NPASS Compound

Natural Product: NPC153508

Natural Product ID	NPC153508
Common Name ? The InCHIKey will be temporarily assigned as the "Common Name" if no IUPAC name or alternative short name is available.	HQKOKDBCUSEPCE-FDPJPJEPSA-N
IUPAC Name	n.a.
Synonyms
Synthetic Gene Cluster	n.a.
ChEMBL Identifier	n.a.
PubChem CID	54608266
Chemical Classification	CHEMONTID:0000000 [Organic compounds] [CHEMONTID:0000012] Lipids and lipid-like molecules [CHEMONTID:0000175] Glycerolipids [CHEMONTID:0003815] Triradylcglycerols [CHEMONTID:0001135] Triacylglycerols

The Chemical Classification was calculated by Classyfire, a software for chemical taxonomy calculation. Reference: DOI:10.1186/s13321-016-0174-y.

Chemical Representations

RDKit 2D 165165 0 0 0 0 0 0 0 0999 V2000 -26.8779 -13.5538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -25.5788 -12.8038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -24.2798 -12.0538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -22.9808 -11.3038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -21.6817 -10.5538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -20.3827 -9.8038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -19.0836 -9.0538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.7846 -8.3038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.4856 -7.5538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.1865 -6.8038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.8875 -6.0538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.5885 -5.3038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2894 -4.5538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9904 -3.8038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6913 -3.0538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3923 -2.3038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0933 -1.5538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7942 -0.8038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4952 -0.0538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1962 0.6962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8971 1.4462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4019 2.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7010 1.4462 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4019 3.6962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7010 4.4462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2500 6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 7.7942 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2500 9.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7500 9.0933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 10.3923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 11.6913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 12.9904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 14.2894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 15.5885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2500 16.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 18.1865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7500 19.4856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5000 20.7846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2500 22.0836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0000 23.3827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7500 24.6817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5000 25.9808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2500 27.2798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0000 28.5788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7500 29.8779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5000 31.1769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2500 32.4760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.0000 33.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.7500 35.0740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.5000 36.3731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7500 3.8971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2500 3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6345 4.8030 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2500 3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5000 5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2500 6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7500 6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5000 5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7500 3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0000 5.1962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.7500 3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5000 7.7942 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -27.6279 -12.2548 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -26.1279 -14.8529 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -28.1769 -14.3038 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -24.8288 -14.1029 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -26.3288 -11.5048 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -25.0298 -10.7548 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -23.5298 -13.3529 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -22.2308 -12.6029 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -23.7308 -10.0048 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -22.4317 -9.2548 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -20.9317 -11.8529 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -19.6327 -11.1029 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -21.1327 -8.5048 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -19.8336 -7.7548 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -18.3336 -10.3529 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -17.0346 -9.6029 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -18.5346 -7.0048 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -17.2356 -6.2548 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.7356 -8.8529 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.4365 -8.1029 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.9365 -5.5048 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.6375 -4.7548 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.1375 -7.3529 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.8385 -6.6029 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.3385 -4.0048 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.0394 -3.2548 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5394 -5.8529 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2404 -5.1029 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7404 -2.5048 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4413 -1.7548 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9413 -4.3529 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6423 -3.6029 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1423 -1.0048 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8433 -0.2548 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3433 -2.8529 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0442 -2.1029 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5442 0.4952 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7452 -1.3529 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2452 1.2452 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4462 -0.6029 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9462 1.9952 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1471 0.1471 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6471 2.7452 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1679 5.1535 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4510 3.1471 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2990 5.9462 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4347 6.1491 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5490 7.2452 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7990 11.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2010 9.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5490 10.9413 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 12.4413 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2990 13.7404 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2990 12.2404 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 13.5394 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5490 15.0394 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2010 16.3385 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7990 14.8385 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5490 16.1375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9510 17.6375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7010 18.9365 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2990 17.4365 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0490 18.7356 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4510 20.2356 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2010 21.5346 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7990 20.0346 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5490 21.3336 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9510 22.8336 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7010 24.1327 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2990 22.6327 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0490 23.9317 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4510 25.4317 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2010 26.7308 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7990 25.2308 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5490 26.5298 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9510 28.0298 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7010 29.3288 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2990 27.8288 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0490 29.1279 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4510 30.6279 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2010 31.9269 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.7990 30.4269 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.5490 31.7260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9510 33.2260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7010 34.5250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.2990 33.0250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.0490 34.3240 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4510 35.8240 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.2010 37.1231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.7990 35.6231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.2500 37.6721 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2500 1.2990 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2500 1.2990 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5232 5.3161 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5000 7.7942 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5000 2.5981 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0490 4.6471 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4510 3.1471 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5000 2.5981 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0000 7.7942 0.0000 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 7 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 0 20 21 1 0 21 22 1 0 22 23 2 0 22 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 2 0 29 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 37 38 1 0 38 39 1 0 39 40 1 0 40 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 1 0 50 51 1 0 26 52 1 0 52 53 1 0 53 54 2 0 53 55 1 0 55 56 2 0 56 57 1 0 57 58 2 0 58 59 1 0 59 60 2 0 60 61 1 0 61 62 2 0 61 63 1 0 63 64 1 0 60 65 1 0 62 57 1 0 1 66 1 0 1 67 1 0 1 68 1 0 2 69 1 0 2 70 1 0 3 71 1 0 3 72 1 0 4 73 1 0 4 74 1 0 5 75 1 0 5 76 1 0 6 77 1 0 6 78 1 0 7 79 1 0 7 80 1 0 8 81 1 0 8 82 1 0 9 83 1 0 9 84 1 0 10 85 1 0 10 86 1 0 11 87 1 0 11 88 1 0 12 89 1 0 12 90 1 0 13 91 1 0 13 92 1 0 14 93 1 0 14 94 1 0 15 95 1 0 15 96 1 0 16 97 1 0 16 98 1 0 17 99 1 0 17100 1 0 18101 1 0 18102 1 0 19103 1 0 19104 1 0 20105 1 0 20106 1 0 21107 1 0 21108 1 0 25109 1 0 25110 1 0 26111 1 0 27112 1 0 27113 1 0 31114 1 0 31115 1 0 32116 1 0 32117 1 0 33118 1 0 33119 1 0 34120 1 0 34121 1 0 35122 1 0 35123 1 0 36124 1 0 36125 1 0 37126 1 0 37127 1 0 38128 1 0 38129 1 0 39130 1 0 39131 1 0 40132 1 0 40133 1 0 41134 1 0 41135 1 0 42136 1 0 42137 1 0 43138 1 0 43139 1 0 44140 1 0 44141 1 0 45142 1 0 45143 1 0 46144 1 0 46145 1 0 47146 1 0 47147 1 0 48148 1 0 48149 1 0 49150 1 0 49151 1 0 50152 1 0 50153 1 0 51154 1 0 51155 1 0 51156 1 0 55157 1 0 56158 1 0 58159 1 0 59160 1 0 62161 1 0 64162 1 0 64163 1 0 64164 1 0 65165 1 0 M END

Standard InCHIKey	HQKOKDBCUSEPCE-FDPJPJEPSA-N
Standard InCHI	InChI=1S/C57H100O8/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-55(59)63-49-52(65-57(61)47-45-51-44-46-53(58)54(48-51)62-3)50-64-56(60)43-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h44-48,52,58H,4-43,49-50H2,1-3H3/b47-45-
SMILES	CCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCCCCCC)OC(=O)/C=Cc1ccc(c(c1)OC)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
NPO14558	Aquilaria sinensis	Species	Thymelaeaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[27128895]
NPO14558	Aquilaria sinensis	Species	Thymelaeaceae	Eukaryota	Resinous Wood	n.a.	n.a.	PMID[29227647]
NPO14558	Aquilaria sinensis	Species	Thymelaeaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[38792158]
NPO14558	Aquilaria sinensis	Species	Thymelaeaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO14558	Aquilaria sinensis	Species	Thymelaeaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO14558	Aquilaria sinensis	Species	Thymelaeaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO14558	Aquilaria sinensis	Species	Thymelaeaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO14558	Aquilaria sinensis	Species	Thymelaeaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO14558	Aquilaria sinensis	Species	Thymelaeaceae	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 NPC153508 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	7822
0.1-0.2	34400
0.2-0.3	6636
0.3-0.4	832
0.4-0.5	145
0.5-0.6	18
0.6-0.7	5
0.7-0.8	0
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	1

Similarity Score	Similarity Level	Natural Product ID
1.0	High Similarity	NPC475468
0.6613	Remote Similarity	NPC60517
0.6613	Remote Similarity	NPC146886
0.6613	Remote Similarity	NPC20443
0.6207	Remote Similarity	NPC202474
0.6129	Remote Similarity	NPC83062
0.5968	Remote Similarity	NPC204466
0.5968	Remote Similarity	NPC70752
0.5942	Remote Similarity	NPC471110
0.5789	Remote Similarity	NPC107588
0.5789	Remote Similarity	NPC137537
0.5738	Remote Similarity	NPC246704
0.5672	Remote Similarity	NPC482462
0.5584	Remote Similarity	NPC484274
0.5507	Remote Similarity	NPC482043
0.5469	Remote Similarity	NPC110313
0.5467	Remote Similarity	NPC158900
0.5385	Remote Similarity	NPC15621
0.5294	Remote Similarity	NPC110699
0.5294	Remote Similarity	NPC106055
0.5224	Remote Similarity	NPC213552
0.5224	Remote Similarity	NPC120225
0.5147	Remote Similarity	NPC135127
0.5077	Remote Similarity	NPC289459

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC153508 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.5 or Top200).

range	Tanimoto Coefficient
0-0.1	2590
0.1-0.2	6160
0.2-0.3	379
0.3-0.4	18
0.4-0.5	3
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