NPASS Compound

Natural Product: NPC325443

Natural Product ID	NPC325443
Common Name ? The InCHIKey will be temporarily assigned as the "Common Name" if no IUPAC name or alternative short name is available.	YCZDXXPSFLIESY-MAOFJTBQSA-N
IUPAC Name	n.a.
Synonyms
Synthetic Gene Cluster	n.a.
ChEMBL Identifier	n.a.
PubChem CID	121232717
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 164163 0 0 0 0 0 0 0 0999 V2000 -10.3923 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0933 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7942 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4952 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8971 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8971 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4952 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0933 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3923 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6913 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6913 -6.1357 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.9904 -4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.2894 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5394 -6.5490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7894 -7.8481 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.5394 -9.1471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0394 -9.1471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.7894 -10.4462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0394 -11.7452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2894 -13.0442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5394 -14.3433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7894 -15.6423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0394 -16.9413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2894 -18.2404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5394 -19.5394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7894 -20.8385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0394 -22.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2894 -23.4365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5394 -24.7356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7894 -26.0346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0394 -27.3336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2894 -28.6327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7404 -26.5836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0394 -3.9510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7894 -2.6519 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.0394 -1.3529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5394 -1.3529 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7894 -0.0538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.5394 1.2452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.2894 2.5442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.0394 3.8433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.7894 5.1423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.5394 6.4413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.2894 7.7404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.0394 9.0394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.5394 9.0394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.2894 10.3385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0394 11.6375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.2894 12.9365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0394 14.2356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.7894 15.5346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.5394 16.8336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2894 18.1327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.0394 19.4317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.6913 6.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6423 7.2990 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1423 4.7010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3433 6.5490 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8433 3.9510 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5442 3.2010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0442 5.7990 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7452 5.0490 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 2.4510 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9462 1.7010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4462 4.2990 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1471 3.5490 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 0.9510 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 0.2010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8481 2.7990 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 -0.5490 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5490 2.0490 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2990 2.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 1.2990 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8481 -1.2990 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1471 -2.0490 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 0.5490 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 -0.2010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4462 -2.7990 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7452 -3.5490 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 -0.9510 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5442 -1.7010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0442 -4.2990 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3433 -5.0490 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8433 -2.4510 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6423 -5.7990 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1423 -3.2010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.5885 -6.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.8385 -7.2990 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6880 -6.3049 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0885 -11.1962 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4904 -9.6962 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7404 -10.9952 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3385 -12.4952 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5885 -13.7942 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9904 -12.2942 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2404 -13.5933 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8385 -15.0933 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0885 -16.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4904 -14.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7404 -16.1913 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3385 -17.6913 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5885 -18.9904 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9904 -17.4904 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2404 -18.7894 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8385 -20.2894 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0885 -21.5885 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4904 -20.0885 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7404 -21.3875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3385 -22.8875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5885 -24.1865 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9904 -22.6865 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2404 -23.9856 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8385 -25.4856 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0885 -26.7846 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0821 -25.5015 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3385 -28.0836 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5394 -29.9317 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5885 -29.3827 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4741 -28.2866 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4413 -25.8336 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2073 -27.2910 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0864 -25.7683 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.3385 -4.7010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7404 -3.2010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4904 0.6962 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.0885 -0.8038 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.8385 0.4952 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.2404 1.9952 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.9904 3.2942 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.5885 1.7942 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.3385 3.0933 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.7404 4.5933 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.4904 5.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.0885 4.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.8385 5.6913 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.2404 7.1913 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 21.5885 6.9904 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.9904 8.4904 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.2894 10.3385 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.2894 7.7404 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 24.5885 9.5885 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 21.9904 11.0885 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 25.5394 11.6375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 21.7894 12.9365 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.7404 14.9856 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 25.3385 13.4856 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 26.0885 14.7846 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.4904 16.2846 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 24.2404 17.5836 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 26.8385 16.0836 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 27.5885 17.3827 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 24.9904 18.8827 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 27.7894 20.7308 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 25.7404 20.1817 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 28.3385 18.6817 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 2 3 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 2 0 18 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 2 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 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 39 41 1 0 21 42 1 0 42 43 1 0 43 44 1 0 44 45 2 0 44 46 1 0 46 47 1 0 47 48 1 0 48 49 1 0 49 50 1 0 50 51 1 0 51 52 1 0 52 53 1 0 53 54 2 3 54 55 1 0 55 56 1 0 56 57 2 3 57 58 1 0 58 59 1 0 59 60 1 0 60 61 1 0 61 62 1 0 1 63 1 0 1 64 1 0 1 65 1 0 2 66 1 0 2 67 1 0 3 68 1 0 3 69 1 0 4 70 1 0 4 71 1 0 5 72 1 0 5 73 1 0 6 74 1 0 6 75 1 0 7 76 1 0 7 77 1 0 8 78 1 0 8 79 1 0 9 80 1 0 10 81 1 0 11 82 1 0 11 83 1 0 12 84 1 0 12 85 1 0 13 86 1 0 13 87 1 0 14 88 1 0 14 89 1 0 15 90 1 0 15 91 1 0 16 92 1 0 16 93 1 0 17 94 1 0 17 95 1 0 21 96 1 0 22 97 1 0 22 98 1 0 26 99 1 0 26100 1 0 27101 1 0 27102 1 0 28103 1 0 28104 1 0 29105 1 0 29106 1 0 30107 1 0 30108 1 0 31109 1 0 31110 1 0 32111 1 0 32112 1 0 33113 1 0 33114 1 0 34115 1 0 34116 1 0 35117 1 0 35118 1 0 36119 1 0 36120 1 0 37121 1 0 37122 1 0 38123 1 0 38124 1 0 39125 1 0 40126 1 0 40127 1 0 40128 1 0 41129 1 0 41130 1 0 41131 1 0 42132 1 0 42133 1 0 46134 1 0 46135 1 0 47136 1 0 47137 1 0 48138 1 0 48139 1 0 49140 1 0 49141 1 0 50142 1 0 50143 1 0 51144 1 0 51145 1 0 52146 1 0 52147 1 0 53148 1 0 54149 1 0 55150 1 0 55151 1 0 56152 1 0 57153 1 0 58154 1 0 58155 1 0 59156 1 0 59157 1 0 60158 1 0 60159 1 0 61160 1 0 61161 1 0 62162 1 0 62163 1 0 62164 1 0 M END

Standard InCHIKey	YCZDXXPSFLIESY-MAOFJTBQSA-N
Standard InCHI	InChI=1S/C56H102O6/c1-5-7-9-11-13-15-17-19-21-23-27-31-35-39-43-47-54(57)60-50-53(51-61-55(58)48-44-40-36-32-29-25-26-30-34-38-42-46-52(3)4)62-56(59)49-45-41-37-33-28-24-22-20-18-16-14-12-10-8-6-2/h13,15,19-22,52-53H,5-12,14,16-18,23-51H2,1-4H3/b15-13-,21-19-,22-20-/t53-/m1/s1
SMILES	CCCCCCCCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCC(C)C)COC(=O)CCCCCCCC=CCC=CCCCCC

Calculated Properties

Physi-Chem Properties

Molecular Weight:	870.77	Volume:	1014.054 ? Van der Waals volume.
Dense:	0.859	LogP:	11.629 ? The logarithm of the n-octanol/water distribution coefficients.
logD7.4:	4.718 ? The logarithm of the n-octanol/water distribution coefficient at pH=7.4.	LogS:	-10.67 ? The logarithm of aqueous solubility value.
Rotatable Bonds:	51.0	Rigid Bonds:	6.0
TPSA:	78.9 ? Topological Polar Surface Area.	H-Bond Acceptor:	6.0
H-Bond Donor:	0.0	Rings:	0.0
Heavy Atoms:	6.0

MedChem Properties

QED Drug-Likeness Score:	0.026	GASA:	0.0 ? GASA represents the probability of being difficult to synthesize, ranging from 0 to 1.
Synthetic Accessibility Score:	3.676	Fsp³:	0.839
MCE-18:	5.0 ? MCE-18 stands for medicinal chemistry evolution.MCE-18≥45 is considered a suitable value.	Lipinski Rule-of-5:	Accepted
Pfizer Rule:	Rejected	GSK Rule:	Accepted
Golden Triangle Rule:	Accepted	BMS Rule:	1
Chelating Alert:	0	PAINS Alert:	0
Colloidal aggregators:	0.662	Fluc inhibitor:	0.275 ? The fluc inhibitor value is the probability of being fLuc inhibitors, within the range of 0 to 1.
Blue fluorescence:	0.0 ? The blue fluorescence value is the probability of being blue fluorescence, within the range of 0 to 1	Green fluorescence:	0.003 ? The green fluorescence value is the probability of being green fluorescence, within the range of 0 to 1
Reactive compounds:	0.785	Promiscuous compounds:	0.299

ADMET Properties (ADMETlab3.0)

ADMET: Absorption

Caco-2 Permeability:	-5.13	MDCK Permeability:	-4.704
Pgp-inhibitor:	0.001	Pgp-substrate:	0.003
PAMPA:	0.0 ? The experimental data for Peff was logarithmically transformed (logPeff). Molecules with log Peff values below 2.0 were classified as low-permeability (Category 0), while those with log Peff values exceeding 2.5 were classified as high-permeability (Category 1).	Human Intestinal Absorption (HIA):	0.528
20% Bioavailability (F20%):	0.999	30% Bioavailability (F30%):	1.0
50% Bioavailability (F50%):	1.0

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.0	MRP1:	1.0
Plasma Protein Binding (PPB):	99.739%	Volume Distribution (VD):	1.054
Fu:	0.365% ? The fraction unbound in plasms.	OATP1B1 inhibitor:	0.18
OATP1B3 inhibitor:	1.0	BCRP inhibitor:	0.657
BSEP inhibitor:	1.0

ADMET: Metabolism

CYP1A2-inhibitor:	0.0	CYP1A2-substrate:	1.0
CYP2C19-inhibitor:	0.0	CYP2C19-substrate:	1.0
CYP2C9-inhibitor:	0.994	CYP2C9-substrate:	0.588
CYP2D6-inhibitor:	0.0	CYP2D6-substrate:	1.0
CYP3A4-inhibitor:	0.0	CYP3A4-substrate:	1.0
CYP2B6-substrate:	0.0	CYP2C8-inhibitor:	1.0
HLM stability:	0.354 ? Human liver microsomal (HLM) stability. Category 0: stable+ (HLM > 30 min); Category 1: unstable- (HLM ≤ 30 min). The output value is the probability of human liver microsomal instability, where a value closer to 1 indicates a higher likelihood of instability.

ADMET: Excretion

Clearance (CL):

4.344

Half-life (T1/2):

3.113

ADMET: Toxicity

hERG Blockers:	0.918	hERG Blockers (10um):	0.943
Human Hepatotoxicity (H-HT):	0.073	Drug-induced Liver Injury (DILI):	0.0
AMES Toxicity:	0.324	Rat Oral Acute Toxicity:	0.003
Maximum Recommended Daily Dose:	0.038	Skin Sensitization:	1.0
Carcinogencity:	0.364	Eye Corrosion:	0.893
Eye Irritation:	0.793	Respiratory Toxicity:	0.329
Drug-induced Neurotoxicity:	0.0	Ototoxicity:	0.093
Hematotoxicity:	0.001	Drug-induced Nephrotoxicity:	0.683
Genotoxicity:	0.0	RPMI-8226 Immunitoxicity:	0.093
A549 Cytotoxicity:	0.995	Hek293 Cytotoxicity:	0.186
BCF:	-1.626 ? Bioconcentration factors are used for considering secondary poisoning potential and assessing risks to human health via the food chain. The unit is -log10[(mg/L)/(1000*MW)].	IGC50:	4.559 ? 48 hour Tetrahymena pyriformis IGC50. The unit of IGC50 is -log10[(mg/L)/(1000*MW)].
LC50DM:	7.706 ? 48 hour Daphnia magna LC50. The unit of LC50DM is -log10[(mg/L)/(1000*MW)].	LC50FM:	1.811 ? 96 hour fathead minnow LC50. The unit of LC50FM is -log10[(mg/L)/(1000*MW)].

Species Source

Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Isolation Part	Collection Location	Collection Time	Reference
NPO13691	Caenorhabditis elegans	Species	Rhabditidae	Eukaryota	n.a.	n.a.	n.a.	PMID[15690045]
NPO13691	Caenorhabditis elegans	Species	Rhabditidae	Eukaryota	n.a.	n.a.	n.a.	PMID[16529801]
NPO13691	Caenorhabditis elegans	Species	Rhabditidae	Eukaryota	n.a.	n.a.	n.a.	PMID[17558398]
NPO13691	Caenorhabditis elegans	Species	Rhabditidae	Eukaryota	n.a.	n.a.	n.a.	PMID[18650807]
NPO13691	Caenorhabditis elegans	Species	Rhabditidae	Eukaryota	n.a.	n.a.	n.a.	PMID[18791072]
NPO13691	Caenorhabditis elegans	Species	Rhabditidae	Eukaryota	n.a.	n.a.	n.a.	PMID[19346493]
NPO13691	Caenorhabditis elegans	Species	Rhabditidae	Eukaryota	n.a.	n.a.	n.a.	PMID[19549143]
NPO13691	Caenorhabditis elegans	Species	Rhabditidae	Eukaryota	n.a.	n.a.	n.a.	PMID[22235948]
NPO13691	Caenorhabditis elegans	Species	Rhabditidae	Eukaryota	n.a.	n.a.	n.a.	PMID[22239548]
NPO13691	Caenorhabditis elegans	Species	Rhabditidae	Eukaryota	n.a.	n.a.	n.a.	PMID[222395484]
NPO13691	Caenorhabditis elegans	Species	Rhabditidae	Eukaryota	n.a.	n.a.	n.a.	PMID[23163760]
NPO13691	Caenorhabditis elegans	Species	Rhabditidae	Eukaryota	n.a.	n.a.	n.a.	PMID[23475189]
NPO13691	Caenorhabditis elegans	Species	Rhabditidae	Eukaryota	n.a.	n.a.	n.a.	PMID[23894595]
NPO13691	Caenorhabditis elegans	Species	Rhabditidae	Eukaryota	n.a.	n.a.	n.a.	PMID[24411940]
NPO13691	Caenorhabditis elegans	Species	Rhabditidae	Eukaryota	n.a.	n.a.	n.a.	PMID[24453122]
NPO13691	Caenorhabditis elegans	Species	Rhabditidae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO13691	Caenorhabditis elegans	Species	Rhabditidae	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 NPC325443 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	20622
0.1-0.2	25999
0.2-0.3	2909
0.3-0.4	235
0.4-0.5	52
0.5-0.6	32
0.6-0.7	9
0.7-0.8	0
0.8-0.85	0
0.85-0.9	0
0.9-0.95	1
0.95-1	0

Similarity Score	Similarity Level	Natural Product ID
0.9	High Similarity	NPC54925
0.675	Remote Similarity	NPC55678
0.6667	Remote Similarity	NPC473559
0.6667	Remote Similarity	NPC324981
0.6545	Remote Similarity	NPC489083
0.6429	Remote Similarity	NPC28779
0.6102	Remote Similarity	NPC21693
0.6042	Remote Similarity	NPC48218
0.6042	Remote Similarity	NPC141481
0.6042	Remote Similarity	NPC464342
0.5957	Remote Similarity	NPC330426
0.5957	Remote Similarity	NPC127091
0.5957	Remote Similarity	NPC22101
0.5745	Remote Similarity	NPC475443
0.5745	Remote Similarity	NPC473829
0.5714	Remote Similarity	NPC128061
0.5682	Remote Similarity	NPC10316
0.5682	Remote Similarity	NPC200845
0.5625	Remote Similarity	NPC209327
0.5593	Remote Similarity	NPC488689
0.5581	Remote Similarity	NPC39633
0.5574	Remote Similarity	NPC236649
0.5538	Remote Similarity	NPC488692
0.5532	Remote Similarity	NPC602940
0.551	Remote Similarity	NPC273508
0.5455	Remote Similarity	NPC470313
0.5455	Remote Similarity	NPC473500
0.5455	Remote Similarity	NPC611497
0.5417	Remote Similarity	NPC321919
0.541	Remote Similarity	NPC478995
0.5397	Remote Similarity	NPC110813
0.5373	Remote Similarity	NPC488691
0.5333	Remote Similarity	NPC223677
0.5319	Remote Similarity	NPC104537
0.5306	Remote Similarity	NPC271921
0.5208	Remote Similarity	NPC81896
0.5156	Remote Similarity	NPC156089
0.5152	Remote Similarity	NPC38295
0.5106	Remote Similarity	NPC277597
0.5106	Remote Similarity	NPC148192
0.5077	Remote Similarity	NPC488694
0.507	Remote Similarity	NPC22558

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC325443 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.5 or Top200).

range	Tanimoto Coefficient
0-0.1	6470
0.1-0.2	2522
0.2-0.3	135
0.3-0.4	13
0.4-0.5	9
0.5-0.6	0
0.6-0.7	1
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
0.675	Remote Similarity	NPD6125	Phase 4

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