3.2750 -0.5194 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9961 1.8724 -1.7343 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1451 3.1219 1.4809 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3620 1.9969 1.9262 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3460 1.6172 2.3907 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0097 -2.9970 1.4027 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4179 -0.3400 1.8137 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7140 -3.1077 2.8434 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8727 -0.3171 4.1320 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6346 -1.8061 5.1214 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0326 0.5563 4.9655 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7660 0.6140 3.2026 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8757 1.1109 3.9683 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8468 -1.5230 5.5509 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6183 -1.0595 3.4207 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4256 -0.6533 0.6938 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1060 -3.4759 -0.4711 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4133 -3.0495 -1.6511 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0527 -0.7897 -2.9617 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1899 0.4290 -0.3961 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9915 1.8484 -1.9792 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3794 0.7118 -3.3614 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7702 2.3288 -2.1375 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9013 3.8016 -2.7083 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1103 4.4209 0.4173 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6151 -1.5656 -0.8727 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4069 -2.1420 -3.2649 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8435 -4.0199 0.5248 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5536 -2.3685 0.2219 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1696 0.9752 -2.3949 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4845 -1.7108 -1.5011 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6323 -1.3686 -4.2937 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6513 -2.7409 -1.7175 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0356 -0.9909 -3.7642 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2161 -2.3986 -2.2042 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4241 -1.7237 -0.7913 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4064 0.6136 -0.7927 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1100 1.8301 -2.7767 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.5391 3.0386 -2.2657 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.2392 0.1307 -1.5776 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.6104 2.1332 0.5496 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.3544 0.3410 0.7988 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.0238 -0.8540 0.5655 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.5833 -0.1096 2.8777 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.9685 1.3155 -1.6692 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6470 1.7550 -4.1245 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1945 3.4469 -0.8736 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5397 -2.8528 -4.4773 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8774 -3.0877 -2.9629 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7747 -0.3746 -3.8690 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6061 -2.6406 1.5456 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0377 -3.4822 1.4393 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9458 -3.5666 2.9717 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 3 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 6 11 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 1 17 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 22 24 1 0 22 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 1 21 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 35 38 1 0 34 39 1 0 33 40 1 0 32 41 1 0 41 42 1 0 42 43 1 0 43 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 2 0 49 51 1 0 51 52 1 0 52 53 2 0 52 54 1 0 46 55 1 0 45 56 1 0 44 57 1 0 43 58 1 0 14 59 1 0 6 60 1 6 60 61 1 0 61 62 1 0 62 63 1 0 63 64 1 0 64 65 1 0 65 66 1 0 66 67 1 0 67 68 1 0 68 69 1 0 69 70 1 0 70 71 1 0 71 72 1 0 72 73 1 0 73 74 1 0 72 75 1 0 71 76 1 0 70 77 1 0 69 78 1 0 65 79 1 0 64 80 1 0 63 81 1 0 62 82 1 0 2 83 1 0 13 8 1 0 28 16 1 0 38 31 1 0 55 42 1 0 79 61 1 0 28 11 1 0 75 68 1 0 25 17 1 0 1 84 1 0 1 85 1 0 1 86 1 0 3 87 1 0 4 88 1 0 4 89 1 0 5 90 1 0 5 91 1 0 7 92 1 0 7 93 1 0 7 94 1 0 8 95 1 6 9 96 1 0 9 97 1 0 10 98 1 0 10 99 1 0 12100 1 0 12101 1 0 12102 1 0 13103 1 1 14104 1 6 15105 1 0 15106 1 0 16107 1 6 18108 1 0 18109 1 0 18110 1 0 19111 1 0 19112 1 0 20113 1 0 20114 1 0 21115 1 6 23116 1 0 23117 1 0 23118 1 0 24119 1 0 24120 1 0 24121 1 0 25122 1 6 26123 1 0 26124 1 0 27125 1 0 27126 1 0 29127 1 0 29128 1 0 29129 1 0 31130 1 6 32131 1 6 33132 1 1 34133 1 6 35134 1 1 36135 1 0 36136 1 0 37137 1 0 39138 1 0 40139 1 0 42140 1 1 43141 1 6 44142 1 1 45143 1 6 46144 1 1 47145 1 0 47146 1 0 51147 1 0 51148 1 0 54149 1 0 56150 1 0 57151 1 0 58152 1 0 59153 1 0 61154 1 6 62155 1 1 63156 1 6 64157 1 1 65158 1 6 66159 1 0 66160 1 0 68161 1 1 69162 1 6 70163 1 6 71164 1 6 72165 1 1 73166 1 0 73167 1 0 74168 1 0 76169 1 0 77170 1 0 78171 1 0 80172 1 0 81173 1 0 82174 1 0 83175 1 0 83176 1 0 83177 1 0 M END

Standard InCHIKey	NTYAVUNEPXGZQJ-KXJMYDKTSA-N
Standard InCHI	InChI=1S/C57H94O26/c1-24(2)10-9-14-57(8,83-51-47(74)43(70)40(67)30(80-51)23-76-49-45(72)41(68)37(64)27(20-58)77-49)25-11-16-56(7)36(25)26(60)18-32-54(5)15-13-33(53(3,4)31(54)12-17-55(32,56)6)81-52-48(44(71)38(65)28(21-59)78-52)82-50-46(73)42(69)39(66)29(79-50)22-75-35(63)19-34(61)62/h10,25-33,36-52,58-60,64-74H,9,11-23H2,1-8H3,(H,61,62)/t25-,26+,27+,28+,29+,30+,31-,32+,33-,36-,37+,38+,39+,40+,41-,42-,43-,44-,45+,46+,47+,48+,49+,50-,51-,52-,54-,55+,56+,57-/m0/s1
SMILES	CC(=CCC[C@@](C)([C@H]1CC[C@]2(C)[C@@H]1[C@@H](C[C@@H]1[C@@]3(C)CC[C@@H](C(C)(C)[C@@H]3CC[C@@]21C)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](COC(=O)CC(=O)O)O1)O)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO[C@H]2[C@@H]([C@H]([C@@H]([C@@H](CO)O2)O)O)O)O1)O)O)O)C

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
NPO29141	Panax ginseng	Species	Araliaceae	Eukaryota	n.a.	n.a.	n.a.	DOI[10.1016/j.jarmap.2018.11.004]
NPO29141	Panax ginseng	Species	Araliaceae	Eukaryota	n.a.	leaf	n.a.	PMID[18409045]
NPO29141	Panax ginseng	Species	Araliaceae	Eukaryota	flower buds	n.a.	n.a.	PMID[19926279]
NPO29141	Panax ginseng	Species	Araliaceae	Eukaryota	n.a.	root	n.a.	PMID[2092947]
NPO29141	Panax ginseng	Species	Araliaceae	Eukaryota	berry	n.a.	n.a.	PMID[21216145]
NPO29141	Panax ginseng	Species	Araliaceae	Eukaryota	leaves	n.a.	n.a.	PMID[24290061]
NPO29141	Panax ginseng	Species	Araliaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[24968750]
NPO29141	Panax ginseng	Species	Araliaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[25152999]
NPO29141	Panax ginseng	Species	Araliaceae	Eukaryota	stems-leaves	n.a.	n.a.	PMID[26420067]
NPO29141	Panax ginseng	Species	Araliaceae	Eukaryota	n.a.	stem	n.a.	PMID[27914541]
NPO29141	Panax ginseng	Species	Araliaceae	Eukaryota	Flower Buds	n.a.	n.a.	PMID[28345906]
NPO29141	Panax ginseng	Species	Araliaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[32129622]
NPO29141	Panax ginseng	Species	Araliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO29141	Panax ginseng	Species	Araliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO29141	Panax ginseng	Species	Araliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[MetaboLights]
NPO29141	Panax ginseng	Species	Araliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO29141	Panax ginseng	Species	Araliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO29141	Panax ginseng	Species	Araliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO29141	Panax ginseng	Species	Araliaceae	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
EC50	1
FC	1

Activity Type	# Activity
Protein complex	2

Molecular-level activity

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

In vitro activity

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT23107	Protein complex	AMPK alpha2/beta1/gamma1	Homo sapiens	EC50	=	16.8	nM	PMID[28345906]
NPT23107	Protein complex	AMPK alpha2/beta1/gamma1	Homo sapiens	FC	=	1.7	n.a.	PMID[28345906]

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 NPC146868 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	20090
0.1-0.2	24796
0.2-0.3	3772
0.3-0.4	850
0.4-0.5	297
0.5-0.6	27
0.6-0.7	11
0.7-0.8	0
0.8-0.85	4
0.85-0.9	2
0.9-0.95	0
0.95-1	2

Similarity Score	Similarity Level	Natural Product ID
0.9792	High Similarity	NPC241381
0.9694	High Similarity	NPC488294
0.8774	High Similarity	NPC488291
0.8542	High Similarity	NPC208650
0.8416	Intermediate Similarity	NPC135369
0.8367	Intermediate Similarity	NPC220427
0.8125	Intermediate Similarity	NPC488293
0.8113	Intermediate Similarity	NPC488292
0.7941	Intermediate Similarity	NPC14946
0.7941	Intermediate Similarity	NPC159005
0.7941	Intermediate Similarity	NPC63368
0.7708	Intermediate Similarity	NPC208477
0.7629	Intermediate Similarity	NPC69737
0.7037	Intermediate Similarity	NPC246124
0.6981	Remote Similarity	NPC65167
0.6796	Remote Similarity	NPC269627
0.6765	Remote Similarity	NPC181467
0.6701	Remote Similarity	NPC31907
0.6574	Remote Similarity	NPC472988
0.6574	Remote Similarity	NPC38217
0.6389	Remote Similarity	NPC234160
0.6228	Remote Similarity	NPC472718
0.6034	Remote Similarity	NPC180183
0.6	Remote Similarity	NPC312553
0.6	Remote Similarity	NPC146652
0.5897	Remote Similarity	NPC6931
0.5865	Remote Similarity	NPC157659
0.5849	Remote Similarity	NPC8039
0.5849	Remote Similarity	NPC120123
0.5847	Remote Similarity	NPC472716
0.5818	Remote Similarity	NPC152584
0.5676	Remote Similarity	NPC127801
0.566	Remote Similarity	NPC159036
0.5636	Remote Similarity	NPC213190
0.5603	Remote Similarity	NPC160816
0.5588	Remote Similarity	NPC66654
0.5536	Remote Similarity	NPC194842
0.5478	Remote Similarity	NPC208594
0.5431	Remote Similarity	NPC476360
0.5431	Remote Similarity	NPC476361
0.5364	Remote Similarity	NPC472987
0.5321	Remote Similarity	NPC472897
0.5321	Remote Similarity	NPC472896
0.531	Remote Similarity	NPC472719
0.5263	Remote Similarity	NPC472715
0.5225	Remote Similarity	NPC16573
0.513	Remote Similarity	NPC236753
0.5094	Remote Similarity	NPC234287
0.5093	Remote Similarity	NPC160734
0.5089	Remote Similarity	NPC165033
0.5089	Remote Similarity	NPC273879
0.5088	Remote Similarity	NPC131479

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC146868 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.5 or Top200).

range	Tanimoto Coefficient
0-0.1	6411
0.1-0.2	2673
0.2-0.3	61
0.3-0.4	5
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