NPASS Compound

Natural Product: NPC488293

Natural Product ID	NPC488293
Common Name ? The InCHIKey will be temporarily assigned as the "Common Name" if no IUPAC name or alternative short name is available.	YWMMUFIKXYPKRA-ODYFUNJHSA-N
IUPAC Name	n.a.
Synonyms
Synthetic Gene Cluster	n.a.
ChEMBL Identifier	n.a.
PubChem CID	132576328
Chemical Classification	CHEMONTID:0000000 [Organic compounds]

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 173180 0 0 0 0 0 0 0 0999 V2000 -7.8426 -0.2015 -5.5698 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5716 0.6494 -4.3474 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3237 1.0928 -4.1914 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8724 1.9173 -3.0781 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6418 1.5371 -2.3373 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6205 0.1659 -1.6326 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.7306 -0.8447 -2.7434 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3919 0.0557 -0.7834 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4250 -1.2809 -0.0825 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9858 -1.7373 0.1446 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2462 -0.5069 -0.2432 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3389 0.4501 0.9259 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0537 0.0039 -1.4334 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3848 1.1992 -1.9263 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0221 1.5012 -1.5831 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7885 0.5770 -0.7485 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2880 0.5460 -0.9304 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7526 0.0817 -2.2739 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8817 1.9181 -0.7291 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3519 2.2215 0.6420 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4479 1.2810 1.1011 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1935 -0.1228 0.6328 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1904 -0.6730 -0.3162 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3066 -0.9969 1.9040 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7644 -0.2925 0.2308 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2953 -1.7252 0.1759 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7877 -1.6869 0.3339 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1560 -0.7715 -0.7038 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1755 -1.5405 -1.9835 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7328 1.7526 0.7991 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4420 2.1485 1.8950 C 0 0 1 0 0 0 0 0 0 0 0 0 7.7111 1.4585 2.2013 C 0 0 1 0 0 0 0 0 0 0 0 0 7.9160 1.7066 3.7250 C 0 0 2 0 0 0 0 0 0 0 0 0 7.9234 3.1715 3.9638 C 0 0 1 0 0 0 0 0 0 0 0 0 7.2116 4.0408 3.0015 C 0 0 1 0 0 0 0 0 0 0 0 0 8.0445 5.2669 2.6105 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0884 4.9429 1.7770 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7036 3.5099 1.8634 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5657 3.4878 5.3029 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0204 1.0397 4.2008 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7135 0.1246 1.9362 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8741 -0.3133 1.3073 C 0 0 1 0 0 0 0 0 0 0 0 0 9.5595 -1.4086 2.0500 C 0 0 1 0 0 0 0 0 0 0 0 0 9.6616 -2.6420 1.1501 C 0 0 2 0 0 0 0 0 0 0 0 0 10.2758 -2.2725 -0.1840 C 0 0 1 0 0 0 0 0 0 0 0 0 9.8791 -0.8693 -0.6013 C 0 0 1 0 0 0 0 0 0 0 0 0 9.8753 -0.7173 -2.0922 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4720 0.5722 -2.4213 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6036 -0.6438 -0.0301 O 0 0 0 0 0 0 0 0 0 0 0 0 11.6865 -2.3123 -0.1055 O 0 0 0 0 0 0 0 0 0 0 0 0 12.3819 -3.1617 -0.9756 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7198 -3.8457 -1.7841 O 0 0 0 0 0 0 0 0 0 0 0 0 13.8692 -3.2414 -0.9308 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4814 -2.2974 -1.8929 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7584 -2.3871 -2.0131 O 0 0 0 0 0 0 0 0 0 0 0 0 13.8523 -1.3585 -2.6544 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4470 -3.2520 0.9503 O 0 0 0 0 0 0 0 0 0 0 0 0 10.8158 -1.0288 2.4910 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3517 1.1045 -3.3586 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7055 0.2437 -0.8535 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2987 -0.6109 -0.0605 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.5192 0.0209 1.2865 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.5987 1.0394 1.2764 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.9257 0.3191 0.9368 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.6060 -0.9914 0.3479 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.7976 -1.6724 -0.2733 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.9347 -1.8786 0.3304 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.8684 -0.9820 0.6848 C 0 0 1 0 0 0 0 0 0 0 0 0 -13.1932 -1.2343 -0.0608 C 0 0 1 0 0 0 0 0 0 0 0 0 -14.2935 -1.7241 0.8564 C 0 0 2 0 0 0 0 0 0 0 0 0 -14.5792 -0.6397 1.9001 C 0 0 2 0 0 0 0 0 0 0 0 0 -13.2204 -0.0749 2.3200 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.2335 -1.0438 2.0502 O 0 0 0 0 0 0 0 0 0 0 0 0 -15.1455 -1.2584 2.9993 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.8989 -2.9049 1.4332 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.6200 -0.0214 -0.5760 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.5794 -0.9379 -0.5938 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.5295 0.1565 2.1871 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.3229 1.9916 0.2849 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5531 -0.8766 2.3427 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.6892 0.9706 -3.4547 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0519 -0.9713 -5.6994 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8321 -0.6967 -5.4448 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8770 0.3964 -6.4960 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5858 0.8436 -4.9594 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6775 2.9510 -3.5428 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7205 2.1667 -2.3695 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8627 1.5148 -3.1730 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4156 2.3487 -1.6236 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2579 -0.4427 -3.6422 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2647 -1.8215 -2.5639 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7883 -1.0577 -2.9652 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4600 0.8791 -0.0427 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8653 -1.1950 0.9407 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8429 -2.0902 -0.6999 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7154 -2.6479 -0.3969 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8099 -1.9574 1.2214 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5679 0.1947 1.6727 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3773 1.5039 0.6315 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3055 0.2568 1.4884 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1225 -0.8308 -2.1713 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0455 2.1029 -1.7674 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0008 2.5117 -1.0444 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6206 1.8111 -2.5102 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7013 0.9720 0.3241 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7697 0.5354 -2.5056 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9130 -0.9943 -2.3902 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1415 0.4300 -3.1114 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7858 2.0394 -1.4000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2073 2.7323 -1.0633 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8231 3.2378 0.6071 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5360 2.3069 1.3941 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3795 1.3525 2.2330 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7041 0.0621 -0.9557 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7020 -1.4920 -0.8899 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9852 -1.1864 0.2600 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3572 -0.9476 2.4800 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6316 -2.0075 1.6312 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1236 -0.5580 2.5044 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2069 0.1217 1.1351 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6887 -2.2307 1.0776 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6450 -2.2865 -0.6900 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5388 -1.4525 1.3644 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4217 -2.7099 0.1168 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7162 -2.2091 -2.0969 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0205 -2.2984 -1.9109 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2556 -0.9730 -2.9035 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7531 1.9711 2.7858 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6026 1.9995 1.7794 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0041 1.2741 4.1807 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0141 3.4862 3.9282 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3353 4.4904 3.5615 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4203 5.8242 3.4763 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3944 5.9848 2.0233 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9786 5.2536 2.0841 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5046 2.6672 5.8570 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7872 0.5027 5.0099 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5353 0.5815 1.2324 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0089 -1.7530 2.9510 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3329 -3.3667 1.6361 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9131 -2.9615 -0.9529 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5630 -0.1407 -0.1348 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9163 -0.8809 -2.4395 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1934 -1.4498 -2.5800 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1535 1.2405 -2.1599 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1796 -4.2793 -1.1860 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2760 -2.9693 0.0730 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2656 -0.4966 -2.9878 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1447 -3.3348 0.0315 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3752 -1.7953 2.7740 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2238 2.0198 -3.6991 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8962 -1.6244 0.1392 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5453 0.6163 1.4633 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6828 1.5823 2.2431 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5589 0.9988 0.3437 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3157 -1.6848 1.1995 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4278 -2.6990 -0.6697 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0301 -1.0693 -1.2402 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.6498 0.0846 0.4728 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.9897 -1.9810 -0.8242 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.2044 -1.8378 0.2485 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.2660 0.1294 1.5263 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.2735 0.2385 3.3469 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.0038 0.7628 1.6575 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.8585 -1.9072 2.7747 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.6357 -3.5334 0.7381 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.0661 0.3000 -1.3247 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6016 0.9682 2.7105 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4682 2.4323 0.4145 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8779 -0.4264 3.1489 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6100 0.4663 -3.7934 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8234 2.0897 -3.5184 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4326 0.7281 -2.4185 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 1 11 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 6 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 6 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 46 49 1 0 45 50 1 0 50 51 1 0 51 52 2 0 51 53 1 0 53 54 1 0 54 55 2 0 54 56 1 0 44 57 1 0 43 58 1 0 14 59 1 0 6 60 1 1 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 71 74 1 0 70 75 1 0 69 76 1 0 65 77 1 0 64 78 1 0 63 79 1 0 62 80 1 0 2 81 1 0 13 8 1 0 28 16 1 0 38 31 1 0 49 42 1 0 77 61 1 0 28 11 1 0 73 68 1 0 25 17 1 0 1 82 1 0 1 83 1 0 1 84 1 0 3 85 1 0 4 86 1 0 4 87 1 0 5 88 1 0 5 89 1 0 7 90 1 0 7 91 1 0 7 92 1 0 8 93 1 1 9 94 1 0 9 95 1 0 10 96 1 0 10 97 1 0 12 98 1 0 12 99 1 0 12100 1 0 13101 1 6 14102 1 6 15103 1 0 15104 1 0 16105 1 1 18106 1 0 18107 1 0 18108 1 0 19109 1 0 19110 1 0 20111 1 0 20112 1 0 21113 1 1 23114 1 0 23115 1 0 23116 1 0 24117 1 0 24118 1 0 24119 1 0 25120 1 1 26121 1 0 26122 1 0 27123 1 0 27124 1 0 29125 1 0 29126 1 0 29127 1 0 31128 1 1 32129 1 6 33130 1 1 34131 1 1 35132 1 1 36133 1 0 36134 1 0 37135 1 0 39136 1 0 40137 1 0 42138 1 6 43139 1 1 44140 1 1 45141 1 6 46142 1 1 47143 1 0 47144 1 0 48145 1 0 53146 1 0 53147 1 0 56148 1 0 57149 1 0 58150 1 0 59151 1 0 61152 1 1 62153 1 1 63154 1 1 64155 1 6 65156 1 1 66157 1 0 66158 1 0 68159 1 6 69160 1 6 70161 1 6 71162 1 6 72163 1 0 72164 1 0 74165 1 0 75166 1 0 76167 1 0 78168 1 0 79169 1 0 80170 1 0 81171 1 0 81172 1 0 81173 1 0 M END

Standard InCHIKey	YWMMUFIKXYPKRA-ODYFUNJHSA-N
Standard InCHI	InChI=1S/C56H92O25/c1-24(2)10-9-14-56(8,81-50-44(71)40(67)39(66)30(77-50)23-74-48-43(70)37(64)27(60)22-73-48)25-11-16-55(7)36(25)26(59)18-32-53(5)15-13-33(52(3,4)31(53)12-17-54(32,55)6)78-51-47(41(68)38(65)28(20-57)75-51)80-49-45(72)42(69)46(29(21-58)76-49)79-35(63)19-34(61)62/h10,25-33,36-51,57-60,64-72H,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-,53-,54+,55+,56-/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](CO)O1)OC(=O)CC(=O)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](CO2)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 NPC488293 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	21075
0.1-0.2	24595
0.2-0.3	3094
0.3-0.4	795
0.4-0.5	260
0.5-0.6	19
0.6-0.7	7
0.7-0.8	0
0.8-0.85	3
0.85-0.9	1
0.9-0.95	1
0.95-1	0

Similarity Score	Similarity Level	Natural Product ID
0.9266	High Similarity	NPC488291
0.8796	High Similarity	NPC488292
0.8214	Intermediate Similarity	NPC488294
0.8125	Intermediate Similarity	NPC146868
0.8108	Intermediate Similarity	NPC241381
0.7963	Intermediate Similarity	NPC14946
0.7963	Intermediate Similarity	NPC63368
0.7636	Intermediate Similarity	NPC159005
0.7364	Intermediate Similarity	NPC220427
0.7339	Intermediate Similarity	NPC208650
0.6983	Remote Similarity	NPC135369
0.6957	Remote Similarity	NPC246124
0.6838	Remote Similarity	NPC180183
0.6759	Remote Similarity	NPC208477
0.6545	Remote Similarity	NPC69737
0.6016	Remote Similarity	NPC6931
0.6	Remote Similarity	NPC269627
0.5917	Remote Similarity	NPC65167
0.5872	Remote Similarity	NPC31907
0.5859	Remote Similarity	NPC146652
0.5833	Remote Similarity	NPC472988
0.5833	Remote Similarity	NPC38217
0.5826	Remote Similarity	NPC181467
0.5678	Remote Similarity	NPC194842
0.5537	Remote Similarity	NPC234160
0.5484	Remote Similarity	NPC160816
0.5431	Remote Similarity	NPC312553
0.5323	Remote Similarity	NPC476360
0.5323	Remote Similarity	NPC476361
0.5312	Remote Similarity	NPC472718
0.5299	Remote Similarity	NPC8039
0.5299	Remote Similarity	NPC120123
0.525	Remote Similarity	NPC131479
0.5172	Remote Similarity	NPC157659
0.5041	Remote Similarity	NPC127801
0.5041	Remote Similarity	NPC152584

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC488293 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.5 or Top200).

range	Tanimoto Coefficient
0-0.1	6654
0.1-0.2	2443
0.2-0.3	50
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