NPASS Compound

Natural Product: NPC483985

Natural Product ID	NPC483985
Common Name ? The InCHIKey will be temporarily assigned as the "Common Name" if no IUPAC name or alternative short name is available.	AFDPMSAJJZIIQX-DMGAWOCMSA-N
IUPAC Name	n.a.
Synonyms
Synthetic Gene Cluster	n.a.
ChEMBL Identifier	n.a.
PubChem CID	16143430
Chemical Classification	CHEMONTID:0000000 [Organic compounds] [CHEMONTID:0003297] Organic Polymers [CHEMONTID:0003298] Polypeptides

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 168173 0 0 0 0 0 0 0 0999 V2000 8.6664 3.3964 -0.7239 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3289 3.2966 -1.4577 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6697 3.6124 -2.9244 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7656 1.9019 -1.3655 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5096 1.4294 0.0299 C 0 0 1 0 0 0 0 0 0 0 0 0 5.5233 2.2802 0.7037 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9866 3.3485 0.2729 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0125 4.0439 1.1027 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3688 5.3422 1.6746 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6218 6.4592 0.7455 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9306 7.5250 0.8884 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5629 6.3813 -0.2436 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7931 4.2912 0.2016 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5591 5.4735 -0.2321 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4638 5.8306 -1.0758 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3289 6.4663 -0.4163 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8515 5.9602 -0.4773 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9834 6.5511 0.1497 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7168 7.5006 -0.7821 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2044 6.8304 -1.9950 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0497 5.6021 -2.2556 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8889 7.5798 -2.9374 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9480 5.5531 0.7227 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1420 5.5352 0.2811 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2021 4.6706 0.6981 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.5458 5.2971 0.2419 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6365 6.6244 0.8826 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5949 7.6817 0.1618 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.7640 6.7602 2.2491 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1239 3.3018 0.0665 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0174 2.5193 0.2281 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.7718 1.4143 0.1735 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.0821 1.4998 -0.6342 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0157 2.5004 -0.1120 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4054 3.4393 -0.8968 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.4836 2.4609 1.1899 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1031 0.0936 -0.2026 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3003 -0.9271 0.4712 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.9855 -2.2617 0.5724 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.4570 -2.9850 -0.6914 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9048 -2.8502 -0.9382 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4814 -2.0075 -1.8741 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8009 -2.1624 -1.8078 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.1519 -3.0585 -0.8855 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.3355 -3.5832 -0.4289 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.3344 -4.5368 0.5658 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1729 -4.9994 1.1388 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9817 -4.4489 0.6592 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9450 -3.5013 -0.3277 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4869 -2.4662 0.6921 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0067 -3.4658 0.2678 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0957 -4.4271 -0.0735 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.8715 -5.6523 -0.5835 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0948 -6.7206 -0.9111 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2255 -3.9218 -1.1827 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0386 -4.2424 -1.4517 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1693 -5.1991 -0.7680 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4062 -6.0740 -1.8703 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8412 -7.4213 -1.2497 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7140 -6.4925 -2.6631 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8670 -4.3468 -0.1054 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6434 -3.0801 -0.0159 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0895 -4.6444 0.4620 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8659 -5.8061 0.6288 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9953 -5.4952 1.6416 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3512 -4.2796 2.3022 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9358 -3.5468 1.0600 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0014 -3.2518 0.0820 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0968 -2.6805 0.1937 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7719 -2.0920 1.2587 C 0 0 1 0 0 0 0 0 0 0 0 0 6.9529 -2.9513 1.7290 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9122 -3.1798 0.6537 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7732 -2.7857 -0.6514 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8716 -3.1914 -1.3643 N 0 0 0 0 0 0 0 0 0 0 0 0 9.6806 -3.8292 -0.5084 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9062 -4.4419 -0.6674 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5731 -5.0532 0.3638 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9989 -5.0586 1.6182 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7740 -4.4491 1.7955 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1103 -3.8370 0.7535 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1914 -0.6721 1.1119 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0639 0.0366 0.0548 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7728 -0.1097 2.2685 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7652 -3.6994 -1.2856 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7774 -2.9570 -2.0783 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8112 -1.4008 1.3254 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2865 0.0888 -1.3088 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9961 2.9814 -0.6985 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5663 4.6641 1.7088 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5022 7.6395 0.2966 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9436 3.2665 -0.1535 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1160 1.8636 1.9967 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5485 3.6638 0.3389 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1659 2.4056 -0.8487 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2774 4.1929 -1.1940 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6477 4.0946 -1.1331 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8677 2.6796 -3.4610 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5662 4.2473 -2.9594 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8159 4.1306 -3.4054 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4356 1.2265 -1.9364 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8164 1.9288 -1.9795 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5296 1.4290 0.5246 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6224 3.3148 1.8361 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5863 5.6969 2.4275 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2683 5.1950 2.3620 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0282 8.3878 0.2668 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0040 7.2072 -0.6667 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8776 6.5076 -1.8867 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1288 4.9260 -1.6672 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6384 7.1665 1.0245 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6308 7.8352 -0.2125 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1226 8.4022 -0.9961 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8166 7.4166 -3.9480 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2236 4.4962 1.7868 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4715 5.3707 -0.8566 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3110 4.6014 0.5649 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5008 7.7184 -0.8686 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1849 7.6135 2.5965 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1839 1.1696 1.2289 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8951 1.5926 -1.7148 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5522 0.4844 -0.4794 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0691 4.1524 -0.5343 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8708 3.2402 1.6764 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4835 -2.7051 1.4699 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8276 -2.7356 -1.5655 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2214 -4.0727 -0.4696 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9759 -1.3373 -2.5494 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5114 -1.6471 -2.4070 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.2959 -3.2771 -0.8235 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.2797 -4.9709 0.9352 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1503 -5.7482 1.9156 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0462 -4.7805 1.0790 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4539 -4.8329 0.7489 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5202 -5.3242 -1.4532 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5946 -5.9565 0.1973 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2839 -7.5197 -0.3782 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7011 -5.7495 0.0015 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1472 -5.6385 -2.4913 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9139 -7.5239 -1.4216 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2901 -8.2797 -1.7392 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5899 -7.3642 -0.1818 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5063 -7.3610 -3.0858 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3694 -6.6871 1.0812 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3439 -6.1676 -0.3188 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1780 -6.3092 2.3281 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8785 -5.2329 1.0335 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9585 -3.7786 3.0248 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4068 -4.6857 2.7573 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3097 -2.6692 1.2947 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0862 -2.0758 2.1601 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4517 -2.4778 2.6220 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5082 -3.8910 2.1205 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9882 -2.2500 -1.1674 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0597 -3.0401 -2.3771 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4076 -4.4618 -1.6510 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5318 -5.5344 0.2468 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4981 -5.5285 2.4426 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3530 -4.4724 2.7912 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5364 0.5411 2.2526 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3310 -3.3067 -2.0209 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5991 -3.0316 -3.0821 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8007 -1.3764 1.2830 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6105 -0.6414 -1.5131 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1147 2.5190 -1.6071 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1279 3.8437 1.9293 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1670 8.3867 0.3381 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9315 3.4211 -0.3168 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1450 2.4870 2.8002 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 2 3 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 3 10 12 1 0 8 13 1 0 13 14 2 3 14 15 1 0 15 16 1 0 16 17 2 3 17 18 1 0 18 19 1 0 19 20 1 0 20 21 2 0 20 22 1 0 18 23 1 0 23 24 2 3 24 25 1 0 25 26 1 0 26 27 1 0 27 28 2 3 27 29 1 0 25 30 1 0 30 31 2 3 31 32 1 0 32 33 1 0 33 34 1 0 34 35 2 3 34 36 1 0 32 37 1 0 37 38 2 3 38 39 1 0 39 40 1 0 40 41 1 0 41 42 2 0 42 43 1 0 43 44 1 0 44 45 2 0 45 46 1 0 46 47 2 0 47 48 1 0 48 49 2 0 39 50 1 0 50 51 2 3 51 52 1 0 52 53 1 0 53 54 1 0 52 55 1 0 55 56 2 3 56 57 1 0 57 58 1 0 58 59 1 0 58 60 1 0 57 61 1 0 61 62 2 0 61 63 1 0 63 64 1 0 64 65 1 0 65 66 1 0 66 67 1 0 67 68 1 0 68 69 2 3 69 70 1 0 70 71 1 0 71 72 1 0 72 73 2 0 73 74 1 0 74 75 1 0 75 76 2 0 76 77 1 0 77 78 2 0 78 79 1 0 79 80 2 0 70 81 1 0 81 82 2 3 81 83 1 0 68 84 1 0 55 85 1 0 50 86 1 0 37 87 1 0 30 88 1 0 23 89 1 0 16 90 1 0 13 91 1 0 6 92 1 0 82 5 1 0 49 41 1 0 67 63 1 0 80 72 1 0 49 44 1 0 80 75 1 0 1 93 1 0 1 94 1 0 1 95 1 0 2 96 1 0 3 97 1 0 3 98 1 0 3 99 1 0 4100 1 0 4101 1 0 5102 1 1 8103 1 1 9104 1 0 9105 1 0 11106 1 0 12107 1 0 15108 1 0 15109 1 0 18110 1 1 19111 1 0 19112 1 0 22113 1 0 25114 1 1 26115 1 0 26116 1 0 28117 1 0 29118 1 0 32119 1 1 33120 1 0 33121 1 0 35122 1 0 36123 1 0 39124 1 1 40125 1 0 40126 1 0 42127 1 0 43128 1 0 45129 1 0 46130 1 0 47131 1 0 48132 1 0 52133 1 1 53134 1 0 53135 1 0 54136 1 0 57137 1 1 58138 1 6 59139 1 0 59140 1 0 59141 1 0 60142 1 0 64143 1 0 64144 1 0 65145 1 0 65146 1 0 66147 1 0 66148 1 0 67149 1 1 70150 1 1 71151 1 0 71152 1 0 73153 1 0 74154 1 0 76155 1 0 77156 1 0 78157 1 0 79158 1 0 83159 1 0 84160 1 0 85161 1 0 86162 1 0 87163 1 0 88164 1 0 89165 1 0 90166 1 0 91167 1 0 92168 1 0 M END

Standard InCHIKey	AFDPMSAJJZIIQX-DMGAWOCMSA-N
Standard InCHI	InChI=1S/C58H76N16O18/c1-26(2)15-34-50(84)68-37(18-43(59)77)49(83)64-24-46(80)65-40(21-47(81)82)55(89)70-39(20-45(61)79)54(88)69-38(19-44(60)78)53(87)67-35(16-28-22-62-32-11-6-4-9-30(28)32)52(86)72-41(25-75)56(90)73-48(27(3)76)58(92)74-14-8-13-42(74)57(91)71-36(51(85)66-34)17-29-23-63-33-12-7-5-10-31(29)33/h4-7,9-12,22-23,26-27,34-42,48,62-63,75-76H,8,13-21,24-25H2,1-3H3,(H2,59,77)(H2,60,78)(H2,61,79)(H,64,83)(H,65,80)(H,66,85)(H,67,87)(H,68,84)(H,69,88)(H,70,89)(H,71,91)(H,72,86)(H,73,90)(H,81,82)/t27-,34+,35+,36+,37+,38+,39+,40+,41+,42+,48+/m1/s1
SMILES	CC(C)C[C@H]1C(=N[C@@H](CC(=N)O)C(=NCC(=N[C@@H](CC(=O)O)C(=N[C@@H](CC(=N)O)C(=N[C@@H](CC(=N)O)C(=N[C@@H](Cc2c[nH]c3ccccc23)C(=N[C@@H](CO)C(=N[C@@H]([C@@H](C)O)C(=O)N2CCC[C@H]2C(=N[C@@H](Cc2c[nH]c3ccccc23)C(=N1)O)O)O)O)O)O)O)O)O)O

Calculated Properties

Physi-Chem Properties

Molecular Weight:	1284.55	Volume:	1233.919 ? Van der Waals volume.
Dense:	1.041	LogP:	-3.317 ? The logarithm of the n-octanol/water distribution coefficients.
logD7.4:	-2.04 ? The logarithm of the n-octanol/water distribution coefficient at pH=7.4.	LogS:	-4.164 ? The logarithm of aqueous solubility value.
Rotatable Bonds:	16.0	Rigid Bonds:	62.0
TPSA:	587.79 ? Topological Polar Surface Area.	H-Bond Acceptor:	34.0
H-Bond Donor:	21.0	Rings:	6.0
Heavy Atoms:	34.0

MedChem Properties

QED Drug-Likeness Score:	0.052	GASA:	1.0 ? GASA represents the probability of being difficult to synthesize, ranging from 0 to 1.
Synthetic Accessibility Score:	7.941	Fsp³:	0.466
MCE-18:	173.129 ? 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:	0.562	Fluc inhibitor:	0.347 ? The fluc inhibitor value is the probability of being fLuc inhibitors, within the range of 0 to 1.
Blue fluorescence:	0.188 ? The blue fluorescence value is the probability of being blue fluorescence, within the range of 0 to 1	Green fluorescence:	0.942 ? The green fluorescence value is the probability of being green fluorescence, within the range of 0 to 1
Reactive compounds:	0.027	Promiscuous compounds:	0.244

ADMET Properties (ADMETlab3.0)

ADMET: Absorption

Caco-2 Permeability:	-6.389	MDCK Permeability:	-4.992
Pgp-inhibitor:	0.366	Pgp-substrate:	1.0
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):	0.998
20% Bioavailability (F20%):	1.0	30% Bioavailability (F30%):	1.0
50% Bioavailability (F50%):	1.0

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.0	MRP1:	0.597
Plasma Protein Binding (PPB):	38.289%	Volume Distribution (VD):	-0.583
Fu:	57.337% ? The fraction unbound in plasms.	OATP1B1 inhibitor:	1.0
OATP1B3 inhibitor:	1.0	BCRP inhibitor:	0.001
BSEP inhibitor:	0.938

ADMET: Metabolism

CYP1A2-inhibitor:	0.0	CYP1A2-substrate:	0.0
CYP2C19-inhibitor:	0.0	CYP2C19-substrate:	0.0
CYP2C9-inhibitor:	1.0	CYP2C9-substrate:	0.0
CYP2D6-inhibitor:	0.005	CYP2D6-substrate:	0.0
CYP3A4-inhibitor:	0.002	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):

-0.298

Half-life (T1/2):

3.797

ADMET: Toxicity

hERG Blockers:	0.0	hERG Blockers (10um):	0.0
Human Hepatotoxicity (H-HT):	1.0	Drug-induced Liver Injury (DILI):	1.0
AMES Toxicity:	0.01	Rat Oral Acute Toxicity:	0.888
Maximum Recommended Daily Dose:	0.068	Skin Sensitization:	1.0
Carcinogencity:	0.989	Eye Corrosion:	0.0
Eye Irritation:	0.0	Respiratory Toxicity:	0.114
Drug-induced Neurotoxicity:	0.001	Ototoxicity:	1.0
Hematotoxicity:	0.643	Drug-induced Nephrotoxicity:	1.0
Genotoxicity:	1.0	RPMI-8226 Immunitoxicity:	0.0
A549 Cytotoxicity:	0.0	Hek293 Cytotoxicity:	0.0
BCF:	0.016 ? 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:	2.846 ? 48 hour Tetrahymena pyriformis IGC50. The unit of IGC50 is -log10[(mg/L)/(1000*MW)].
LC50DM:	4.662 ? 48 hour Daphnia magna LC50. The unit of LC50DM is -log10[(mg/L)/(1000*MW)].	LC50FM:	3.738 ? 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
NPO3288	Microcystis aeruginosa	Species	Microcystaceae	Bacteria	n.a.	n.a.	n.a.	PMID[11000050]
NPO3288	Microcystis aeruginosa	Species	Microcystaceae	Bacteria	n.a.	n.a.	n.a.	PMID[11374973]
NPO3288	Microcystis aeruginosa	Species	Microcystaceae	Bacteria	n.a.	Einan Reservoir in Israel	n.a.	PMID[12141855]
NPO3288	Microcystis aeruginosa	Species	Microcystaceae	Bacteria	n.a.	n.a.	n.a.	PMID[12141855]
NPO3288	Microcystis aeruginosa	Species	Microcystaceae	Bacteria	n.a.	n.a.	n.a.	PMID[18163584]
NPO3288	Microcystis aeruginosa	Species	Microcystaceae	Bacteria	n.a.	n.a.	n.a.	PMID[18558743]
NPO3288	Microcystis aeruginosa	Species	Microcystaceae	Bacteria	n.a.	n.a.	n.a.	PMID[18973386]
NPO3288	Microcystis aeruginosa	Species	Microcystaceae	Bacteria	water bloom of the cyanobacterium Microcystis aeruginosa	n.a.	n.a.	PMID[19650639]
NPO3288	Microcystis aeruginosa	Species	Microcystaceae	Bacteria	bloom material	Lake Kinneret, Israel	n.a.	PMID[22280481]
NPO3288	Microcystis aeruginosa	Species	Microcystaceae	Bacteria	n.a.	Kibbutz Geva, Israel	n.a.	PMID[23153007]
NPO3288	Microcystis aeruginosa	Species	Microcystaceae	Bacteria	n.a.	Water Reservoir near Kibbutz Hafetz Haim, Israel	n.a.	PMID[23718637]
NPO3288	Microcystis aeruginosa	Species	Microcystaceae	Bacteria	Bloom	n.a.	n.a.	PMID[24261937]
NPO3288	Microcystis aeruginosa	Species	Microcystaceae	Bacteria	n.a.	n.a.	n.a.	PMID[24642434]
NPO3288	Microcystis aeruginosa	Species	Microcystaceae	Bacteria	n.a.	n.a.	n.a.	PMID[24868986]
NPO3288	Microcystis aeruginosa	Species	Microcystaceae	Bacteria	n.a.	n.a.	n.a.	PMID[29405714]
NPO3288	Microcystis aeruginosa	Species	Microcystaceae	Bacteria	Bloom	n.a.	n.a.	PMID[29847132]
NPO3288	Microcystis aeruginosa	Species	Microcystaceae	Bacteria	n.a.	n.a.	n.a.	PMID[9249979]
NPO3288	Microcystis aeruginosa	Species	Microcystaceae	Bacteria	n.a.	n.a.	n.a.	PMID[9842728]
NPO3288	Microcystis aeruginosa	Species	Microcystaceae	Bacteria	n.a.	n.a.	n.a.	Database[Title]
NPO3288	Microcystis aeruginosa	Species	Microcystaceae	Bacteria	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	1

Activity Type	# Activity
Organism	1

Molecular-level activity

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference

In vitro activity

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	1.0	ug.mL-1	PMID[9249979]

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 NPC483985 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	20544
0.1-0.2	27653
0.2-0.3	1214
0.3-0.4	296
0.4-0.5	95
0.5-0.6	49
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	0

Similarity Score	Similarity Level	Natural Product ID
0.7685	Intermediate Similarity	NPC155143
0.6545	Remote Similarity	NPC293917
0.6486	Remote Similarity	NPC107077
0.6486	Remote Similarity	NPC483341
0.6316	Remote Similarity	NPC223791
0.6316	Remote Similarity	NPC479141
0.5943	Remote Similarity	NPC314603
0.5893	Remote Similarity	NPC213629
0.5813	Remote Similarity	NPC486515
0.5811	Remote Similarity	NPC153400
0.5742	Remote Similarity	NPC486508
0.5734	Remote Similarity	NPC75634
0.5689	Remote Similarity	NPC477634
0.5688	Remote Similarity	NPC34779
0.5682	Remote Similarity	NPC489555
0.5682	Remote Similarity	NPC479574
0.566	Remote Similarity	NPC486503
0.5656	Remote Similarity	NPC479075
0.5649	Remote Similarity	NPC69843
0.5597	Remote Similarity	NPC485125
0.5583	Remote Similarity	NPC31385
0.5528	Remote Similarity	NPC162860
0.552	Remote Similarity	NPC479073
0.5489	Remote Similarity	NPC325976
0.5489	Remote Similarity	NPC326363
0.5448	Remote Similarity	NPC485785
0.5444	Remote Similarity	NPC477633
0.544	Remote Similarity	NPC479065
0.5419	Remote Similarity	NPC320968
0.5394	Remote Similarity	NPC489511
0.539	Remote Similarity	NPC486513
0.5385	Remote Similarity	NPC485244
0.5366	Remote Similarity	NPC110602
0.5366	Remote Similarity	NPC54420
0.5366	Remote Similarity	NPC479071
0.5361	Remote Similarity	NPC486506
0.5361	Remote Similarity	NPC485247
0.5361	Remote Similarity	NPC486514
0.5354	Remote Similarity	NPC479076
0.5333	Remote Similarity	NPC477635
0.5329	Remote Similarity	NPC329847
0.5312	Remote Similarity	NPC479066
0.5301	Remote Similarity	NPC484965
0.5235	Remote Similarity	NPC329855
0.5196	Remote Similarity	NPC479082
0.5169	Remote Similarity	NPC479083
0.5167	Remote Similarity	NPC171317
0.5154	Remote Similarity	NPC75726
0.5139	Remote Similarity	NPC486283
0.5115	Remote Similarity	NPC329843
0.5108	Remote Similarity	NPC479872
0.5079	Remote Similarity	NPC480594
0.5056	Remote Similarity	NPC486517
0.5038	Remote Similarity	NPC100321
0.5035	Remote Similarity	NPC483986

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC483985 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.5 or Top200).

range	Tanimoto Coefficient
0-0.1	3372
0.1-0.2	5492
0.2-0.3	244
0.3-0.4	28
0.4-0.5	9
0.5-0.6	3
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
0.6545	Remote Similarity	NPD7621	Clinical (unspecified phase)
0.5556	Remote Similarity	NPD7711	Discontinued
0.5401	Remote Similarity	NPD7970	Phase 4
0.5401	Remote Similarity	NPD7971	Clinical (unspecified phase)

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