NPASS Compound

Natural Product: NPC481078

Natural Product ID	NPC481078
Common Name ? The InCHIKey will be temporarily assigned as the "Common Name" if no IUPAC name or alternative short name is available.	JJSJZGSCSPQRQH-SZQCEGTBSA-N
IUPAC Name	n.a.
Synonyms
Synthetic Gene Cluster	n.a.
ChEMBL Identifier	n.a.
PubChem CID	46888051
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 156164 0 0 0 0 0 0 0 0999 V2000 7.4546 1.5703 -3.8015 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0762 0.9378 -2.4468 C 0 0 1 0 0 0 0 0 0 0 0 0 8.3339 0.5830 -1.7536 C 0 0 1 0 0 0 0 0 0 0 0 0 8.7124 1.3973 -0.5454 C 0 0 2 0 0 0 0 0 0 0 0 0 7.4785 2.0328 0.0973 C 0 0 2 0 0 0 0 0 0 0 0 0 6.1981 1.3983 -0.4368 C 0 0 1 0 0 0 0 0 0 0 0 0 6.1557 1.7067 -1.7938 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1320 0.0458 -0.3480 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1013 -0.4784 0.4344 C 0 0 2 0 0 0 0 0 0 0 0 0 5.6704 -1.6185 1.1815 C 0 0 2 0 0 0 0 0 0 0 0 0 5.8287 -2.8884 0.4182 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1509 -2.9700 -0.8888 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8571 -1.7479 -1.4797 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0774 -1.0434 -0.5671 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2579 -1.9228 0.0824 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9346 -1.5960 0.0961 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1968 -2.4954 -0.8887 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2935 -2.2341 -0.8301 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8880 -2.5007 0.5282 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8536 -3.9645 0.7484 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1120 -1.6709 1.5160 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6483 -1.8688 2.9154 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0205 -1.2228 2.9230 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9649 -1.8505 1.8773 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3138 -3.1953 2.4535 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2785 -1.9052 0.5451 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1994 -2.3463 -0.5258 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1288 -1.1655 -0.7274 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4999 -0.5508 0.3660 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4079 0.6180 0.2563 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.6958 1.0554 -1.1529 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3523 2.4371 -0.9685 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3151 3.4215 -0.4462 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8080 2.9344 -2.3203 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5040 2.4200 -0.0313 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4027 1.5702 1.1765 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6860 0.2305 0.9201 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.5487 -0.4584 2.2259 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4129 -1.4251 2.3853 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1227 -0.9125 1.7646 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.8664 0.4141 2.4951 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5542 -0.5711 0.0265 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5485 -1.8530 0.0617 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.4287 -0.0166 -0.8928 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.2461 -0.8134 -1.7375 C 0 0 1 0 0 0 0 0 0 0 0 0 -10.6711 -0.6248 -1.3496 C 0 0 1 0 0 0 0 0 0 0 0 0 -11.2277 0.7153 -1.6804 C 0 0 2 0 0 0 0 0 0 0 0 0 -10.5465 1.3493 -2.8734 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.8574 0.2844 -3.7137 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.2549 0.9300 -4.9422 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2026 1.7512 -5.5862 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.0060 -0.5205 -3.0286 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.5333 1.9233 -3.6723 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.0602 1.5581 -0.5858 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.4678 -1.6089 -1.9809 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3604 -1.6871 1.4634 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9882 -2.8577 2.1812 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8459 -0.4230 2.1940 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4313 -3.9460 1.2334 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9908 -1.7707 2.3867 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4326 3.4034 -0.1350 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7812 2.1349 -0.6149 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9148 2.2957 -0.0396 C 0 0 1 0 0 0 0 0 0 0 0 0 12.1566 1.9239 -0.8485 C 0 0 1 0 0 0 0 0 0 0 0 0 13.2761 2.9120 -0.6798 C 0 0 2 0 0 0 0 0 0 0 0 0 13.5480 3.2083 0.7897 C 0 0 1 0 0 0 0 0 0 0 0 0 12.2244 3.3956 1.5154 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1909 3.5086 0.5857 O 0 0 0 0 0 0 0 0 0 0 0 0 14.3668 2.2555 1.3695 O 0 0 0 0 0 0 0 0 0 0 0 0 13.0374 4.1221 -1.3344 O 0 0 0 0 0 0 0 0 0 0 0 0 12.6742 0.6695 -0.4434 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3026 -0.8026 -1.4966 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8852 2.5647 -3.6857 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1540 0.8801 -4.3232 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5640 1.6742 -4.4538 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4950 0.0215 -2.7806 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2343 0.6498 -2.4598 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9632 0.6071 0.2455 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4355 1.9123 1.1925 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3473 1.8894 0.0748 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5440 0.2821 0.9732 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7134 -1.2847 1.5068 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9270 -3.0821 0.2299 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7666 -3.5268 -1.6567 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1946 -3.5333 -0.8258 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5211 -0.1883 -1.0290 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8434 -0.5602 -0.3513 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5263 -2.1727 -1.8962 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4853 -3.5479 -0.7752 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7419 -2.8710 -1.6230 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4768 -1.2013 -1.1344 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6815 -4.4064 0.1228 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9687 -4.3371 1.7565 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0635 -4.4572 0.3382 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3971 -0.6006 1.2621 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0215 -1.2906 3.6049 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6484 -2.9115 3.2507 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8296 -0.1524 2.7157 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4671 -1.4437 3.9057 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3769 -4.0159 1.7483 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2784 -3.2075 3.0299 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5917 -3.5220 3.2635 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0595 -0.8003 0.3227 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8726 -3.1827 -0.2441 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7554 -2.5931 -1.4836 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4635 -0.8486 -1.6930 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9423 1.5274 0.7330 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4015 0.4411 -1.7109 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7570 1.2594 -1.7235 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5388 4.4111 -0.8941 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3397 3.5417 0.6497 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3351 3.0976 -0.8400 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1089 3.7299 -2.7088 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8365 3.3875 -2.2271 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8295 2.0807 -3.0079 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4364 2.2830 -0.6285 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6075 3.4867 0.3441 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4142 1.2862 1.5372 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8528 2.0854 1.9629 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6574 0.2666 3.0693 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4864 -1.0938 2.3485 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2223 -1.4897 3.4770 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7194 -2.3725 1.9070 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2147 1.0932 1.9411 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8517 0.9313 2.5949 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5781 0.2242 3.5525 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9700 -1.8967 -1.5441 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7515 -0.8726 -0.2649 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.3216 0.6688 -1.8886 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8632 2.1672 -2.5709 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6770 -0.3886 -4.1183 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9920 0.1593 -5.7131 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3795 1.5652 -4.7312 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8630 2.6886 -5.6846 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.4356 1.8735 -3.2970 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4167 1.1825 0.2482 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.3242 -1.6131 -1.4574 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8085 -3.2754 1.5654 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4488 -2.5375 3.1379 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2566 -3.6440 2.4404 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5561 -0.6572 2.9919 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2527 0.3264 1.4577 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9851 0.1061 2.6579 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9010 -3.9716 2.1064 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3669 -1.2651 3.1294 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1409 3.9376 0.6410 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9797 1.5506 0.8292 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9073 1.8900 -1.9423 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2354 2.5385 -1.0905 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0729 4.1776 0.8312 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2118 4.3001 2.1476 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0807 2.5199 2.1712 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9522 1.8717 0.6599 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8103 4.4519 -1.8392 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7001 0.6747 0.5671 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2149 -1.0352 -1.1419 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 1 37 42 1 6 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 47 54 1 0 46 55 1 0 21 56 1 0 56 57 1 0 56 58 1 0 11 59 1 0 10 60 1 0 5 61 1 0 4 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 66 69 1 0 65 70 1 0 64 71 1 0 3 72 1 0 7 2 1 0 14 9 1 0 56 16 1 0 68 63 1 0 26 19 1 0 40 29 1 0 52 45 1 0 40 24 1 0 37 30 1 0 1 73 1 0 1 74 1 0 1 75 1 0 2 76 1 6 3 77 1 6 4 78 1 1 5 79 1 1 6 80 1 1 9 81 1 1 10 82 1 1 11 83 1 6 12 84 1 0 12 85 1 0 14 86 1 6 16 87 1 6 17 88 1 0 17 89 1 0 18 90 1 0 18 91 1 0 20 92 1 0 20 93 1 0 20 94 1 0 21 95 1 6 22 96 1 0 22 97 1 0 23 98 1 0 23 99 1 0 25100 1 0 25101 1 0 25102 1 0 26103 1 6 27104 1 0 27105 1 0 28106 1 0 30107 1 1 31108 1 0 31109 1 0 33110 1 0 33111 1 0 33112 1 0 34113 1 0 34114 1 0 34115 1 0 35116 1 0 35117 1 0 36118 1 0 36119 1 0 38120 1 0 38121 1 0 39122 1 0 39123 1 0 41124 1 0 41125 1 0 41126 1 0 45127 1 6 46128 1 1 47129 1 6 48130 1 1 49131 1 6 50132 1 0 50133 1 0 51134 1 0 53135 1 0 54136 1 0 55137 1 0 57138 1 0 57139 1 0 57140 1 0 58141 1 0 58142 1 0 58143 1 0 59144 1 0 60145 1 0 61146 1 0 63147 1 1 64148 1 6 65149 1 6 66150 1 6 67151 1 0 67152 1 0 69153 1 0 70154 1 0 71155 1 0 72156 1 0 M END

Standard InCHIKey	JJSJZGSCSPQRQH-SZQCEGTBSA-N
Standard InCHI	InChI=1S/C52H84O20/c1-23-32(56)40(70-42-37(61)33(57)26(54)21-65-42)39(63)44(67-23)71-41-34(58)27(55)22-66-45(41)69-31-12-13-49(6)29(48(31,4)5)11-14-51(8)30(49)10-9-24-25-19-47(2,3)15-17-52(25,18-16-50(24,51)7)46(64)72-43-38(62)36(60)35(59)28(20-53)68-43/h9,23,25-45,53-63H,10-22H2,1-8H3/t23-,25+,26+,27-,28+,29-,30+,31-,32-,33-,34-,35+,36-,37+,38+,39+,40+,41+,42-,43-,44-,45-,49-,50+,51+,52-/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@@H](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)O)O)C1(C)C)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)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
NPO2435	Cephalaria scoparia	Species	Caprifoliaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[20384364]
NPO2435	Cephalaria scoparia	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

Activity Type	# Activity
MIC	8

Activity Type	# Activity
Organism	8

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
NPT1190	Organism	Salmonella enterica	Salmonella enterica	MIC	=	128.0	ug.mL-1	PMID[20384364]
NPT173	Organism	Klebsiella pneumoniae	Klebsiella pneumoniae	MIC	=	32.0	ug.mL-1	PMID[20384364]
NPT19	Organism	Escherichia coli	Escherichia coli	MIC	=	32.0	ug.mL-1	PMID[20384364]
NPT18	Organism	Pseudomonas aeruginosa	Pseudomonas aeruginosa	MIC	=	64.0	ug.mL-1	PMID[20384364]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	64.0	ug.mL-1	PMID[20384364]
NPT17	Organism	Staphylococcus epidermidis	Staphylococcus epidermidis	MIC	=	32.0	ug.mL-1	PMID[20384364]
NPT175	Organism	Enterococcus faecalis	Enterococcus faecalis	MIC	=	32.0	ug.mL-1	PMID[20384364]
NPT314	Organism	Bacillus cereus	Bacillus cereus	MIC	=	32.0	ug.mL-1	PMID[20384364]

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 NPC481078 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	24055
0.1-0.2	21774
0.2-0.3	2749
0.3-0.4	632
0.4-0.5	344
0.5-0.6	70
0.6-0.7	86
0.7-0.8	0
0.8-0.85	13
0.85-0.9	0
0.9-0.95	2
0.95-1	0

Similarity Score	Similarity Level	Natural Product ID
0.9406	High Similarity	NPC123199
0.902	High Similarity	NPC79643
0.8469	Intermediate Similarity	NPC112352
0.8364	Intermediate Similarity	NPC41061
0.8364	Intermediate Similarity	NPC227551
0.8214	Intermediate Similarity	NPC236638
0.8214	Intermediate Similarity	NPC294453
0.8214	Intermediate Similarity	NPC305981
0.8208	Intermediate Similarity	NPC475287
0.8182	Intermediate Similarity	NPC469946
0.8142	Intermediate Similarity	NPC261506
0.8142	Intermediate Similarity	NPC4328
0.8137	Intermediate Similarity	NPC475504
0.8053	Intermediate Similarity	NPC481081
0.8039	Intermediate Similarity	NPC63159
0.7931	Intermediate Similarity	NPC250247
0.7788	Intermediate Similarity	NPC297263
0.7768	Intermediate Similarity	NPC481080
0.7586	Intermediate Similarity	NPC202828
0.7586	Intermediate Similarity	NPC119592
0.757	Intermediate Similarity	NPC301449
0.757	Intermediate Similarity	NPC601290
0.7521	Intermediate Similarity	NPC298034
0.7521	Intermediate Similarity	NPC71065
0.75	Intermediate Similarity	NPC293330
0.75	Intermediate Similarity	NPC43550
0.75	Intermediate Similarity	NPC135904
0.7431	Intermediate Similarity	NPC31838
0.7407	Intermediate Similarity	NPC481079
0.7391	Intermediate Similarity	NPC57484
0.7353	Intermediate Similarity	NPC475516
0.7264	Intermediate Similarity	NPC480475
0.7238	Intermediate Similarity	NPC223301
0.7238	Intermediate Similarity	NPC171544
0.7232	Intermediate Similarity	NPC60557
0.7232	Intermediate Similarity	NPC67857
0.7179	Intermediate Similarity	NPC110633
0.7129	Intermediate Similarity	NPC90856
0.7117	Intermediate Similarity	NPC187290
0.7107	Intermediate Similarity	NPC220160
0.7103	Intermediate Similarity	NPC46665
0.7009	Intermediate Similarity	NPC160415
0.7	Intermediate Similarity	NPC104372
0.699	Remote Similarity	NPC48499
0.6944	Remote Similarity	NPC251768
0.6917	Remote Similarity	NPC65105
0.6887	Remote Similarity	NPC295371
0.6885	Remote Similarity	NPC70809
0.6864	Remote Similarity	NPC4749
0.686	Remote Similarity	NPC136768
0.6818	Remote Similarity	NPC222580
0.6786	Remote Similarity	NPC324875
0.6786	Remote Similarity	NPC292677
0.678	Remote Similarity	NPC488560
0.6759	Remote Similarity	NPC192791
0.6726	Remote Similarity	NPC295823
0.6726	Remote Similarity	NPC174720
0.6726	Remote Similarity	NPC480473
0.6726	Remote Similarity	NPC475467
0.6726	Remote Similarity	NPC480474
0.6696	Remote Similarity	NPC114484
0.6695	Remote Similarity	NPC475160
0.6695	Remote Similarity	NPC191827
0.6695	Remote Similarity	NPC473714
0.6667	Remote Similarity	NPC476068
0.6667	Remote Similarity	NPC481082
0.6667	Remote Similarity	NPC164419
0.6638	Remote Similarity	NPC76972
0.6638	Remote Similarity	NPC469782
0.6638	Remote Similarity	NPC204414
0.6636	Remote Similarity	NPC10607
0.6636	Remote Similarity	NPC159309
0.6636	Remote Similarity	NPC164389
0.6636	Remote Similarity	NPC86222
0.6635	Remote Similarity	NPC214484
0.6577	Remote Similarity	NPC475591
0.6577	Remote Similarity	NPC236870
0.656	Remote Similarity	NPC224381
0.6555	Remote Similarity	NPC283417
0.6555	Remote Similarity	NPC471550
0.6555	Remote Similarity	NPC200049
0.6532	Remote Similarity	NPC302543
0.6529	Remote Similarity	NPC21691
0.6522	Remote Similarity	NPC475486
0.6514	Remote Similarity	NPC263756
0.6514	Remote Similarity	NPC213674
0.6505	Remote Similarity	NPC128925
0.6481	Remote Similarity	NPC150400
0.6476	Remote Similarity	NPC204458
0.6471	Remote Similarity	NPC166422
0.6471	Remote Similarity	NPC219180
0.6446	Remote Similarity	NPC85154
0.6435	Remote Similarity	NPC80986
0.6422	Remote Similarity	NPC39211
0.6417	Remote Similarity	NPC470218
0.6396	Remote Similarity	NPC30735
0.6389	Remote Similarity	NPC235405
0.6379	Remote Similarity	NPC104137
0.6379	Remote Similarity	NPC26626
0.6364	Remote Similarity	NPC469778
0.6357	Remote Similarity	NPC480422
0.6333	Remote Similarity	NPC251263
0.633	Remote Similarity	NPC249848
0.633	Remote Similarity	NPC107966
0.6312	Remote Similarity	NPC469776
0.6294	Remote Similarity	NPC32723
0.629	Remote Similarity	NPC258617
0.6273	Remote Similarity	NPC157868
0.6262	Remote Similarity	NPC1046
0.6262	Remote Similarity	NPC78046
0.6261	Remote Similarity	NPC276093
0.625	Remote Similarity	NPC471384
0.625	Remote Similarity	NPC481323
0.625	Remote Similarity	NPC165204
0.621	Remote Similarity	NPC286457
0.6195	Remote Similarity	NPC473459
0.6186	Remote Similarity	NPC11242
0.6174	Remote Similarity	NPC295941
0.6164	Remote Similarity	NPC135334
0.6154	Remote Similarity	NPC241909
0.614	Remote Similarity	NPC235438
0.6139	Remote Similarity	NPC167383
0.6122	Remote Similarity	NPC481324
0.6106	Remote Similarity	NPC309714
0.6053	Remote Similarity	NPC40775
0.6036	Remote Similarity	NPC58448
0.6033	Remote Similarity	NPC123522
0.6019	Remote Similarity	NPC237503
0.6016	Remote Similarity	NPC100639
0.5984	Remote Similarity	NPC323341
0.5983	Remote Similarity	NPC281148
0.5965	Remote Similarity	NPC117714
0.5965	Remote Similarity	NPC30289
0.5963	Remote Similarity	NPC29069
0.5946	Remote Similarity	NPC139894
0.594	Remote Similarity	NPC33012
0.5929	Remote Similarity	NPC161674
0.5926	Remote Similarity	NPC475368
0.5917	Remote Similarity	NPC75287
0.5913	Remote Similarity	NPC488526
0.5909	Remote Similarity	NPC489209
0.5906	Remote Similarity	NPC470876
0.5897	Remote Similarity	NPC64715
0.5893	Remote Similarity	NPC127056
0.5888	Remote Similarity	NPC256798
0.5872	Remote Similarity	NPC189884
0.5872	Remote Similarity	NPC138334
0.5867	Remote Similarity	NPC469777
0.5865	Remote Similarity	NPC8524
0.5862	Remote Similarity	NPC68175
0.5862	Remote Similarity	NPC469775
0.5854	Remote Similarity	NPC475899
0.5854	Remote Similarity	NPC133818
0.585	Remote Similarity	NPC469774
0.5827	Remote Similarity	NPC472268
0.5821	Remote Similarity	NPC477464
0.582	Remote Similarity	NPC610204
0.5812	Remote Similarity	NPC609763
0.5806	Remote Similarity	NPC155410
0.5755	Remote Similarity	NPC297950
0.5752	Remote Similarity	NPC469772
0.5736	Remote Similarity	NPC161717
0.5733	Remote Similarity	NPC100925
0.5703	Remote Similarity	NPC473452
0.5703	Remote Similarity	NPC480418
0.5703	Remote Similarity	NPC13998
0.5702	Remote Similarity	NPC473884
0.5702	Remote Similarity	NPC207738
0.5702	Remote Similarity	NPC36831
0.5688	Remote Similarity	NPC209894
0.5677	Remote Similarity	NPC469773
0.5659	Remote Similarity	NPC475514
0.5652	Remote Similarity	NPC80843
0.5652	Remote Similarity	NPC489208
0.562	Remote Similarity	NPC187618
0.562	Remote Similarity	NPC69811
0.5615	Remote Similarity	NPC471385
0.5614	Remote Similarity	NPC473373
0.561	Remote Similarity	NPC185466
0.5603	Remote Similarity	NPC242840
0.5597	Remote Similarity	NPC102505
0.5597	Remote Similarity	NPC488514
0.5593	Remote Similarity	NPC258885
0.5591	Remote Similarity	NPC54636
0.5581	Remote Similarity	NPC265841
0.5574	Remote Similarity	NPC609281
0.5565	Remote Similarity	NPC488561
0.5565	Remote Similarity	NPC268184
0.5556	Remote Similarity	NPC480419
0.5541	Remote Similarity	NPC472269
0.5528	Remote Similarity	NPC815
0.5526	Remote Similarity	NPC56713
0.552	Remote Similarity	NPC192600
0.5495	Remote Similarity	NPC161434
0.5484	Remote Similarity	NPC288205
0.5484	Remote Similarity	NPC51465
0.5478	Remote Similarity	NPC173583
0.5476	Remote Similarity	NPC470911
0.5462	Remote Similarity	NPC148417

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC481078 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.5 or Top200).

range	Tanimoto Coefficient
0-0.1	7612
0.1-0.2	1485
0.2-0.3	49
0.3-0.4	4
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