NPASS Compound

Natural Product: NPC480419

Natural Product ID	NPC480419
Common Name ? The InCHIKey will be temporarily assigned as the "Common Name" if no IUPAC name or alternative short name is available.	OQQNUYZCCRCGQK-PHWDVUOMSA-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 173182 0 0 0 0 0 0 0 0999 V2000 8.2042 -0.6936 2.0574 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5485 -0.4278 0.6154 C 0 0 1 0 0 0 0 0 0 0 0 0 9.9142 -0.9453 0.3057 C 0 0 1 0 0 0 0 0 0 0 0 0 9.9776 -2.3290 -0.2405 C 0 0 2 0 0 0 0 0 0 0 0 0 8.7595 -2.6490 -1.0693 C 0 0 2 0 0 0 0 0 0 0 0 0 7.5358 -2.2356 -0.2981 C 0 0 1 0 0 0 0 0 0 0 0 0 7.5582 -0.8292 -0.2786 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3568 -2.7606 -0.7538 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6312 -3.4854 0.1557 C 0 0 2 0 0 0 0 0 0 0 0 0 5.6005 -4.9406 -0.3300 C 0 0 2 0 0 0 0 0 0 0 0 0 4.3447 -5.6308 0.1573 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8658 -5.0046 1.4542 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6169 -3.6487 1.3492 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1863 -3.0585 0.2303 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9828 -1.6733 0.3051 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2919 -0.9544 -0.6601 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8677 -1.6704 -1.6355 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0381 0.5096 -0.6158 C 0 0 2 0 0 0 0 0 0 0 0 0 4.3746 1.1699 -0.4352 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8730 1.1237 0.9767 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9706 1.7246 2.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4951 3.0058 2.6129 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6876 0.7846 3.1533 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6585 2.1017 1.2911 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1897 0.8830 0.5649 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7210 0.8446 0.2971 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0213 0.4641 1.3076 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4896 0.3517 1.2719 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0046 1.1426 0.1368 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5278 1.2649 0.0774 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.2282 -0.0190 0.1975 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9393 2.0815 1.3099 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3343 2.5779 1.2884 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.0834 2.4616 -0.0162 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.1448 2.8483 -1.1018 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6986 2.7289 -2.5043 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9826 4.3849 -0.9342 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8206 2.1592 -1.0754 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4303 1.4656 -2.3366 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8872 1.5140 -2.3518 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3267 0.7900 -1.1280 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4507 -0.6821 -1.5199 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1337 1.2090 -0.9905 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2823 2.6978 -1.3062 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9753 0.5286 -2.0606 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4270 0.8709 -1.9380 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8156 1.3248 -0.1707 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.1751 1.4217 -0.1876 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.8614 0.7130 -1.3276 C 0 0 1 0 0 0 0 0 0 0 0 0 -10.3269 1.0906 -1.3310 C 0 0 2 0 0 0 0 0 0 0 0 0 -10.8033 1.6791 -0.0317 C 0 0 1 0 0 0 0 0 0 0 0 0 -10.0180 1.3354 1.1637 C 0 0 1 0 0 0 0 0 0 0 0 0 -10.7473 0.7136 2.2898 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.9498 -0.5848 2.3969 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.6356 -1.3076 1.5194 C 0 0 1 0 0 0 0 0 0 0 0 0 -10.8567 -2.5607 1.1067 C 0 0 1 0 0 0 0 0 0 0 0 0 -11.5628 -3.1636 -0.0781 C 0 0 2 0 0 0 0 0 0 0 0 0 -12.9886 -3.4921 0.3531 C 0 0 2 0 0 0 0 0 0 0 0 0 -13.6109 -2.2753 1.0277 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.8311 -1.8472 2.0950 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.9301 -4.4940 1.3078 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.9343 -4.3746 -0.3993 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.5631 -2.1824 0.8488 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.7531 0.7954 0.9627 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.8624 3.1108 -0.2155 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.1543 0.0795 -1.7946 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.2711 0.8378 -2.5500 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0327 2.1261 2.3893 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3453 -5.7029 -0.7997 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6942 -5.6383 0.1657 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7929 -4.0080 -1.3542 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0697 -3.2983 0.7700 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6467 -0.0942 -0.5202 O 0 0 0 0 0 0 0 0 0 0 0 0 11.7954 0.3874 0.1094 C 0 0 1 0 0 0 0 0 0 0 0 0 13.0478 0.1411 -0.6620 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1117 1.1883 -0.4148 C 0 0 2 0 0 0 0 0 0 0 0 0 13.5598 2.5816 -0.7352 C 0 0 1 0 0 0 0 0 0 0 0 0 12.0464 2.4082 -0.8668 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6326 1.7563 0.2901 O 0 0 0 0 0 0 0 0 0 0 0 0 13.7545 3.4298 0.3685 O 0 0 0 0 0 0 0 0 0 0 0 0 15.1638 0.9319 -1.2919 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5381 0.1588 2.7206 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1371 -0.8418 2.2615 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7826 -1.5702 2.4456 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6049 0.6959 0.5058 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4879 -0.9724 1.2797 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8623 -2.4122 -0.9301 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8160 -2.0423 -2.0206 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6742 -2.5878 0.7662 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0984 -3.4866 1.1342 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6115 -5.0088 -1.4314 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6179 -6.6788 0.4042 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9636 -5.4888 1.8303 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6919 -5.1193 2.1964 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6531 -3.3988 -0.6895 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3970 2.2118 -0.8106 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1155 0.5672 -1.0356 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1940 0.0898 1.2607 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8288 1.7272 0.9896 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5133 2.7610 3.0180 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6530 3.8012 1.8706 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8247 3.2810 3.4429 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0521 -0.2289 2.8084 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5850 0.7280 3.2724 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2185 1.0562 4.0795 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9296 2.3370 2.0758 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9128 2.9779 0.7125 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4276 0.0550 1.3209 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4499 0.1931 2.2912 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8770 0.7072 2.2550 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7107 -0.7345 1.2597 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6935 2.2114 0.3599 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5071 -0.8515 0.4693 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9268 -0.1031 1.0890 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7681 -0.3966 -0.6654 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7774 1.4450 2.2282 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1511 2.8725 1.3904 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2362 3.6952 1.4853 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8735 3.2772 0.0407 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7578 3.1255 -2.5515 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1312 3.4435 -3.1375 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6720 1.6853 -2.8741 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9858 4.7699 -0.7073 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3173 4.6118 -0.0992 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6571 4.8269 -1.9014 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0675 3.0062 -0.9596 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8149 0.4588 -2.4565 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7011 2.0190 -3.2740 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5889 1.0208 -3.2722 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6981 2.6088 -2.3208 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9074 -1.3651 -0.8815 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5391 -0.9028 -1.6557 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0669 -0.8085 -2.5583 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3075 3.0084 -1.0136 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2984 2.7743 -2.4139 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4981 3.3165 -0.8437 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6360 0.9414 -3.0287 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8353 -0.5532 -2.0457 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9299 0.3315 -2.7648 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6227 1.9394 -2.1309 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5610 2.4578 -0.0988 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8454 -0.3871 -1.0785 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4123 1.9074 -2.1124 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.8814 1.4328 0.0769 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7356 2.3990 1.6121 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.7801 1.2278 2.3833 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2941 1.0662 3.2992 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.9928 -0.7381 0.6568 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9416 -3.2508 1.9807 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.5359 -2.4632 -0.9126 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.6085 -3.7427 -0.5113 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.7336 -1.4637 0.2869 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.6310 -2.5714 1.3415 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.8089 -4.8110 1.5840 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9914 -4.9425 0.4148 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9924 -2.2642 1.6662 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0393 3.4625 0.7073 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.6204 0.2662 -2.6264 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6109 0.1392 -2.6833 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4350 1.2564 2.3411 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8857 -6.5762 -0.8109 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6309 -5.8436 1.1308 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0396 -4.1985 -1.9703 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7317 -3.9754 0.4978 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8840 -0.0374 1.1379 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8984 0.0448 -1.7602 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5149 -0.8381 -0.3537 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4448 1.1650 0.6406 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0024 2.9989 -1.6417 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5594 3.4206 -0.9500 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8715 1.8034 -1.7752 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9812 3.3448 1.0019 H 0 0 0 0 0 0 0 0 0 0 0 0 15.9852 1.4469 -1.0108 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 6 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 18 16 1 6 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 21 23 1 0 21 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 6 30 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 35 37 1 0 35 38 1 0 38 39 1 0 39 40 1 0 40 41 1 0 41 42 1 6 41 43 1 0 43 44 1 6 43 45 1 0 45 46 1 0 34 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 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 52 64 1 0 51 65 1 0 50 66 1 0 49 67 1 0 33 68 1 0 11 69 1 0 10 70 1 0 5 71 1 0 4 72 1 0 3 73 1 0 73 74 1 0 74 75 1 0 75 76 1 0 76 77 1 0 77 78 1 0 78 79 1 0 77 80 1 0 76 81 1 0 7 2 1 0 14 9 1 0 46 18 1 0 64 48 1 0 79 74 1 0 25 18 1 0 43 26 1 0 60 55 1 0 41 29 1 0 38 30 1 0 1 82 1 0 1 83 1 0 1 84 1 0 2 85 1 1 3 86 1 1 4 87 1 6 5 88 1 6 6 89 1 1 9 90 1 1 10 91 1 6 11 92 1 1 12 93 1 0 12 94 1 0 14 95 1 6 19 96 1 0 19 97 1 0 20 98 1 0 20 99 1 0 22100 1 0 22101 1 0 22102 1 0 23103 1 0 23104 1 0 23105 1 0 24106 1 0 24107 1 0 25108 1 1 27109 1 0 28110 1 0 28111 1 0 29112 1 1 31113 1 0 31114 1 0 31115 1 0 32116 1 0 32117 1 0 33118 1 1 34119 1 1 36120 1 0 36121 1 0 36122 1 0 37123 1 0 37124 1 0 37125 1 0 38126 1 1 39127 1 0 39128 1 0 40129 1 0 40130 1 0 42131 1 0 42132 1 0 42133 1 0 44134 1 0 44135 1 0 44136 1 0 45137 1 0 45138 1 0 46139 1 0 46140 1 0 48141 1 1 49142 1 1 50143 1 6 51144 1 1 52145 1 1 53146 1 0 53147 1 0 55148 1 6 56149 1 1 57150 1 6 58151 1 6 59152 1 0 59153 1 0 61154 1 0 62155 1 0 63156 1 0 65157 1 0 66158 1 0 67159 1 0 68160 1 0 69161 1 0 70162 1 0 71163 1 0 72164 1 0 74165 1 1 75166 1 0 75167 1 0 76168 1 1 77169 1 6 78170 1 0 78171 1 0 80172 1 0 81173 1 0 M END

Standard InCHIKey	OQQNUYZCCRCGQK-PHWDVUOMSA-N
Standard InCHI	InChI=1S/C57H92O24/c1-24-44(78-35-17-27(58)29(60)20-72-35)40(67)43(70)48(76-24)79-45-37(64)31(62)22-74-50(45)81-51(71)57-15-13-52(2,3)18-26(57)25-9-10-34-54(6)19-28(59)46(53(4,5)33(54)11-12-56(34,8)55(25,7)14-16-57)80-49-42(69)39(66)38(65)32(77-49)23-75-47-41(68)36(63)30(61)21-73-47/h9,24,26-50,58-70H,10-23H2,1-8H3/t24-,26-,27+,28-,29+,30-,31+,32+,33-,34+,35-,36-,37-,38+,39-,40-,41+,42+,43+,44-,45+,46-,47-,48-,49-,50-,54-,55+,56+,57-/m0/s1
SMILES	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]1[C@H]([C@@H](CO[C@H]1OC(=O)[C@@]12CCC(C)(C)C[C@H]2C2=CC[C@@H]3[C@@]4(C)C[C@@H]([C@@H](C(C)(C)[C@@H]4CC[C@@]3(C)[C@]2(C)CC1)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO[C@H]2[C@@H]([C@H]([C@H](CO2)O)O)O)O1)O)O)O)O)O)O)O)O)O[C@H]1C[C@H]([C@@H](CO1)O)O

Calculated Properties

Physi-Chem Properties

Molecular Weight:	1160.6	Volume:	1114.556 ? Van der Waals volume.
Dense:	1.041	LogP:	1.408 ? The logarithm of the n-octanol/water distribution coefficients.
logD7.4:	1.997 ? The logarithm of the n-octanol/water distribution coefficient at pH=7.4.	LogS:	-3.432 ? The logarithm of aqueous solubility value.
Rotatable Bonds:	12.0	Rigid Bonds:	57.0
TPSA:	372.36 ? Topological Polar Surface Area.	H-Bond Acceptor:	24.0
H-Bond Donor:	13.0	Rings:	10.0
Heavy Atoms:	24.0

MedChem Properties

QED Drug-Likeness Score:	0.065	GASA:	1.0 ? GASA represents the probability of being difficult to synthesize, ranging from 0 to 1.
Synthetic Accessibility Score:	7.185	Fsp³:	0.947
MCE-18:	213.622 ? 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:	0.793	Fluc inhibitor:	0.0 ? The fluc inhibitor value is the probability of being fLuc inhibitors, within the range of 0 to 1.
Blue fluorescence:	0.008 ? The blue fluorescence value is the probability of being blue fluorescence, within the range of 0 to 1	Green fluorescence:	0.0 ? The green fluorescence value is the probability of being green fluorescence, within the range of 0 to 1
Reactive compounds:	0.246	Promiscuous compounds:	0.098

ADMET Properties (ADMETlab3.0)

ADMET: Absorption

Caco-2 Permeability:	-6.452	MDCK Permeability:	-5.095
Pgp-inhibitor:	0.0	Pgp-substrate:	0.993
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):	0.769
20% Bioavailability (F20%):	0.869	30% Bioavailability (F30%):	1.0
50% Bioavailability (F50%):	1.0

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.0	MRP1:	0.031
Plasma Protein Binding (PPB):	73.396%	Volume Distribution (VD):	-0.336
Fu:	13.584% ? The fraction unbound in plasms.	OATP1B1 inhibitor:	1.0
OATP1B3 inhibitor:	1.0	BCRP inhibitor:	0.001
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:	0.052
CYP2B6-substrate:	0.0	CYP2C8-inhibitor:	0.944
HLM stability:	0.318 ? 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):

-0.511

Half-life (T1/2):

4.113

ADMET: Toxicity

hERG Blockers:	0.002	hERG Blockers (10um):	0.009
Human Hepatotoxicity (H-HT):	0.751	Drug-induced Liver Injury (DILI):	0.964
AMES Toxicity:	0.974	Rat Oral Acute Toxicity:	0.002
Maximum Recommended Daily Dose:	0.004	Skin Sensitization:	1.0
Carcinogencity:	0.015	Eye Corrosion:	0.0
Eye Irritation:	0.0	Respiratory Toxicity:	0.001
Drug-induced Neurotoxicity:	0.0	Ototoxicity:	1.0
Hematotoxicity:	0.458	Drug-induced Nephrotoxicity:	0.998
Genotoxicity:	0.432	RPMI-8226 Immunitoxicity:	0.527
A549 Cytotoxicity:	0.96	Hek293 Cytotoxicity:	0.502
BCF:	1.807 ? 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:	3.808 ? 48 hour Tetrahymena pyriformis IGC50. The unit of IGC50 is -log10[(mg/L)/(1000*MW)].
LC50DM:	5.414 ? 48 hour Daphnia magna LC50. The unit of LC50DM is -log10[(mg/L)/(1000*MW)].	LC50FM:	4.602 ? 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
NPO28688	Aster tataricus	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	PMID[30931559]
NPO28688	Aster tataricus	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO28688	Aster tataricus	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO28688	Aster tataricus	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO28688	Aster tataricus	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO28688	Aster tataricus	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO28688	Aster tataricus	Species	Asteraceae	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
IC50	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
NPT113	Cell line	RAW264.7	Mus musculus	IC50	>	50000.0	nM	PMID[30931559]

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 NPC480419 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	24014
0.1-0.2	22285
0.2-0.3	2700
0.3-0.4	499
0.4-0.5	237
0.5-0.6	85
0.6-0.7	29
0.7-0.8	0
0.8-0.85	0
0.85-0.9	1
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Natural Product ID
0.8624	High Similarity	NPC480423
0.7692	Intermediate Similarity	NPC480418
0.6797	Remote Similarity	NPC480417
0.6641	Remote Similarity	NPC224381
0.6577	Remote Similarity	NPC480420
0.6562	Remote Similarity	NPC70809
0.6429	Remote Similarity	NPC13998
0.6417	Remote Similarity	NPC815
0.6379	Remote Similarity	NPC63159
0.6349	Remote Similarity	NPC57484
0.6311	Remote Similarity	NPC60557
0.6311	Remote Similarity	NPC67857
0.6194	Remote Similarity	NPC480422
0.6179	Remote Similarity	NPC76972
0.6179	Remote Similarity	NPC469782
0.6179	Remote Similarity	NPC204414
0.616	Remote Similarity	NPC135904
0.6154	Remote Similarity	NPC236638
0.6154	Remote Similarity	NPC294453
0.6116	Remote Similarity	NPC295823
0.6116	Remote Similarity	NPC174720
0.6116	Remote Similarity	NPC475467
0.6103	Remote Similarity	NPC480421
0.6071	Remote Similarity	NPC297950
0.6066	Remote Similarity	NPC104137
0.6066	Remote Similarity	NPC26626
0.6033	Remote Similarity	NPC481079
0.6032	Remote Similarity	NPC123199
0.6031	Remote Similarity	NPC202828
0.6031	Remote Similarity	NPC119592
0.6028	Remote Similarity	NPC472268
0.5984	Remote Similarity	NPC241909
0.5948	Remote Similarity	NPC295371
0.5878	Remote Similarity	NPC41061
0.5878	Remote Similarity	NPC227551
0.5873	Remote Similarity	NPC79643
0.5809	Remote Similarity	NPC102505
0.5809	Remote Similarity	NPC488514
0.5794	Remote Similarity	NPC300419
0.5789	Remote Similarity	NPC305981
0.575	Remote Similarity	NPC488526
0.5746	Remote Similarity	NPC261506
0.5746	Remote Similarity	NPC309223
0.5746	Remote Similarity	NPC4328
0.5746	Remote Similarity	NPC144644
0.5746	Remote Similarity	NPC170407
0.5739	Remote Similarity	NPC48499
0.5714	Remote Similarity	NPC112352
0.5703	Remote Similarity	NPC475899
0.5692	Remote Similarity	NPC488560
0.5672	Remote Similarity	NPC481081
0.5649	Remote Similarity	NPC85154
0.5649	Remote Similarity	NPC481080
0.563	Remote Similarity	NPC298034
0.563	Remote Similarity	NPC71065
0.563	Remote Similarity	NPC473343
0.563	Remote Similarity	NPC37860
0.563	Remote Similarity	NPC469946
0.5629	Remote Similarity	NPC472269
0.562	Remote Similarity	NPC250247
0.5597	Remote Similarity	NPC293330
0.5593	Remote Similarity	NPC480424
0.558	Remote Similarity	NPC68767
0.5564	Remote Similarity	NPC286457
0.5556	Remote Similarity	NPC481078
0.5528	Remote Similarity	NPC488517
0.5508	Remote Similarity	NPC139894
0.5468	Remote Similarity	NPC293031
0.5462	Remote Similarity	NPC150400
0.5462	Remote Similarity	NPC165204
0.5448	Remote Similarity	NPC473452
0.5433	Remote Similarity	NPC31838
0.542	Remote Similarity	NPC155410
0.541	Remote Similarity	NPC104071
0.5403	Remote Similarity	NPC297263
0.5385	Remote Similarity	NPC29069
0.5379	Remote Similarity	NPC100639
0.5366	Remote Similarity	NPC102439
0.5308	Remote Similarity	NPC475287
0.5294	Remote Similarity	NPC258617
0.5276	Remote Similarity	NPC301449
0.5276	Remote Similarity	NPC601290
0.5263	Remote Similarity	NPC475160
0.5263	Remote Similarity	NPC470218
0.5263	Remote Similarity	NPC473714
0.5259	Remote Similarity	NPC473386
0.5255	Remote Similarity	NPC43550
0.5242	Remote Similarity	NPC164389
0.5242	Remote Similarity	NPC232237
0.5224	Remote Similarity	NPC471577
0.5221	Remote Similarity	NPC110633
0.5214	Remote Similarity	NPC142151
0.5194	Remote Similarity	NPC187290
0.5175	Remote Similarity	NPC8524
0.5159	Remote Similarity	NPC222580
0.5159	Remote Similarity	NPC475504
0.5152	Remote Similarity	NPC192600
0.5147	Remote Similarity	NPC476068
0.5145	Remote Similarity	NPC65105
0.5139	Remote Similarity	NPC33012
0.512	Remote Similarity	NPC480475
0.5118	Remote Similarity	NPC488515
0.5116	Remote Similarity	NPC96641
0.5116	Remote Similarity	NPC163183
0.5106	Remote Similarity	NPC478823
0.5106	Remote Similarity	NPC220160
0.5106	Remote Similarity	NPC267694
0.5105	Remote Similarity	NPC153673
0.5105	Remote Similarity	NPC51099
0.5102	Remote Similarity	NPC489208
0.5083	Remote Similarity	NPC179434
0.5079	Remote Similarity	NPC235438
0.5072	Remote Similarity	NPC471580
0.5072	Remote Similarity	NPC470876
0.5037	Remote Similarity	NPC191827
0.5036	Remote Similarity	NPC237191

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC480419 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.5 or Top200).

range	Tanimoto Coefficient
0-0.1	7764
0.1-0.2	1351
0.2-0.3	34
0.3-0.4	1
0.4-0.5	0
0.5-0.6	0
0.6-0.7	0
0.7-0.8	0
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
		NPD

Bioactivity similarity

Similar Natural Products in NPASS

Similarity level is defined by Bioactivity similarity was calculated based on bioactivity descriptors of compounds. The bioactivity descriptors were calculated by a recently developed AI algorithm Chemical Checker (CC) [Nature Biotechnology, 38:1087–1096, 2020; Nature Communications, 12:3932, 2021], which evaluated bioactivity similarities at five levels:
☉ A: chemistry similarity;
☉ B: biological targets similarity;
☉ C: networks similarity;
☉ D: cell-based bioactivity similarity;
☉ E: similarity based on clinical data.
Those 5 categories of CC bioactivity descriptors were calculated and then subjected to manifold projection using UMAP algorithm, to project all NPs on a 2-Dimensional space. The current NP was highlighted with a small circle in the 2-D map. Below figures: left-to-right, A-to-E.

A: chemistry similarity

B: biological targets similarity

C: networks similarity

D: cell-based bioactivity similarity

E: similarity based on clinical data