NPASS Compound

Natural Product: NPC210926

Natural Product ID	NPC210926
Common Name ? The InCHIKey will be temporarily assigned as the "Common Name" if no IUPAC name or alternative short name is available.	SHUUAUOAWODYLP-FUEATBHYSA-N
IUPAC Name	n.a.
Synonyms
Synthetic Gene Cluster	n.a.
ChEMBL Identifier	n.a.
PubChem CID	21591283
Chemical Classification	CHEMONTID:0000000 [Organic compounds] [CHEMONTID:0000012] Lipids and lipid-like molecules [CHEMONTID:0000259] Prenol lipids [CHEMONTID:0002049] Terpene glycosides [CHEMONTID:0001580] Triterpene glycosides [CHEMONTID:0002358] Triterpene saponins

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 204214 0 0 0 0 0 0 0 0999 V2000 13.2687 3.6068 2.3157 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9303 4.5768 1.2133 C 0 0 1 0 0 0 0 0 0 0 0 0 14.1876 4.8806 0.4283 C 0 0 1 0 0 0 0 0 0 0 0 0 13.9460 4.5539 -1.0109 C 0 0 2 0 0 0 0 0 0 0 0 0 13.5181 3.0845 -1.0847 C 0 0 2 0 0 0 0 0 0 0 0 0 12.3261 2.9131 -0.1717 C 0 0 1 0 0 0 0 0 0 0 0 0 11.9111 4.1112 0.3842 O 0 0 0 0 0 0 0 0 0 0 0 0 11.3314 2.2338 -0.8639 O 0 0 0 0 0 0 0 0 0 0 0 0 11.0528 0.9990 -0.3343 C 0 0 1 0 0 0 0 0 0 0 0 0 9.6093 0.8981 0.1007 C 0 0 2 0 0 0 0 0 0 0 0 0 9.4993 0.5675 1.5729 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8392 0.0815 -0.7110 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2294 -1.2328 -0.7529 C 0 0 2 0 0 0 0 0 0 0 0 0 10.7224 -1.3846 -0.9986 C 0 0 1 0 0 0 0 0 0 0 0 0 11.3371 -0.0515 -1.3919 C 0 0 2 0 0 0 0 0 0 0 0 0 12.7112 -0.2356 -1.4927 O 0 0 0 0 0 0 0 0 0 0 0 0 11.3882 -1.9542 0.0839 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5189 -1.8991 -1.7735 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7758 -2.9579 -1.2831 C 0 0 2 0 0 0 0 0 0 0 0 0 8.3752 -4.2911 -1.7542 C 0 0 2 0 0 0 0 0 0 0 0 0 7.7430 -4.7441 -3.0268 C 0 0 1 0 0 0 0 0 0 0 0 0 6.2497 -4.7194 -2.9172 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6512 -6.0955 -3.1793 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1038 -6.9592 -2.1960 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8633 -4.2495 -1.6732 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3167 -2.9164 -1.5918 C 0 0 1 0 0 0 0 0 0 0 0 0 5.5366 -2.1153 -0.7555 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7491 -1.0880 -1.1983 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7532 -0.8901 -2.4591 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9439 -0.2671 -0.2554 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9025 0.5778 0.5490 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8219 -0.2419 1.3668 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1249 -1.1706 2.2877 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7486 -2.5545 2.3786 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3017 -0.5958 3.7182 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6648 -1.2319 2.0621 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1608 -1.1250 0.6499 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7049 -0.7982 0.7715 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9657 -1.2326 1.7917 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4740 -0.9689 2.0042 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1543 -0.5430 0.7737 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6153 -0.9215 0.6549 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9362 -2.3414 0.8837 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3072 -0.1345 1.7875 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9389 1.1273 1.2932 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0527 0.8634 0.2603 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.6026 -0.1435 -0.7279 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.7909 0.4431 -2.1565 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3963 -1.3762 -0.7020 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7197 -1.0741 -1.0104 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1175 -0.2990 -0.6048 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4223 -0.8328 -1.8194 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9728 -0.3728 -1.7225 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3409 -0.8009 -0.4308 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1125 -2.2276 -0.6276 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9422 0.0242 -0.2337 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6365 1.3949 0.3208 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7584 0.1722 -1.4539 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1273 0.6559 -1.1540 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2477 0.6479 0.9392 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1159 1.7011 0.8048 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.5737 1.4673 0.8517 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.2395 2.8207 0.5639 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.3097 3.9647 0.7425 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.2493 3.8085 1.7507 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.6309 4.4649 3.0508 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0331 5.6422 2.9964 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.5357 3.7872 4.2378 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8477 2.5384 1.9968 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.7245 4.3832 -0.4608 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.3062 2.9534 1.4427 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.0449 0.4518 0.0826 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.7317 -0.4856 0.8389 C 0 0 1 0 0 0 0 0 0 0 0 0 -11.1409 -0.6770 0.4000 C 0 0 1 0 0 0 0 0 0 0 0 0 -11.8452 -1.4082 1.5565 C 0 0 2 0 0 0 0 0 0 0 0 0 -10.8379 -2.0196 2.4594 C 0 0 2 0 0 0 0 0 0 0 0 0 -9.5943 -2.5357 1.8258 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.6863 -3.9538 1.3705 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1705 -4.8021 2.3673 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.1103 -1.7313 0.7922 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.4717 -3.1468 3.0500 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.7715 -2.3324 1.0707 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.7340 0.5367 0.1535 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.3022 0.6465 -1.1145 C 0 0 1 0 0 0 0 0 0 0 0 0 -13.7900 0.8510 -1.0470 C 0 0 1 0 0 0 0 0 0 0 0 0 -14.2953 1.1575 -2.4377 C 0 0 1 0 0 0 0 0 0 0 0 0 -13.6417 2.4338 -2.9213 C 0 0 2 0 0 0 0 0 0 0 0 0 -12.3646 2.7240 -2.1622 C 0 0 2 0 0 0 0 0 0 0 0 0 -11.5270 3.6532 -3.0034 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.6443 1.5903 -1.8547 O 0 0 0 0 0 0 0 0 0 0 0 0 -14.5328 3.4694 -2.6457 O 0 0 0 0 0 0 0 0 0 0 0 0 -14.0352 0.0881 -3.2782 O 0 0 0 0 0 0 0 0 0 0 0 0 -14.3923 -0.3409 -0.6541 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1944 -4.0011 -4.1269 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2228 -5.1978 -0.7196 O 0 0 0 0 0 0 0 0 0 0 0 0 14.6162 2.3342 -0.6614 O 0 0 0 0 0 0 0 0 0 0 0 0 15.1450 4.7149 -1.7115 O 0 0 0 0 0 0 0 0 0 0 0 0 14.5872 6.2064 0.5717 O 0 0 0 0 0 0 0 0 0 0 0 0 12.3418 3.1194 2.7143 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0324 2.8572 2.0119 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7065 4.1847 3.1521 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5899 5.5189 1.6789 H 0 0 0 0 0 0 0 0 0 0 0 0 15.0493 4.2498 0.7909 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1621 5.2297 -1.4079 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2653 2.8498 -2.1387 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6402 2.2295 0.6643 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6822 0.7706 0.5711 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1654 1.9264 -0.0121 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2426 1.4686 2.1964 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7779 -0.2093 1.8157 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5405 0.2896 1.9138 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0060 -1.7468 0.2016 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8560 -2.0657 -1.8621 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9575 0.2533 -2.3738 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1045 -0.7891 -0.7887 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7022 -2.2158 0.7542 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9197 -2.9623 -0.1849 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4581 -4.1076 -1.8861 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0521 -5.7970 -3.2179 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8248 -4.0583 -3.7293 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8985 -6.4567 -4.1911 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5382 -6.0352 -3.1338 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5579 -7.7112 -2.6413 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1892 -2.5129 -2.6325 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3467 1.3356 1.1481 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5516 1.1658 -0.1729 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5397 -0.7974 0.7434 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4934 0.4675 1.9597 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8182 -2.5366 2.0936 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7007 -2.9666 3.4073 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2318 -3.2820 1.7162 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3751 -0.6789 3.9401 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9101 0.4249 3.7801 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7870 -1.2971 4.4101 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3618 -2.2794 2.4263 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1450 -0.4792 2.7123 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2609 -2.1903 0.2395 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4960 -1.8518 2.5491 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8886 -1.8966 2.4683 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5187 -0.2207 2.8364 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2245 0.5986 0.8636 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6744 -2.5159 1.7276 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3609 -2.8840 0.0181 H 0 0 0 0 0 0 0 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1.8941 -0.2283 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5158 1.4117 1.4269 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5002 2.1021 0.1479 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2754 0.9662 -2.0913 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8324 -0.7134 -2.1014 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2132 1.6731 -0.7302 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6511 0.7578 -2.1544 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7431 2.3785 0.0121 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8740 1.2354 1.9232 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6781 2.8215 -0.4561 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9504 4.8477 1.0487 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3084 4.3905 1.4426 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5605 4.2522 5.1314 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4758 4.4692 -1.1132 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1279 3.6382 2.1576 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7611 -0.1935 1.9184 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1665 -1.3605 -0.4771 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.4185 -0.6258 2.0926 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6124 -1.3487 3.3161 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7936 -2.5069 2.6246 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3525 -4.0962 0.4969 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6996 -4.3801 1.0809 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4352 -5.6752 2.0421 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4522 -3.1172 4.0292 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.4713 -2.5543 1.7186 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.1256 -0.3371 -1.6210 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.0795 1.6926 -0.3937 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.4107 1.2804 -2.3920 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.4749 2.3855 -3.9981 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.6173 3.2384 -1.2041 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.1084 4.0518 -3.8552 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6562 3.1043 -3.4484 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1182 4.5006 -2.3787 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.4723 4.1223 -3.3881 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.1797 0.1737 -3.7527 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.9935 -1.1201 -1.1037 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0440 -3.5606 -3.8283 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4510 -4.6918 0.1211 H 0 0 0 0 0 0 0 0 0 0 0 0 15.4723 2.7213 -0.9036 H 0 0 0 0 0 0 0 0 0 0 0 0 15.0051 5.3001 -2.5031 H 0 0 0 0 0 0 0 0 0 0 0 0 15.5770 6.2919 0.5985 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 10 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 14 17 1 0 13 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 22 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 2 0 30 28 1 6 30 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 33 35 1 0 33 36 1 0 36 37 1 0 37 38 1 0 38 39 2 0 39 40 1 0 40 41 1 0 41 42 1 0 42 43 1 6 42 44 1 0 44 45 1 0 45 46 1 0 46 47 1 0 47 48 1 6 47 49 1 0 49 50 1 0 47 51 1 0 51 52 1 0 52 53 1 0 53 54 1 0 54 55 1 6 54 56 1 0 56 57 1 1 56 58 1 0 58 59 1 0 46 60 1 0 60 61 1 0 61 62 1 0 62 63 1 0 63 64 1 0 64 65 1 0 65 66 1 0 66 67 2 0 66 68 1 0 65 69 1 0 64 70 1 0 63 71 1 0 62 72 1 0 72 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 75 82 1 0 74 83 1 0 83 84 1 0 84 85 1 0 85 86 1 0 86 87 1 0 87 88 1 0 88 89 1 0 88 90 1 0 87 91 1 0 86 92 1 0 85 93 1 0 21 94 1 0 20 95 1 0 5 96 1 0 4 97 1 0 3 98 1 0 7 2 1 0 15 9 1 0 26 19 1 0 59 30 1 0 69 61 1 0 80 73 1 0 90 84 1 0 37 30 1 0 56 38 1 0 54 41 1 0 51 42 1 0 1 99 1 0 1100 1 0 1101 1 0 2102 1 1 3103 1 1 4104 1 6 5105 1 6 6106 1 1 9107 1 1 10108 1 1 11109 1 0 11110 1 0 11111 1 0 13112 1 1 14113 1 6 15114 1 6 16115 1 0 17116 1 0 19117 1 1 20118 1 6 21119 1 6 22120 1 6 23121 1 0 23122 1 0 24123 1 0 26124 1 6 31125 1 0 31126 1 0 32127 1 0 32128 1 0 34129 1 0 34130 1 0 34131 1 0 35132 1 0 35133 1 0 35134 1 0 36135 1 0 36136 1 0 37137 1 6 39138 1 0 40139 1 0 40140 1 0 41141 1 1 43142 1 0 43143 1 0 43144 1 0 44145 1 0 44146 1 0 45147 1 0 45148 1 0 46149 1 6 48150 1 0 48151 1 0 48152 1 0 49153 1 0 49154 1 0 50155 1 0 51156 1 1 52157 1 0 52158 1 0 53159 1 0 53160 1 0 55161 1 0 55162 1 0 55163 1 0 57164 1 0 57165 1 0 57166 1 0 58167 1 0 58168 1 0 59169 1 0 59170 1 0 61171 1 6 62172 1 1 63173 1 6 64174 1 1 65175 1 6 68176 1 0 70177 1 0 71178 1 0 73179 1 1 74180 1 6 75181 1 1 76182 1 1 77183 1 1 78184 1 0 78185 1 0 79186 1 0 81187 1 0 82188 1 0 84189 1 6 85190 1 1 86191 1 1 87192 1 6 88193 1 1 89194 1 0 89195 1 0 89196 1 0 91197 1 0 92198 1 0 93199 1 0 94200 1 0 95201 1 0 96202 1 0 97203 1 0 98204 1 0 M END

Standard InCHIKey	SHUUAUOAWODYLP-FUEATBHYSA-N
Standard InCHI	InChI=1S/C66H106O32/c1-24-34(70)38(74)45(81)54(87-24)93-48-26(3)89-56(47(83)44(48)80)96-51-41(77)37(73)30(22-68)91-58(51)98-60(86)66-18-16-61(4,5)20-28(66)27-10-11-32-62(6)14-13-33(63(7,23-69)31(62)12-15-65(32,9)64(27,8)17-19-66)92-59-52(43(79)42(78)49(94-59)53(84)85)97-57-50(40(76)36(72)29(21-67)90-57)95-55-46(82)39(75)35(71)25(2)88-55/h10,24-26,28-52,54-59,67-83H,11-23H2,1-9H3,(H,84,85)/t24-,25-,26-,28-,29+,30+,31+,32+,33-,34-,35-,36-,37+,38+,39+,40-,41-,42-,43-,44-,45+,46+,47+,48-,49-,50+,51+,52+,54-,55-,56-,57-,58-,59+,62-,63+,64+,65+,66-/m0/s1
SMILES	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]1[C@H](C)O[C@H]([C@@H]([C@@H]1O)O)O[C@@H]1[C@H]([C@@H]([C@@H](CO)O[C@H]1OC(=O)[C@@]12CCC(C)(C)C[C@H]2C2=CC[C@@H]3[C@@]4(C)CC[C@@H]([C@](C)(CO)[C@@H]4CC[C@@]3(C)[C@]2(C)CC1)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)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](C)O1)O)O)O)O)O)O)O)O

Calculated Properties

Physi-Chem Properties

Molecular Weight:	1410.67	Volume:	1329.348 ? Van der Waals volume.
Dense:	1.061	LogP:	-0.33 ? The logarithm of the n-octanol/water distribution coefficients.
logD7.4:	1.013 ? The logarithm of the n-octanol/water distribution coefficient at pH=7.4.	LogS:	-3.091 ? The logarithm of aqueous solubility value.
Rotatable Bonds:	17.0	Rigid Bonds:	64.0
TPSA:	509.04 ? Topological Polar Surface Area.	H-Bond Acceptor:	32.0
H-Bond Donor:	18.0	Rings:	11.0
Heavy Atoms:	32.0

MedChem Properties

QED Drug-Likeness Score:	0.04	GASA:	1.0 ? GASA represents the probability of being difficult to synthesize, ranging from 0 to 1.
Synthetic Accessibility Score:	7.777	Fsp³:	0.939
MCE-18:	244.75 ? 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:	0.704	Fluc inhibitor:	0.283 ? The fluc inhibitor value is the probability of being fLuc inhibitors, within the range of 0 to 1.
Blue fluorescence:	0.004 ? 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:	0.441	Promiscuous compounds:	0.142

ADMET Properties (ADMETlab3.0)

ADMET: Absorption

Caco-2 Permeability:	-6.965	MDCK Permeability:	-4.945
Pgp-inhibitor:	0.0	Pgp-substrate:	0.97
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):	0.999
20% Bioavailability (F20%):	0.996	30% Bioavailability (F30%):	1.0
50% Bioavailability (F50%):	1.0

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.0	MRP1:	0.906
Plasma Protein Binding (PPB):	56.086%	Volume Distribution (VD):	-0.346
Fu:	23.683% ? The fraction unbound in plasms.	OATP1B1 inhibitor:	0.998
OATP1B3 inhibitor:	0.977	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:	0.003
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):

-1.414

Half-life (T1/2):

5.431

ADMET: Toxicity

hERG Blockers:	0.0	hERG Blockers (10um):	0.001
Human Hepatotoxicity (H-HT):	0.618	Drug-induced Liver Injury (DILI):	0.981
AMES Toxicity:	0.966	Rat Oral Acute Toxicity:	0.0
Maximum Recommended Daily Dose:	0.0	Skin Sensitization:	1.0
Carcinogencity:	0.002	Eye Corrosion:	0.0
Eye Irritation:	0.0	Respiratory Toxicity:	0.0
Drug-induced Neurotoxicity:	0.0	Ototoxicity:	1.0
Hematotoxicity:	0.809	Drug-induced Nephrotoxicity:	1.0
Genotoxicity:	0.243	RPMI-8226 Immunitoxicity:	0.438
A549 Cytotoxicity:	0.91	Hek293 Cytotoxicity:	0.248
BCF:	0.782 ? 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:	3.384 ? 48 hour Tetrahymena pyriformis IGC50. The unit of IGC50 is -log10[(mg/L)/(1000*MW)].
LC50DM:	4.967 ? 48 hour Daphnia magna LC50. The unit of LC50DM is -log10[(mg/L)/(1000*MW)].	LC50FM:	3.812 ? 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
NPO21105	Madhuca longifolia	Species	Sapotaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[11141115]
NPO16139	Garcinia lancilimba	Species	Clusiaceae	Eukaryota	n.a.	bark	n.a.	PMID[17541202]
NPO18438	Samanea saman	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[21228101]
NPO1856	Tomophagus colossus	Species	Ganodermataceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO18438	Samanea saman	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO21240	Pinus elliottii	Species	Pinaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO18464	Pilocarpus goudotianus	Species	Rutaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO21105	Madhuca longifolia	Species	Sapotaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO20942	Isoplexis isabelliana	Species	Plantaginaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO16139	Garcinia lancilimba	Species	Clusiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO19035	Croton cajucara	Species	Euphorbiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO16994	Codiaeum variegatum	Species	Euphorbiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO13111	Aplophyllum dubium	n.a.	n.a.	n.a.	n.a.	n.a.	n.a.	Database[COCONUT]
NPO7210	Rhizophora mucronata	Species	Rhizophoraceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO7210	Rhizophora mucronata	Species	Rhizophoraceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO19035	Croton cajucara	Species	Euphorbiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO18464	Pilocarpus goudotianus	Species	Rutaceae	Eukaryota	n.a.	n.a.	n.a.	Database[Title]
NPO1856	Tomophagus colossus	Species	Ganodermataceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO16139	Garcinia lancilimba	Species	Clusiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO20942	Isoplexis isabelliana	Species	Plantaginaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO7210	Rhizophora mucronata	Species	Rhizophoraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO19035	Croton cajucara	Species	Euphorbiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO21105	Madhuca longifolia	Species	Sapotaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO16994	Codiaeum variegatum	Species	Euphorbiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO18438	Samanea saman	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO13111	Aplophyllum dubium	n.a.	n.a.	n.a.	n.a.	n.a.	n.a.	Database[UNPD]
NPO21240	Pinus elliottii	Species	Pinaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO18464	Pilocarpus goudotianus	Species	Rutaceae	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 NPC210926 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	23435
0.1-0.2	22575
0.2-0.3	2555
0.3-0.4	734
0.4-0.5	344
0.5-0.6	156
0.6-0.7	36
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
0.7477	Intermediate Similarity	NPC131469
0.7411	Intermediate Similarity	NPC95437
0.7368	Intermediate Similarity	NPC120116
0.7345	Intermediate Similarity	NPC114692
0.7345	Intermediate Similarity	NPC236657
0.7297	Intermediate Similarity	NPC251768
0.7295	Intermediate Similarity	NPC258617
0.7119	Intermediate Similarity	NPC313110
0.693	Remote Similarity	NPC118440
0.6838	Remote Similarity	NPC301449
0.6838	Remote Similarity	NPC601290
0.6786	Remote Similarity	NPC473884
0.6639	Remote Similarity	NPC187618
0.6587	Remote Similarity	NPC57484
0.6557	Remote Similarity	NPC300419
0.6522	Remote Similarity	NPC192791
0.6423	Remote Similarity	NPC76972
0.6423	Remote Similarity	NPC469782
0.6423	Remote Similarity	NPC204414
0.6417	Remote Similarity	NPC218954
0.6356	Remote Similarity	NPC475591
0.6356	Remote Similarity	NPC236870
0.6232	Remote Similarity	NPC475368
0.622	Remote Similarity	NPC100639
0.6207	Remote Similarity	NPC157868
0.6198	Remote Similarity	NPC114484
0.6183	Remote Similarity	NPC65105
0.6179	Remote Similarity	NPC187290
0.6154	Remote Similarity	NPC469946
0.6148	Remote Similarity	NPC481079
0.6116	Remote Similarity	NPC64715
0.6107	Remote Similarity	NPC470876
0.6102	Remote Similarity	NPC242840
0.6102	Remote Similarity	NPC112352
0.6098	Remote Similarity	NPC241909
0.6094	Remote Similarity	NPC470218
0.609	Remote Similarity	NPC298034
0.609	Remote Similarity	NPC71065
0.6087	Remote Similarity	NPC12288
0.6061	Remote Similarity	NPC293330
0.6045	Remote Similarity	NPC70809
0.6031	Remote Similarity	NPC473452
0.6016	Remote Similarity	NPC155410
0.6016	Remote Similarity	NPC135904
0.5954	Remote Similarity	NPC484061
0.5954	Remote Similarity	NPC484062
0.595	Remote Similarity	NPC162574
0.5935	Remote Similarity	NPC281148
0.5906	Remote Similarity	NPC60557
0.5906	Remote Similarity	NPC67857
0.5902	Remote Similarity	NPC475504
0.5896	Remote Similarity	NPC202828
0.5896	Remote Similarity	NPC119592
0.5868	Remote Similarity	NPC40775
0.5868	Remote Similarity	NPC159309
0.5868	Remote Similarity	NPC11551
0.5868	Remote Similarity	NPC46665
0.5868	Remote Similarity	NPC86222
0.5859	Remote Similarity	NPC192600
0.5846	Remote Similarity	NPC471550
0.5766	Remote Similarity	NPC224381
0.5763	Remote Similarity	NPC235405
0.575	Remote Similarity	NPC475171
0.5726	Remote Similarity	NPC302887
0.5714	Remote Similarity	NPC249848
0.5714	Remote Similarity	NPC107966
0.5704	Remote Similarity	NPC484059
0.5704	Remote Similarity	NPC484060
0.5704	Remote Similarity	NPC43550
0.5672	Remote Similarity	NPC473645
0.5667	Remote Similarity	NPC295371
0.5667	Remote Similarity	NPC472949
0.5662	Remote Similarity	NPC305981
0.5652	Remote Similarity	NPC478823
0.5646	Remote Similarity	NPC124828
0.5645	Remote Similarity	NPC222580
0.5645	Remote Similarity	NPC297263
0.5639	Remote Similarity	NPC82380
0.5639	Remote Similarity	NPC244296
0.563	Remote Similarity	NPC25605
0.562	Remote Similarity	NPC261506
0.562	Remote Similarity	NPC4328
0.5615	Remote Similarity	NPC123522
0.561	Remote Similarity	NPC102439
0.561	Remote Similarity	NPC480475
0.5591	Remote Similarity	NPC295823
0.5591	Remote Similarity	NPC174720
0.5591	Remote Similarity	NPC160452
0.5591	Remote Similarity	NPC475467
0.5583	Remote Similarity	NPC482748
0.5565	Remote Similarity	NPC63159
0.5556	Remote Similarity	NPC286457
0.5547	Remote Similarity	NPC36831
0.554	Remote Similarity	NPC484063
0.554	Remote Similarity	NPC484064
0.5538	Remote Similarity	NPC475287
0.5528	Remote Similarity	NPC104071
0.5528	Remote Similarity	NPC30735
0.5528	Remote Similarity	NPC309714
0.5526	Remote Similarity	NPC485563
0.5517	Remote Similarity	NPC209894
0.5515	Remote Similarity	NPC41061
0.5515	Remote Similarity	NPC227551
0.5507	Remote Similarity	NPC11577
0.5507	Remote Similarity	NPC141600
0.55	Remote Similarity	NPC250247
0.5489	Remote Similarity	NPC475160
0.5489	Remote Similarity	NPC473714
0.5469	Remote Similarity	NPC480474
0.5462	Remote Similarity	NPC213952
0.5462	Remote Similarity	NPC48499
0.5461	Remote Similarity	NPC478825
0.5455	Remote Similarity	NPC473373
0.5455	Remote Similarity	NPC475899
0.5448	Remote Similarity	NPC47995
0.544	Remote Similarity	NPC235438
0.5435	Remote Similarity	NPC236638
0.5435	Remote Similarity	NPC294453
0.5429	Remote Similarity	NPC478824
0.5426	Remote Similarity	NPC104137
0.5426	Remote Similarity	NPC31838
0.5426	Remote Similarity	NPC26626
0.5426	Remote Similarity	NPC481078
0.542	Remote Similarity	NPC268184
0.5398	Remote Similarity	NPC237503
0.5391	Remote Similarity	NPC477075
0.5391	Remote Similarity	NPC477079
0.5379	Remote Similarity	NPC79643
0.5373	Remote Similarity	NPC191827
0.5364	Remote Similarity	NPC220838
0.536	Remote Similarity	NPC10607
0.5349	Remote Similarity	NPC96641
0.5349	Remote Similarity	NPC480473
0.5349	Remote Similarity	NPC163183
0.5344	Remote Similarity	NPC471962
0.5333	Remote Similarity	NPC277212
0.5333	Remote Similarity	NPC30279
0.5328	Remote Similarity	NPC150400
0.5317	Remote Similarity	NPC139044
0.5299	Remote Similarity	NPC482736
0.5299	Remote Similarity	NPC482738
0.5298	Remote Similarity	NPC485564
0.5294	Remote Similarity	NPC214484
0.5294	Remote Similarity	NPC487505
0.5286	Remote Similarity	NPC302543
0.5276	Remote Similarity	NPC31193
0.5271	Remote Similarity	NPC477076
0.5267	Remote Similarity	NPC75287
0.5267	Remote Similarity	NPC815
0.5259	Remote Similarity	NPC283417
0.5259	Remote Similarity	NPC200049
0.5255	Remote Similarity	NPC470518
0.5255	Remote Similarity	NPC476068
0.5255	Remote Similarity	NPC21691
0.525	Remote Similarity	NPC164194
0.525	Remote Similarity	NPC29069
0.5246	Remote Similarity	NPC174679
0.5246	Remote Similarity	NPC279554
0.5241	Remote Similarity	NPC485562
0.5234	Remote Similarity	NPC486563
0.5231	Remote Similarity	NPC488564
0.5221	Remote Similarity	NPC167383
0.5221	Remote Similarity	NPC488560
0.52	Remote Similarity	NPC75417
0.5197	Remote Similarity	NPC45606
0.5185	Remote Similarity	NPC257211
0.5185	Remote Similarity	NPC123199
0.5182	Remote Similarity	NPC481080
0.518	Remote Similarity	NPC225791
0.5128	Remote Similarity	NPC224121
0.5122	Remote Similarity	NPC475516
0.5122	Remote Similarity	NPC59804
0.5118	Remote Similarity	NPC44716
0.5118	Remote Similarity	NPC164389
0.5118	Remote Similarity	NPC148603
0.5115	Remote Similarity	NPC80986
0.5115	Remote Similarity	NPC477077
0.5115	Remote Similarity	NPC477078
0.5111	Remote Similarity	NPC133818
0.5111	Remote Similarity	NPC165204
0.5109	Remote Similarity	NPC46823
0.5106	Remote Similarity	NPC481081
0.5106	Remote Similarity	NPC477463
0.5079	Remote Similarity	NPC223301
0.5079	Remote Similarity	NPC171544
0.5076	Remote Similarity	NPC469947
0.5076	Remote Similarity	NPC480948
0.5075	Remote Similarity	NPC252657
0.5075	Remote Similarity	NPC88311
0.5074	Remote Similarity	NPC480419
0.5072	Remote Similarity	NPC181066
0.5072	Remote Similarity	NPC85154
0.5071	Remote Similarity	NPC484942
0.507	Remote Similarity	NPC309223
0.5068	Remote Similarity	NPC478822
0.5068	Remote Similarity	NPC480422
0.5066	Remote Similarity	NPC472268
0.5066	Remote Similarity	NPC329893
0.504	Remote Similarity	NPC39211
0.504	Remote Similarity	NPC488561

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC210926 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.5 or Top200).

range	Tanimoto Coefficient
0-0.1	7131
0.1-0.2	1962
0.2-0.3	51
0.3-0.4	5
0.4-0.5	1
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