NPASS Compound

Natural Product: NPC480939

Natural Product ID	NPC480939
Common Name ? The InCHIKey will be temporarily assigned as the "Common Name" if no IUPAC name or alternative short name is available.	ZBUMKOQYNCYXMY-NLYCDFQESA-N
IUPAC Name	n.a.
Synonyms
Synthetic Gene Cluster	n.a.
ChEMBL Identifier	n.a.
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 163171 0 0 0 0 0 0 0 0999 V2000 10.9019 2.3379 -2.2768 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4491 1.1542 -1.4311 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9336 -0.0807 -2.2318 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0827 1.1073 -0.0837 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0938 0.7601 0.9959 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9634 1.7761 1.0590 C 0 0 1 0 0 0 0 0 0 0 0 0 8.2562 1.7400 -0.2541 C 0 0 1 0 0 0 0 0 0 0 0 0 8.9623 1.0214 -1.3676 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8745 1.1676 -0.2012 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2579 0.7129 -1.2771 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9105 0.1311 -1.3746 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1378 0.2930 -0.1113 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6472 0.1681 -0.2293 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0332 0.9250 -1.3658 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3217 -1.2994 -0.5009 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7129 -2.0110 0.6623 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4078 -1.3106 1.0030 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6330 0.1113 1.3424 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3693 1.0818 0.8364 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5094 0.1767 2.8917 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0750 0.4620 1.1154 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4201 1.8166 1.6821 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9202 1.7611 1.9135 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6628 1.4455 0.6667 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7556 2.7200 -0.1521 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0822 1.0569 1.0595 C 0 0 1 0 0 0 0 0 0 0 0 0 6.2061 -0.3801 1.5030 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6596 1.9071 2.1521 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0942 1.4841 2.2402 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5270 0.9285 3.2399 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4790 -1.5109 -0.0556 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5311 -2.2966 0.2937 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8657 -2.1217 -0.3182 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.8249 -2.9112 0.5822 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3858 -4.3555 0.6044 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8925 -4.4812 0.7725 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4577 -5.8736 0.6660 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5682 -6.2236 -0.1442 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0171 -6.8723 1.4642 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1831 -3.6803 -0.1094 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9788 -4.9987 1.6684 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0960 -2.6389 0.3122 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8318 -1.9892 1.2831 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.6504 -0.8916 0.7285 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.0779 -1.3182 0.3731 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.1085 -2.7538 -0.0080 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.4947 -3.6340 1.0625 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.0046 -4.9379 0.4749 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0385 -5.4633 -0.3391 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6196 -3.0085 1.8733 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.4448 -3.1319 -0.1946 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.4393 -0.5910 -0.7600 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8579 0.0997 1.7385 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5688 1.3612 1.3176 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.7875 2.2449 1.5520 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.4344 3.5249 2.2755 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.2942 4.1858 1.4944 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.2283 3.1518 1.3495 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.8848 3.6927 1.6958 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6973 4.0087 3.0233 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5253 1.9557 2.0441 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8303 4.5747 0.2647 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0092 3.3218 3.5652 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.4500 2.5784 0.3940 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3156 -0.8749 -0.6222 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4162 -0.7728 -2.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0371 0.6236 -2.3818 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5396 0.9864 -3.7321 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.3161 -0.0400 -4.4647 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.9126 -1.1395 -3.6832 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.2825 -1.5971 -4.0983 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5906 -2.8431 -3.5025 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8213 -0.9387 -2.3002 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6204 -0.5690 -5.5843 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1909 2.2407 -3.7280 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6206 0.7109 -2.2930 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5534 3.0968 1.3336 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3629 3.6124 2.4899 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2760 3.7946 0.4366 O 0 0 0 0 0 0 0 0 0 0 0 0 11.6719 2.9485 -1.7544 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0402 2.9851 -2.5787 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3715 2.0339 -3.2336 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0321 -0.1222 -2.0100 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4929 -1.0078 -1.8786 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8735 0.1146 -3.3171 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8635 0.2670 -0.0465 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6662 2.0168 0.0915 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7236 -0.2724 0.8204 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6515 0.7252 1.9587 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1951 2.8323 -0.5823 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6798 -0.0555 -1.4195 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5964 1.5206 -2.3274 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8046 0.7648 -2.2397 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4414 0.6320 -2.2610 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0370 -0.9325 -1.6758 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4225 -0.6322 0.4974 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4815 0.5841 -2.3230 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0814 2.0038 -1.3219 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9679 0.5429 -1.4610 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5801 -1.3847 -1.3315 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2010 -1.8805 -0.8275 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3562 -2.1988 1.5124 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4145 -3.0259 0.2784 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0210 -1.9049 1.8638 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8943 1.6532 1.6609 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0239 1.8884 0.1896 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1941 0.4966 0.3751 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1804 -0.6193 3.2452 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0534 1.1319 3.1899 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4869 0.0191 3.3720 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6323 -0.2472 1.8157 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9332 1.9098 2.6610 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1009 2.6579 1.0499 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0788 1.0687 2.7368 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2059 2.7723 2.2598 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7900 3.1662 -0.0839 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5403 2.5829 -1.2073 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0691 3.4966 0.2370 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2131 -0.4727 2.0044 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3234 -1.0831 0.6170 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4687 -0.7014 2.2316 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6548 2.9913 1.9317 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1126 1.6802 3.0904 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6109 -2.4653 1.4055 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8410 -2.7478 -1.2962 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5932 -2.5111 1.6222 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6254 -4.7706 -0.3916 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6013 -4.1225 1.8134 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4351 -7.6445 1.8226 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2260 -4.3570 2.4074 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2473 -1.6268 2.1519 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2158 -0.3075 -0.0998 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7552 -1.0689 1.1804 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5376 -2.9664 -0.9478 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3614 -3.9405 1.7260 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8624 -5.7152 1.2537 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1099 -4.8757 -0.1293 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0866 -4.9544 -1.2110 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7098 -3.7043 0.5782 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6681 -0.3996 -1.3626 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2363 1.4210 0.2567 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5134 1.7204 2.2356 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3065 4.2039 2.1996 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9733 5.0668 2.0977 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1960 2.8795 0.2639 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0957 3.0324 1.2698 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7744 4.6581 1.1132 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7782 4.4021 3.0814 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2028 5.0162 -0.3324 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7586 4.1817 3.9525 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3426 2.1265 0.3867 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9232 -1.5081 -2.6024 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3996 1.3649 -1.6069 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6094 1.2004 -4.3566 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1810 0.5052 -4.9630 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2444 -2.0448 -3.8577 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3983 -1.7257 -5.1838 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0634 -0.9091 -3.6851 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7990 -3.2179 -3.0356 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4185 -1.5245 -5.4670 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1203 2.1526 -4.0678 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3427 1.3205 -3.0045 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0272 4.4394 0.6527 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 7 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 6 13 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 18 20 1 0 18 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 6 24 26 1 0 26 27 1 1 26 28 1 0 28 29 1 0 29 30 2 0 17 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 2 0 37 39 1 0 36 40 1 0 35 41 1 0 34 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 47 50 1 0 46 51 1 0 45 52 1 0 44 53 1 0 53 54 1 0 54 55 1 0 55 56 1 0 56 57 1 0 57 58 1 0 58 59 1 0 59 60 1 0 58 61 1 0 57 62 1 0 56 63 1 0 55 64 1 0 33 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 70 73 1 0 69 74 1 0 68 75 1 0 67 76 1 0 6 77 1 1 77 78 2 0 77 79 1 0 8 2 1 0 26 9 1 0 40 32 1 0 50 43 1 0 61 54 1 0 73 66 1 0 29 6 1 0 24 12 1 0 21 13 1 0 1 80 1 0 1 81 1 0 1 82 1 0 3 83 1 0 3 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 6 8 91 1 0 8 92 1 0 10 93 1 0 11 94 1 0 11 95 1 0 12 96 1 1 14 97 1 0 14 98 1 0 14 99 1 0 15100 1 0 15101 1 0 16102 1 0 16103 1 0 17104 1 1 19105 1 0 19106 1 0 19107 1 0 20108 1 0 20109 1 0 20110 1 0 21111 1 1 22112 1 0 22113 1 0 23114 1 0 23115 1 0 25116 1 0 25117 1 0 25118 1 0 27119 1 0 27120 1 0 27121 1 0 28122 1 0 28123 1 0 32124 1 1 33125 1 6 34126 1 1 35127 1 6 36128 1 1 39129 1 0 41130 1 0 43131 1 1 44132 1 6 45133 1 1 46134 1 6 47135 1 1 48136 1 0 48137 1 0 49138 1 0 51139 1 0 52140 1 0 54141 1 6 55142 1 1 56143 1 1 57144 1 1 58145 1 6 59146 1 0 59147 1 0 60148 1 0 62149 1 0 63150 1 0 64151 1 0 66152 1 6 67153 1 1 68154 1 6 69155 1 6 70156 1 1 71157 1 0 71158 1 0 72159 1 0 74160 1 0 75161 1 0 76162 1 0 79163 1 0 M END

Standard InCHIKey	ZBUMKOQYNCYXMY-NLYCDFQESA-N
Standard InCHI	InChI=1S/C54H84O25/c1-49(2)14-15-54(48(70)71)22(16-49)21-8-9-27-51(5)12-11-29(50(3,4)26(51)10-13-52(27,6)53(21,7)17-28(54)58)75-47-42(79-45-37(66)34(63)31(60)24(19-56)73-45)39(38(67)40(77-47)43(68)69)76-46-41(35(64)32(61)25(20-57)74-46)78-44-36(65)33(62)30(59)23(18-55)72-44/h8,22-27,29-42,44-47,55-57,59-67H,9-20H2,1-7H3,(H,68,69)(H,70,71)/t22-,23+,24-,25+,26-,27+,29-,30+,31-,32+,33-,34+,35-,36+,37-,38-,39-,40-,41+,42+,44-,45+,46-,47+,51-,52+,53+,54+/m0/s1
SMILES	CC1(C)CC[C@]2([C@@H](C1)C1=CC[C@@H]3[C@@]4(C)CC[C@@H](C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)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)O)O)O)O[C@@H]1[C@H]([C@@H]([C@H]([C@H](CO)O1)O)O)O)C(=O)O

Calculated Properties

Physi-Chem Properties

Molecular Weight:	1132.53	Volume:	1074.741 ? Van der Waals volume.
Dense:	1.054	LogP:	-0.584 ? The logarithm of the n-octanol/water distribution coefficients.
logD7.4:	1.003 ? The logarithm of the n-octanol/water distribution coefficient at pH=7.4.	LogS:	-3.251 ? The logarithm of aqueous solubility value.
Rotatable Bonds:	13.0	Rigid Bonds:	53.0
TPSA:	408.27 ? Topological Polar Surface Area.	H-Bond Acceptor:	25.0
H-Bond Donor:	14.0	Rings:	9.0
Heavy Atoms:	25.0

MedChem Properties

QED Drug-Likeness Score:	0.053	GASA:	1.0 ? GASA represents the probability of being difficult to synthesize, ranging from 0 to 1.
Synthetic Accessibility Score:	6.943	Fsp³:	0.907
MCE-18:	201.282 ? 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:	0.909	Fluc inhibitor:	0.0 ? The fluc inhibitor value is the probability of being fLuc inhibitors, within the range of 0 to 1.
Blue fluorescence:	0.007 ? The blue fluorescence value is the probability of being blue fluorescence, within the range of 0 to 1	Green fluorescence:	0.001 ? The green fluorescence value is the probability of being green fluorescence, within the range of 0 to 1
Reactive compounds:	0.302	Promiscuous compounds:	0.163

ADMET Properties (ADMETlab3.0)

ADMET: Absorption

Caco-2 Permeability:	-6.832	MDCK Permeability:	-4.992
Pgp-inhibitor:	0.0	Pgp-substrate:	0.002
PAMPA:	1.0 ? 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):	0.978
20% Bioavailability (F20%):	0.022	30% Bioavailability (F30%):	0.95
50% Bioavailability (F50%):	0.99

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.0	MRP1:	0.736
Plasma Protein Binding (PPB):	69.986%	Volume Distribution (VD):	-0.483
Fu:	18.685% ? The fraction unbound in plasms.	OATP1B1 inhibitor:	1.0
OATP1B3 inhibitor:	1.0	BCRP inhibitor:	0.0
BSEP inhibitor:	0.0

ADMET: Metabolism

CYP1A2-inhibitor:	0.0	CYP1A2-substrate:	0.0
CYP2C19-inhibitor:	0.0	CYP2C19-substrate:	0.0
CYP2C9-inhibitor:	0.0	CYP2C9-substrate:	0.0
CYP2D6-inhibitor:	0.0	CYP2D6-substrate:	0.0
CYP3A4-inhibitor:	0.0	CYP3A4-substrate:	0.0
CYP2B6-substrate:	0.0	CYP2C8-inhibitor:	0.0
HLM stability:	0.0 ? 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):

-0.571

Half-life (T1/2):

4.082

ADMET: Toxicity

hERG Blockers:	0.0	hERG Blockers (10um):	0.0
Human Hepatotoxicity (H-HT):	0.785	Drug-induced Liver Injury (DILI):	0.994
AMES Toxicity:	0.857	Rat Oral Acute Toxicity:	0.0
Maximum Recommended Daily Dose:	0.0	Skin Sensitization:	1.0
Carcinogencity:	0.035	Eye Corrosion:	0.0
Eye Irritation:	0.0	Respiratory Toxicity:	0.0
Drug-induced Neurotoxicity:	0.0	Ototoxicity:	1.0
Hematotoxicity:	0.534	Drug-induced Nephrotoxicity:	1.0
Genotoxicity:	0.839	RPMI-8226 Immunitoxicity:	0.068
A549 Cytotoxicity:	0.072	Hek293 Cytotoxicity:	0.017
BCF:	0.454 ? 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:	3.293 ? 48 hour Tetrahymena pyriformis IGC50. The unit of IGC50 is -log10[(mg/L)/(1000*MW)].
LC50DM:	4.911 ? 48 hour Daphnia magna LC50. The unit of LC50DM is -log10[(mg/L)/(1000*MW)].	LC50FM:	3.821 ? 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
NPO23380	Camellia japonica	Species	Theaceae	Eukaryota	n.a.	leaf	n.a.	PMID[16926516]
NPO23380	Camellia japonica	Species	Theaceae	Eukaryota	flower buds	n.a.	n.a.	PMID[22834923]
NPO23380	Camellia japonica	Species	Theaceae	Eukaryota	Roots	n.a.	n.a.	PMID[30395460]
NPO23380	Camellia japonica	Species	Theaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[32569471]
NPO23380	Camellia japonica	Species	Theaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[39065796]
NPO23380	Camellia japonica	Species	Theaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO23380	Camellia japonica	Species	Theaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO23380	Camellia japonica	Species	Theaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO23380	Camellia japonica	Species	Theaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO23380	Camellia japonica	Species	Theaceae	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
Activity	1

Activity Type	# Activity
Cell line	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
NPT804	Cell line	HT-22	Mus musculus	Activity	=	61.7	%	PMID[32569471]

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 NPC480939 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	22397
0.1-0.2	23303
0.2-0.3	2883
0.3-0.4	784
0.4-0.5	337
0.5-0.6	101
0.6-0.7	38
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	Natural Product ID
0.7573	Intermediate Similarity	NPC22956
0.7523	Intermediate Similarity	NPC469947
0.7523	Intermediate Similarity	NPC480948
0.7273	Intermediate Similarity	NPC160452
0.7157	Intermediate Similarity	NPC164194
0.7156	Intermediate Similarity	NPC302887
0.7027	Intermediate Similarity	NPC23275
0.6949	Remote Similarity	NPC181066
0.6893	Remote Similarity	NPC480938
0.6822	Remote Similarity	NPC472949
0.6792	Remote Similarity	NPC25605
0.6636	Remote Similarity	NPC114304
0.6577	Remote Similarity	NPC44716
0.6574	Remote Similarity	NPC127056
0.6574	Remote Similarity	NPC109079
0.6514	Remote Similarity	NPC488561
0.6475	Remote Similarity	NPC484061
0.6475	Remote Similarity	NPC484062
0.6455	Remote Similarity	NPC80843
0.6446	Remote Similarity	NPC277212
0.6446	Remote Similarity	NPC30279
0.6372	Remote Similarity	NPC475591
0.6372	Remote Similarity	NPC236870
0.6371	Remote Similarity	NPC225791
0.632	Remote Similarity	NPC484059
0.632	Remote Similarity	NPC484060
0.6271	Remote Similarity	NPC480936
0.6261	Remote Similarity	NPC79718
0.625	Remote Similarity	NPC484063
0.625	Remote Similarity	NPC484064
0.6239	Remote Similarity	NPC12288
0.6214	Remote Similarity	NPC606107
0.6195	Remote Similarity	NPC480947
0.6179	Remote Similarity	NPC46823
0.6098	Remote Similarity	NPC283417
0.6098	Remote Similarity	NPC200049
0.6095	Remote Similarity	NPC31839
0.6083	Remote Similarity	NPC288205
0.6083	Remote Similarity	NPC51465
0.6071	Remote Similarity	NPC603026
0.6053	Remote Similarity	NPC605226
0.605	Remote Similarity	NPC187290
0.6036	Remote Similarity	NPC59804
0.6017	Remote Similarity	NPC324875
0.6017	Remote Similarity	NPC292677
0.5917	Remote Similarity	NPC475486
0.5906	Remote Similarity	NPC265841
0.5897	Remote Similarity	NPC257468
0.5893	Remote Similarity	NPC56713
0.5873	Remote Similarity	NPC71391
0.5868	Remote Similarity	NPC62725
0.5833	Remote Similarity	NPC488564
0.5781	Remote Similarity	NPC488308
0.576	Remote Similarity	NPC251263
0.5736	Remote Similarity	NPC312650
0.5726	Remote Similarity	NPC251768
0.5691	Remote Similarity	NPC25998
0.569	Remote Similarity	NPC469945
0.5669	Remote Similarity	NPC47995
0.566	Remote Similarity	NPC204407
0.5656	Remote Similarity	NPC329976
0.5645	Remote Similarity	NPC609119
0.5639	Remote Similarity	NPC488309
0.5635	Remote Similarity	NPC219180
0.5625	Remote Similarity	NPC192765
0.5615	Remote Similarity	NPC271610
0.561	Remote Similarity	NPC605294
0.5593	Remote Similarity	NPC180550
0.5593	Remote Similarity	NPC35405
0.5583	Remote Similarity	NPC64715
0.5581	Remote Similarity	NPC178264
0.5565	Remote Similarity	NPC114441
0.5556	Remote Similarity	NPC192791
0.5547	Remote Similarity	NPC473918
0.5537	Remote Similarity	NPC276093
0.5512	Remote Similarity	NPC166422
0.5505	Remote Similarity	NPC286347
0.5492	Remote Similarity	NPC301449
0.5492	Remote Similarity	NPC291903
0.5492	Remote Similarity	NPC601290
0.5489	Remote Similarity	NPC302543
0.5478	Remote Similarity	NPC174679
0.5478	Remote Similarity	NPC279554
0.5469	Remote Similarity	NPC602995
0.5462	Remote Similarity	NPC104400
0.5462	Remote Similarity	NPC10320
0.5455	Remote Similarity	NPC488515
0.5455	Remote Similarity	NPC119794
0.5447	Remote Similarity	NPC120116
0.5446	Remote Similarity	NPC191410
0.544	Remote Similarity	NPC475119
0.5433	Remote Similarity	NPC284449
0.5426	Remote Similarity	NPC54636
0.5417	Remote Similarity	NPC139044
0.5417	Remote Similarity	NPC118440
0.541	Remote Similarity	NPC114692
0.5385	Remote Similarity	NPC329828
0.5372	Remote Similarity	NPC131469
0.5366	Remote Similarity	NPC323359
0.5351	Remote Similarity	NPC270667
0.5351	Remote Similarity	NPC76999
0.5339	Remote Similarity	NPC469946
0.5338	Remote Similarity	NPC476779
0.5328	Remote Similarity	NPC95437
0.5312	Remote Similarity	NPC133818
0.5276	Remote Similarity	NPC313110
0.5276	Remote Similarity	NPC473824
0.5259	Remote Similarity	NPC136877
0.5254	Remote Similarity	NPC6377
0.5254	Remote Similarity	NPC208381
0.5254	Remote Similarity	NPC488516
0.5246	Remote Similarity	NPC481082
0.5246	Remote Similarity	NPC164419
0.5234	Remote Similarity	NPC151543
0.5227	Remote Similarity	NPC21691
0.5207	Remote Similarity	NPC159309
0.5207	Remote Similarity	NPC480475
0.5207	Remote Similarity	NPC86222
0.5197	Remote Similarity	NPC470475
0.5194	Remote Similarity	NPC477465
0.5188	Remote Similarity	NPC476774
0.5188	Remote Similarity	NPC476780
0.5185	Remote Similarity	NPC110700
0.5185	Remote Similarity	NPC111466
0.5182	Remote Similarity	NPC283849
0.5179	Remote Similarity	NPC242611
0.5161	Remote Similarity	NPC236657
0.5152	Remote Similarity	NPC4749
0.513	Remote Similarity	NPC475472
0.5126	Remote Similarity	NPC157868
0.5122	Remote Similarity	NPC470514
0.5113	Remote Similarity	NPC470518
0.5111	Remote Similarity	NPC161717
0.5088	Remote Similarity	NPC480937
0.5085	Remote Similarity	NPC309780
0.5083	Remote Similarity	NPC213674
0.5079	Remote Similarity	NPC187618
0.5078	Remote Similarity	NPC476992
0.5077	Remote Similarity	NPC323341
0.5074	Remote Similarity	NPC476777
0.5041	Remote Similarity	NPC112352
0.504	Remote Similarity	NPC114484
0.5039	Remote Similarity	NPC609281
0.5038	Remote Similarity	NPC470476
0.5037	Remote Similarity	NPC258617
0.5036	Remote Similarity	NPC279915

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC480939 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.5 or Top200).

range	Tanimoto Coefficient
0-0.1	6734
0.1-0.2	2362
0.2-0.3	49
0.3-0.4	3
0.4-0.5	2
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