NPASS Compound

Natural Product: NPC607265

Natural Product ID	NPC607265
Common Name ? The InCHIKey will be temporarily assigned as the "Common Name" if no IUPAC name or alternative short name is available.	OAVAUZCEOWCYCC-QEOGCQCLSA-N
IUPAC Name	n.a.
Synonyms
Synthetic Gene Cluster	n.a.
ChEMBL Identifier	CHEMBL3109480
PubChem CID	n.a.
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 157166 0 0 0 0 0 0 0 0999 V2000 11.6071 3.9334 0.1711 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5529 3.7543 1.6460 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5129 4.5633 2.4447 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7303 2.9477 2.2471 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7156 2.0760 1.5598 C 0 0 1 0 0 0 0 0 0 0 0 0 10.4012 0.9698 0.8093 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3797 0.2110 0.0286 C 0 0 2 0 0 0 0 0 0 0 0 0 10.0410 -1.1110 -0.3727 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1113 0.8839 -1.1781 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1245 -0.0859 0.7575 C 0 0 2 0 0 0 0 0 0 0 0 0 6.9346 0.0404 -0.1111 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3825 -1.1803 -0.7240 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2091 -0.6623 -1.5887 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1622 -0.2240 -0.6350 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7641 -0.1194 -1.2162 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7294 0.8179 -2.3566 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3975 -1.4951 -1.7439 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9889 -1.6254 -2.1791 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0264 -1.2064 -1.1477 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2846 -1.0064 -1.7212 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2012 -1.9393 -1.4041 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4320 -2.7243 -2.5706 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7110 -1.8748 -3.6176 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4691 -0.6345 -3.2882 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6905 0.5148 -3.1928 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2976 -0.8330 -2.0373 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.9415 0.3856 -1.7216 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2849 0.3715 -1.9272 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.6359 1.0924 -3.1077 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.8329 0.5323 -3.5144 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.2389 0.9859 -4.8999 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2763 0.6339 -5.8500 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.9138 0.8831 -2.5567 C 0 0 1 0 0 0 0 0 0 0 0 0 -10.0635 0.1565 -2.9157 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.5904 0.6205 -1.0987 C 0 0 2 0 0 0 0 0 0 0 0 0 -9.3257 1.5727 -0.3808 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1183 0.8557 -0.7940 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.7340 0.2747 0.3820 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3677 1.1583 1.3619 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.9839 1.1437 1.6508 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7393 1.7555 2.8764 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7015 2.8467 3.2271 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.6778 3.9353 2.3848 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0805 2.2441 3.4004 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.4080 1.9995 4.7143 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1352 0.9137 2.6266 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.4678 0.6641 2.3599 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5625 -1.4551 -0.9112 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.2612 -2.6489 -0.5589 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6168 -2.7055 0.7723 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.7939 -3.6562 1.3541 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3436 -4.8110 1.7900 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.7499 -4.8060 3.2469 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4412 -5.3608 0.8988 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.8768 -5.5461 -0.3839 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5432 -4.3445 0.7282 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.5107 -4.5813 1.7344 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0744 -2.9393 0.8699 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.6312 -2.3334 2.0238 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3838 -0.0947 -0.2790 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3180 1.1770 -0.7223 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2581 -0.3617 1.1102 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8296 0.1166 -0.0813 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1543 1.4191 0.6594 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5442 1.1636 1.2633 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5925 0.9319 0.2027 C 0 0 2 0 0 0 0 0 0 0 0 0 4.8295 2.2192 -0.5515 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8757 0.5865 0.8527 C 0 0 1 0 0 0 0 0 0 0 0 0 5.8387 -0.1761 2.1278 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0554 0.1177 2.7900 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8205 0.8633 1.8945 C 0 0 2 0 0 0 0 0 0 0 0 0 6.7184 1.7815 1.3209 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8452 1.5070 2.4507 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6351 3.7467 -0.3235 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8367 5.0110 -0.0918 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4588 3.3733 -0.2814 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4514 5.6254 2.0784 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2886 4.6028 3.5169 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5617 4.2534 2.2680 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7557 2.8764 3.3447 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2341 2.7379 0.7929 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0428 0.3367 1.4562 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1011 1.4317 0.0503 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1416 -1.0598 -0.2786 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7052 -1.9271 0.3110 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8012 -1.3866 -1.3985 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1239 0.2619 -1.9535 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1431 -1.1577 1.1211 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1118 0.8203 -0.8860 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1042 -1.7548 -1.3374 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9775 -1.8460 0.0461 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6547 0.1430 -2.2031 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9705 -1.4860 -2.2414 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0654 -1.0824 0.1053 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2586 0.3865 -3.2930 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7924 0.9954 -2.6904 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2692 1.7864 -2.2215 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0321 -1.7947 -2.6001 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6048 -2.2250 -0.9378 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8424 -2.7079 -2.4661 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8445 -1.0656 -3.1223 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1666 -2.1435 -0.5215 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8543 -2.7077 -0.6703 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7436 -1.5518 -4.0841 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2649 -2.4162 -4.4307 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2163 -0.3964 -4.1094 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4998 0.8488 -4.0920 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1423 -1.5057 -2.3505 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5981 -0.6759 -2.1996 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7180 -0.5753 -3.5533 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4230 2.0684 -4.9322 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1582 0.4278 -5.1721 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4142 -0.2594 -6.2115 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1889 1.9660 -2.6602 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9522 -0.7950 -2.6141 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9038 -0.4171 -0.8792 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1115 2.4521 -0.8072 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0067 1.9762 -0.7257 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5406 2.2322 1.0521 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6697 1.0455 3.7173 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7313 2.2330 2.7939 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4088 3.2270 4.2361 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5370 4.4254 2.4749 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8197 2.9092 2.9366 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7999 2.8125 5.1317 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6756 0.1067 3.2448 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9421 0.4553 3.2138 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4564 -0.8130 -0.0185 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3552 -1.7032 1.2277 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5269 -5.5955 1.7194 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5462 -3.8080 3.7331 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1570 -5.5242 3.8693 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8197 -5.1106 3.3852 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7898 -6.3229 1.2708 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0856 -6.1314 -0.3606 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0770 -4.4780 -0.2391 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3689 -4.8757 1.3746 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5817 -2.3706 0.0283 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4657 -2.7533 2.3036 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0354 1.5450 -1.7032 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4176 0.9407 -0.6663 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1150 2.0075 0.0170 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3450 0.5638 1.6940 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1922 -0.9261 1.0019 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4502 -1.0212 1.6517 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1397 -0.6723 0.6854 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4751 1.4443 1.5428 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1013 2.2933 0.0344 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3881 0.1575 1.7593 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8043 1.9246 1.9964 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3096 2.9127 0.2048 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9442 2.7573 -0.8687 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5626 2.0819 -1.3409 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0928 0.3344 2.8065 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6804 -1.2514 2.0386 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2059 2.2907 0.4789 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2381 2.3871 2.0709 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 2 3 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 7 9 1 6 7 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 6 15 17 1 0 17 18 1 0 18 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 24 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 30 33 1 0 33 34 1 0 33 35 1 0 35 36 1 0 35 37 1 0 37 38 1 0 38 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 42 43 1 0 42 44 1 0 44 45 1 0 44 46 1 0 46 47 1 0 26 48 1 0 48 49 1 0 49 50 1 0 50 51 1 0 51 52 1 0 52 53 1 0 52 54 1 0 54 55 1 0 54 56 1 0 56 57 1 0 56 58 1 0 58 59 1 0 19 60 1 0 60 61 1 0 60 62 1 0 60 63 1 0 63 64 1 0 64 65 1 0 65 66 1 0 66 67 1 6 66 68 1 0 68 69 1 1 69 70 1 0 71 70 1 1 71 72 1 0 71 73 1 0 73 5 1 0 71 10 1 0 68 11 1 0 66 14 1 0 72 68 1 0 63 15 1 0 48 21 1 0 58 50 1 0 37 28 1 0 46 39 1 0 1 74 1 0 1 75 1 0 1 76 1 0 3 77 1 0 3 78 1 0 3 79 1 0 4 80 1 0 5 81 1 6 6 82 1 0 6 83 1 0 8 84 1 0 8 85 1 0 8 86 1 0 9 87 1 0 10 88 1 1 11 89 1 6 12 90 1 0 12 91 1 0 13 92 1 0 13 93 1 0 14 94 1 1 16 95 1 0 16 96 1 0 16 97 1 0 17 98 1 0 17 99 1 0 18100 1 0 18101 1 0 19102 1 1 21103 1 1 23104 1 0 23105 1 0 24106 1 6 25107 1 0 26108 1 6 28109 1 6 30110 1 6 31111 1 0 31112 1 0 32113 1 0 33114 1 1 34115 1 0 35116 1 1 36117 1 0 37118 1 1 39119 1 6 41120 1 0 41121 1 0 42122 1 1 43123 1 0 44124 1 6 45125 1 0 46126 1 1 47127 1 0 48128 1 1 50129 1 1 52130 1 1 53131 1 0 53132 1 0 53133 1 0 54134 1 1 55135 1 0 56136 1 6 57137 1 0 58138 1 6 59139 1 0 61140 1 0 61141 1 0 61142 1 0 62143 1 0 62144 1 0 62145 1 0 63146 1 1 64147 1 0 64148 1 0 65149 1 0 65150 1 0 67151 1 0 67152 1 0 67153 1 0 69154 1 0 69155 1 0 72156 1 0 72157 1 0 M END

Standard InCHIKey	OAVAUZCEOWCYCC-QEOGCQCLSA-N
Standard InCHI	InChI=1S/C52H84O21/c1-22(2)15-24-16-50(8,63)42-25-9-10-30-48(6)13-12-31(47(4,5)29(48)11-14-49(30,7)51(25)20-52(42,73-24)66-21-51)69-45-41(72-44-38(62)35(59)32(56)23(3)67-44)39(27(55)19-65-45)70-46-40(36(60)34(58)28(17-53)68-46)71-43-37(61)33(57)26(54)18-64-43/h15,23-46,53-63H,9-14,16-21H2,1-8H3/t23-,24-,25+,26+,27-,28+,29-,30+,31-,32-,33-,34+,35+,36-,37+,38+,39-,40+,41+,42-,43-,44-,45-,46-,48-,49+,50-,51-,52-/m0/s1
SMILES	CC(C)=C[C@H]1C[C@](C)(O)[C@@H]2[C@H]3CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@@]34CO[C@@]2(C4)O1

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
NPO5986	Ziziphus jujuba	Species	Rhamnaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[27617953]
NPO5986	Ziziphus jujuba	Species	Rhamnaceae	Eukaryota	Roots	n.a.	n.a.	PMID[28257196]
NPO5986	Ziziphus jujuba	Species	Rhamnaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO50707	Zizyphus jujuba	Species	Rhamnaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO63279	Ziziphus jujuba var.spinosa	Genus	Rhamnaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO56441	Zizyphus lotus	Genus	Rhamnaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO5986	Ziziphus jujuba	Species	Rhamnaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO5986	Ziziphus jujuba	Species	Rhamnaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO5986	Ziziphus jujuba	Species	Rhamnaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO5986	Ziziphus jujuba	Species	Rhamnaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]

Note for Reference:
In addition to directly collecting NP source organism data from primary literature (where reference will provided as NCBI PMID or DOI links), NPASS also integrated them from below databases:
☉ UNPD: Universal Natural Products Database [PMID: 23638153].
☉ StreptomeDB: a database of streptomycetes natural products [PMID: 33051671].
☉ TM-MC: a database of medicinal materials and chemical compounds in Northeast Asian traditional medicine [PMID: 26156871].
☉ TCM@Taiwan: a Traditional Chinese Medicine database [PMID: 21253603].
☉ TCMID: a Traditional Chinese Medicine database [PMID: 29106634].
☉ TCMSP: The traditional Chinese medicine systems pharmacology database and analysis platform [PMID: 24735618].
☉ HerDing: a herb recommendation system to treat diseases using genes and chemicals [PMID: 26980517].
☉ MetaboLights: a metabolomics database [PMID: 27010336].
☉ FooDB: a database of constituents, chemistry and biology of food species [www.foodb.ca].

NP Quantity Composition/Concentration

Organism ID	Organism Name	Organism Material Preparation	Organism Part	NP Quantity (Standard)	NP Quantity (Minimum)	NP Quantity (Maximum)	Quantity Unit	Reference

Note for Reference:
In addition to directly collecting NP quantitative data from primary literature (where reference will provided as NCBI PMID or DOI links), NPASS also integrated NP quantitative records for specific NP domains (e.g., NPS from foods or herbs) from domain-specific databases. These databases include:
☉ DUKE: Dr. Duke's Phytochemical and Ethnobotanical Databases.
☉ PHENOL EXPLORER: is the first comprehensive database on polyphenol content in foods [PMID: 24103452], its homepage can be accessed at here.
☉ FooDB: a database of constituents, chemistry and biology of food species [www.foodb.ca].

Biological Activity

Activity Type	# Activity
Activity	77
IC50	2

Activity Type	# Activity
Cell line	78
Organism	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
NPT393	Cell line	HCT-116	Homo sapiens	Activity	n.a.	n.a.	n.a.	PMID[24547878]
NPT196	Cell line	AGS	Homo sapiens	Activity	n.a.	n.a.	n.a.	PMID[24547878]
NPT196	Cell line	AGS	Homo sapiens	Activity	=	15.78	%	PMID[24547878]
NPT393	Cell line	HCT-116	Homo sapiens	Activity	=	9.74	%	PMID[24547878]
NPT393	Cell line	HCT-116	Homo sapiens	Activity	=	1.67	%	PMID[24547878]
NPT196	Cell line	AGS	Homo sapiens	Activity	=	0.55	%	PMID[24547878]
NPT196	Cell line	AGS	Homo sapiens	Activity	=	7.05	%	PMID[24547878]
NPT196	Cell line	AGS	Homo sapiens	Activity	=	8.73	%	PMID[24547878]
NPT196	Cell line	AGS	Homo sapiens	IC50	=	107000.0	nM	PMID[24547878]
NPT196	Cell line	AGS	Homo sapiens	Activity	=	28.85	%	PMID[24547878]
NPT393	Cell line	HCT-116	Homo sapiens	Activity	=	0.5	%	PMID[24547878]
NPT393	Cell line	HCT-116	Homo sapiens	Activity	=	17.9	%	PMID[24547878]
NPT393	Cell line	HCT-116	Homo sapiens	Activity	=	3.05	%	PMID[24547878]
NPT393	Cell line	HCT-116	Homo sapiens	Activity	=	37.59	%	PMID[24547878]
NPT393	Cell line	HCT-116	Homo sapiens	Activity	=	60.0	%	PMID[24547878]
NPT196	Cell line	AGS	Homo sapiens	Activity	=	8.29	%	PMID[24547878]
NPT196	Cell line	AGS	Homo sapiens	Activity	=	39.55	%	PMID[24547878]
NPT393	Cell line	HCT-116	Homo sapiens	IC50	=	114000.0	nM	PMID[24547878]
NPT393	Cell line	HCT-116	Homo sapiens	Activity	=	0.67	%	PMID[24547878]
NPT393	Cell line	HCT-116	Homo sapiens	Activity	=	6.65	%	PMID[24547878]
NPT196	Cell line	AGS	Homo sapiens	Activity	=	1.06	%	PMID[24547878]
NPT196	Cell line	AGS	Homo sapiens	Activity	=	49.65	%	PMID[24547878]
NPT393	Cell line	HCT-116	Homo sapiens	Activity	=	5.1	%	PMID[24547878]
NPT393	Cell line	HCT-116	Homo sapiens	Activity	=	43.39	%	PMID[24547878]
NPT196	Cell line	AGS	Homo sapiens	Activity	=	1.57	%	PMID[24547878]
NPT196	Cell line	AGS	Homo sapiens	Activity	=	27.43	%	PMID[24547878]
NPT393	Cell line	HCT-116	Homo sapiens	Activity	=	2.64	%	PMID[24547878]
NPT196	Cell line	AGS	Homo sapiens	Activity	=	16.41	%	PMID[24547878]
NPT196	Cell line	AGS	Homo sapiens	Activity	=	21.73	%	PMID[24547878]
NPT393	Cell line	HCT-116	Homo sapiens	Activity	=	2.53	%	PMID[24547878]
NPT196	Cell line	AGS	Homo sapiens	Activity	=	5.57	%	PMID[24547878]
NPT196	Cell line	AGS	Homo sapiens	Activity	=	10.81	%	PMID[24547878]
NPT196	Cell line	AGS	Homo sapiens	Activity	=	0.53	%	PMID[24547878]
NPT196	Cell line	AGS	Homo sapiens	Activity	=	12.12	%	PMID[24547878]
NPT196	Cell line	AGS	Homo sapiens	Activity	=	12.44	%	PMID[24547878]
NPT196	Cell line	AGS	Homo sapiens	Activity	=	5.24	%	PMID[24547878]

In vivo activity

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT32	Organism	Mus musculus	Mus musculus	Activity	n.a.	n.a.	n.a.	PMID[24547878]

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 NPC607265 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	25541
0.1-0.2	21026
0.2-0.3	2203
0.3-0.4	870
0.4-0.5	205
0.5-0.6	7
0.6-0.7	3
0.7-0.8	0
0.8-0.85	1
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Natural Product ID
0.8155	Intermediate Similarity	NPC100048
0.789	Intermediate Similarity	NPC10366
0.7049	Intermediate Similarity	NPC481397
0.6935	Remote Similarity	NPC269668
0.6746	Remote Similarity	NPC479189
0.6328	Remote Similarity	NPC481398
0.5794	Remote Similarity	NPC476691
0.5234	Remote Similarity	NPC36831
0.5231	Remote Similarity	NPC268184
0.5214	Remote Similarity	NPC194842
0.5191	Remote Similarity	NPC476692
0.5048	Remote Similarity	NPC607653
0.5041	Remote Similarity	NPC263756

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC607265 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.5 or Top200).

range	Tanimoto Coefficient
0-0.1	7833
0.1-0.2	1272
0.2-0.3	40
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