NPASS Compound

Natural Product: NPC479128

Natural Product ID	NPC479128
Common Name ? The InCHIKey will be temporarily assigned as the "Common Name" if no IUPAC name or alternative short name is available.	DTHNMHAUYICORS-KTKZVXAJSA-N
IUPAC Name	n.a.
Synonyms
Synthetic Gene Cluster	n.a.
ChEMBL Identifier	n.a.
PubChem CID	16133831
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 2D 460465 0 0 0 0 0 0 0 0999 V2000 5.2939 9.6620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7204 9.1985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1470 8.7350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5736 8.2714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6835 7.3084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2200 5.8818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7528 5.5699 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2892 4.1433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7158 3.6798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8627 4.6069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7479 3.6032 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3213 4.0667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8578 2.6401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3943 1.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2760 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3943 -1.2135 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0323 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3313 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6304 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6304 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3313 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0323 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7849 5.4933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2521 5.8051 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7156 7.2317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1422 6.7682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5688 6.3047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9954 5.8412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0323 7.7313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2890 7.6953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9772 9.1625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5506 9.6260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0141 11.0526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4776 12.4792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4125 11.5161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0871 8.1994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3802 7.8876 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3839 9.0023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4986 7.9986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6133 6.9949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7280 5.9912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8427 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18.4600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6970 19.8866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1606 21.3132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.1569 22.4279 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 29.6278 21.6250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 28.1966 16.5699 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 29.3113 17.5736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7379 17.1101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1645 16.6465 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 32.4763 15.1793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.9029 14.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.3295 14.2523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.7561 13.7887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.1827 13.3252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39.2974 14.3289 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 38.4945 11.8580 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 33.4394 13.2892 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 34.4431 12.1745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.9796 10.7479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.5160 9.3213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0525 7.8947 0.0000 C 0 0 0 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0 0 0 0 0 0 0 0 0 0 0 13.8729 8.1935 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6145 5.4949 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7017 3.9871 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.5549 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.7843 5.0674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.1606 8.0018 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3074 8.9289 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6191 11.0136 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0826 12.4402 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.0055 11.8721 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5461 13.8668 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.4691 13.2987 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.3670 16.5683 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.5500 9.2001 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.9766 8.7366 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.2351 11.4352 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 21.6617 10.9717 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.4032 8.2731 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 21.8298 7.8095 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.7568 10.6627 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.2564 7.3460 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 24.1834 10.1992 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 26.2612 9.3128 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 25.4583 6.8419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.9812 14.2553 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 21.3349 16.6449 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.3677 15.1138 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.4448 15.6819 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.9122 12.4418 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 27.2289 12.9413 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 25.3388 11.9783 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 26.5972 14.6769 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 25.3434 17.4969 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 25.8069 18.9235 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 28.7299 18.3555 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 26.2705 20.3501 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 29.1934 19.7820 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 27.6204 23.8545 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 30.0913 23.0516 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 31.2014 18.5367 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 30.2743 15.6835 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 34.3664 16.1424 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 35.7930 15.6789 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 35.2249 12.7559 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 37.2196 15.2153 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 36.6515 12.2924 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 39.9211 11.3945 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 32.5530 11.2114 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 32.1566 9.9553 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 34.7881 8.5264 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 34.3245 7.0998 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 32.1255 5.0416 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 31.1165 6.7543 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 34.0156 6.0046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 30.1993 8.8218 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 30.9920 6.9988 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 31.9121 9.8307 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 37.6081 9.7802 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 39.0347 9.3167 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 38.4666 6.3938 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 39.1949 4.9557 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 42.0481 4.0286 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 43.6538 8.9705 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 40.8006 9.8975 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 45.3922 7.0397 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 35.7947 4.8493 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 35.3311 3.4227 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 38.0297 2.1642 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 34.8270 1.2207 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 40.8498 3.4181 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 41.7083 0.0316 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 42.2764 2.9545 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 44.3542 2.0681 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 39.1035 -1.3424 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 41.2714 -4.1979 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 39.0723 -6.2562 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 38.0634 -4.5434 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 40.8079 -5.6245 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 37.1462 -2.4759 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 37.9388 -4.2989 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 38.8590 -1.4670 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 44.0915 -2.9441 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 44.9500 -6.3306 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 45.5181 -3.4076 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 49.0224 -4.7576 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 42.2780 -7.8750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 41.8145 -9.3016 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 44.5131 -10.5601 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 41.3103 -11.5036 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 47.3332 -9.3063 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 48.1917 -12.6927 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 51.1494 -12.1234 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 49.6183 -13.1562 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 50.3568 -10.3004 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 50.1780 -9.2814 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 45.5197 -14.2372 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 47.7548 -16.9223 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 45.0562 -15.6638 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 43.5483 -16.7510 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 42.6213 -19.6042 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 44.6287 -21.8337 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 47.8030 -20.9339 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 48.4901 -18.3567 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 50.5748 -15.6684 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 51.4334 -19.0549 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 54.3911 -18.4856 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 52.8599 -19.5184 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 53.5985 -16.6626 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 53.4197 -15.6436 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 51.6145 -21.5264 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 48.7614 -20.5994 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 49.2203 -24.6914 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 48.7568 -26.1180 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 45.8338 -25.5500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 48.2932 -27.5446 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 45.3703 -26.9765 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 44.4724 -30.2461 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 44.2893 -22.8780 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 40.9726 -23.3775 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 42.8627 -22.4145 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 41.6043 -25.1131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 42.8581 -27.9331 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 42.3946 -29.3597 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 39.4956 -28.6100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 42.8862 -31.5363 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 37.8644 -33.1680 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 37.8644 -29.9046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 38.7762 -27.8664 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 39.5166 -25.5878 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 39.3971 -25.0590 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 44.4495 -27.2390 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 45.7863 -21.9985 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 53.1224 -20.4392 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 47.8819 -19.1024 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 49.8807 -14.0770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 44.6402 -12.7402 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 46.6390 -7.7148 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 41.3985 -6.3781 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 43.3974 -1.3527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 38.1568 -0.0159 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 40.1557 5.0095 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 34.9152 6.3462 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 36.9140 11.3716 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 31.6735 12.7084 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 30.1141 20.0445 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 28.7774 14.8040 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.7520 16.8028 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.4152 11.5623 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.3898 13.5611 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.0531 8.3206 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0277 10.3195 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 3 5 1 0 5 6 1 0 6 7 2 3 7 8 1 0 8 9 1 0 8 10 1 0 10 11 2 3 11 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 12 23 1 0 23 24 2 3 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 27 29 1 0 25 30 1 0 30 31 2 3 31 32 1 0 32 33 1 0 33 34 1 0 33 35 1 0 32 36 1 0 36 37 2 3 37 38 1 0 38 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 42 43 1 0 38 44 1 0 44 45 2 3 45 46 1 0 46 47 1 0 47 48 2 3 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 2 3 54 56 1 0 49 57 1 0 57 58 2 3 57 59 1 0 47 60 1 0 44 61 1 0 36 62 1 0 30 63 1 0 23 64 1 0 10 65 1 0 6 66 1 0 5 67 1 0 67 68 2 3 68 69 1 0 69 70 1 0 70 71 1 0 71 72 2 0 72 73 1 0 73 74 2 0 74 75 1 0 75 76 2 0 69 77 1 0 77 78 2 3 78 79 1 0 79 80 1 0 80 81 1 0 81 82 1 0 82 83 2 0 82 84 1 0 79 85 1 0 85 86 2 3 86 87 1 0 87 88 1 0 88 89 1 0 89 90 1 0 90 91 1 0 91 92 1 0 87 93 1 0 93 94 2 3 94 95 1 0 95 96 1 0 95 97 1 0 97 98 2 3 98 99 1 0 99100 1 0 99101 1 0 101102 2 3 102103 1 0 103104 1 0 104105 1 0 105106 1 0 106107 2 3 106108 1 0 103109 1 0 109110 2 3 110111 1 0 111112 1 0 112113 2 3 113114 1 0 114115 1 0 115116 1 0 116117 1 0 117118 2 0 117119 1 0 114120 1 0 120121 2 3 121122 1 0 122123 1 0 123124 1 0 124125 1 0 124126 1 0 122127 1 0 127128 2 3 128129 1 0 129130 1 0 130131 1 0 131132 2 0 132133 1 0 133134 2 0 134135 1 0 135136 2 0 134137 1 0 129138 1 0 138139 2 3 139140 1 0 140141 1 0 141142 1 0 140143 1 0 143144 2 3 144145 1 0 145146 1 0 146147 1 0 145148 1 0 148149 2 3 149150 1 0 150151 1 0 151152 1 0 151153 1 0 150154 1 0 154155 2 3 155156 1 0 156157 1 0 157158 1 0 158159 2 0 158160 1 0 156161 1 0 161162 2 3 162163 1 0 163164 1 0 164165 1 0 163166 1 0 166167 2 3 167168 1 0 168169 1 0 169170 1 0 169171 1 0 168172 1 0 172173 2 3 173174 1 0 174175 1 0 175176 1 0 176177 2 0 177178 1 0 178179 2 0 179180 1 0 180181 2 0 174182 1 0 182183 2 3 183184 1 0 184185 1 0 185186 1 0 185187 1 0 184188 1 0 188189 2 3 189190 1 0 190191 1 0 191192 2 3 192193 1 0 193194 1 0 194195 1 0 195196 1 0 196197 2 0 196198 1 0 193199 1 0 199200 2 3 200201 1 0 201202 1 0 201203 1 0 203204 2 3 204205 1 0 205206 1 0 206207 1 0 207208 2 0 208209 1 0 209210 2 0 210211 1 0 205212 1 0 204213 1 0 200214 1 0 192215 1 0 189216 1 0 183217 1 0 173218 1 0 167219 1 0 162220 1 0 155221 1 0 149222 1 0 144223 1 0 139224 1 0 128225 1 0 121226 1 0 113227 1 0 110228 1 0 102229 1 0 98230 1 0 94231 1 0 86232 1 0 78233 1 0 68234 1 0 22 14 1 0 76 71 1 0 136131 1 0 181176 1 0 211207 1 0 22 17 1 0 1235 1 0 1236 1 0 1237 1 0 2238 1 0 2239 1 0 3240 1 1 4241 1 0 4242 1 0 4243 1 0 5244 1 1 8245 1 6 9246 1 0 9247 1 0 9248 1 0 12249 1 6 13250 1 0 13251 1 0 15252 1 0 16253 1 0 18254 1 0 19255 1 0 20256 1 0 21257 1 0 25258 1 1 26259 1 0 26260 1 0 27261 1 0 28262 1 0 28263 1 0 28264 1 0 29265 1 0 29266 1 0 29267 1 0 32268 1 1 33269 1 0 34270 1 0 34271 1 0 34272 1 0 35273 1 0 35274 1 0 35275 1 0 38276 1 6 39277 1 0 39278 1 0 40279 1 0 40280 1 0 41281 1 0 41282 1 0 42283 1 0 42284 1 0 43285 1 0 43286 1 0 46287 1 0 46288 1 0 49289 1 6 50290 1 0 50291 1 0 51292 1 0 51293 1 0 52294 1 0 52295 1 0 53296 1 0 55297 1 0 56298 1 0 56299 1 0 58300 1 0 59301 1 0 60302 1 0 61303 1 0 62304 1 0 63305 1 0 64306 1 0 65307 1 0 66308 1 0 69309 1 6 70310 1 0 70311 1 0 72312 1 0 73313 1 0 74314 1 0 75315 1 0 76316 1 0 79317 1 1 80318 1 0 80319 1 0 81320 1 0 81321 1 0 84322 1 0 87323 1 6 88324 1 0 88325 1 0 89326 1 0 89327 1 0 90328 1 0 90329 1 0 91330 1 0 91331 1 0 92332 1 0 92333 1 0 95334 1 1 96335 1 0 96336 1 0 96337 1 0 99338 1 6 100339 1 0 100340 1 0 100341 1 0 103342 1 1 104343 1 0 104344 1 0 105345 1 0 105346 1 0 107347 1 0 108348 1 0 111349 1 0 111350 1 0 114351 1 1 115352 1 0 115353 1 0 116354 1 0 116355 1 0 119356 1 0 122357 1 6 123358 1 0 123359 1 0 124360 1 0 125361 1 0 125362 1 0 125363 1 0 126364 1 0 126365 1 0 126366 1 0 129367 1 1 130368 1 0 130369 1 0 132370 1 0 133371 1 0 135372 1 0 136373 1 0 137374 1 0 140375 1 6 141376 1 0 141377 1 0 142378 1 0 145379 1 1 146380 1 0 146381 1 0 147382 1 0 150383 1 6 151384 1 0 152385 1 0 152386 1 0 152387 1 0 153388 1 0 153389 1 0 153390 1 0 156391 1 1 157392 1 0 157393 1 0 160394 1 0 163395 1 6 164396 1 0 164397 1 0 165398 1 0 168399 1 1 169400 1 1 170401 1 0 170402 1 0 170403 1 0 171404 1 0 174405 1 6 175406 1 0 175407 1 0 177408 1 0 178409 1 0 179410 1 0 180411 1 0 181412 1 0 184413 1 1 185414 1 1 186415 1 0 186416 1 0 186417 1 0 187418 1 0 190419 1 0 190420 1 0 193421 1 1 194422 1 0 194423 1 0 195424 1 0 195425 1 0 198426 1 0 201427 1 6 202428 1 0 202429 1 0 202430 1 0 205431 1 1 206432 1 0 206433 1 0 208434 1 0 210435 1 0 211436 1 0 212437 1 0 212438 1 0 213439 1 0 214440 1 0 215441 1 0 216442 1 0 217443 1 0 218444 1 0 219445 1 0 220446 1 0 221447 1 0 222448 1 0 223449 1 0 224450 1 0 225451 1 0 226452 1 0 227453 1 0 228454 1 0 229455 1 0 230456 1 0 231457 1 0 232458 1 0 233459 1 0 234460 1 0 M END

Standard InCHIKey	DTHNMHAUYICORS-KTKZVXAJSA-N
Standard InCHI	InChI=1S/C149H226N40O45/c1-17-76(10)119(146(232)167-80(14)126(212)175-104(60-86-63-159-91-36-25-24-35-89(86)91)136(222)177-100(56-73(4)5)137(223)186-117(74(6)7)144(230)174-93(37-26-28-52-150)128(214)160-65-110(197)168-92(122(154)208)39-30-54-158-149(155)156)188-138(224)102(57-83-31-20-18-21-32-83)178-133(219)98(47-51-115(204)205)173-132(218)94(38-27-29-53-151)170-124(210)78(12)164-123(209)77(11)166-131(217)97(44-48-109(153)196)169-111(198)66-161-130(216)96(46-50-114(202)203)172-134(220)99(55-72(2)3)176-135(221)101(59-85-40-42-88(195)43-41-85)179-141(227)106(68-190)182-143(229)108(70-192)183-145(231)118(75(8)9)187-140(226)105(62-116(206)207)180-142(228)107(69-191)184-148(234)121(82(16)194)189-139(225)103(58-84-33-22-19-23-34-84)181-147(233)120(81(15)193)185-112(199)67-162-129(215)95(45-49-113(200)201)171-125(211)79(13)165-127(213)90(152)61-87-64-157-71-163-87/h18-25,31-36,40-43,63-64,71-82,90,92-108,117-121,159,190-195H,17,26-30,37-39,44-62,65-70,150-152H2,1-16H3,(H2,153,196)(H2,154,208)(H,157,163)(H,160,214)(H,161,216)(H,162,215)(H,164,209)(H,165,213)(H,166,217)(H,167,232)(H,168,197)(H,169,198)(H,170,210)(H,171,211)(H,172,220)(H,173,218)(H,174,230)(H,175,212)(H,176,221)(H,177,222)(H,178,219)(H,179,227)(H,180,228)(H,181,233)(H,182,229)(H,183,231)(H,184,234)(H,185,199)(H,186,223)(H,187,226)(H,188,224)(H,189,225)(H,200,201)(H,202,203)(H,204,205)(H,206,207)(H4,155,156,158)/t76-,77-,78-,79-,80-,81+,82+,90-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,117-,118-,119-,120-,121-/m0/s1
SMILES	CC[C@H](C)[C@@H](C(=N[C@@H](C)C(=N[C@@H](Cc1c[nH]c2ccccc12)C(=N[C@@H](CC(C)C)C(=N[C@@H](C(C)C)C(=N[C@@H](CCCCN)C(=NCC(=N[C@@H](CCCNC(=N)N)C(=N)O)O)O)O)O)O)O)O)N=C([C@H](Cc1ccccc1)N=C([C@H](CCC(=O)O)N=C([C@H](CCCCN)N=C([C@H](C)N=C([C@H](C)N=C([C@H](CCC(=N)O)N=C(CN=C([C@H](CCC(=O)O)N=C([C@H](CC(C)C)N=C([C@H](Cc1ccc(cc1)O)N=C([C@H](CO)N=C([C@H](CO)N=C([C@H](C(C)C)N=C([C@H](CC(=O)O)N=C([C@H](CO)N=C([C@H]([C@@H](C)O)N=C([C@H](Cc1ccccc1)N=C([C@H]([C@@H](C)O)N=C(CN=C([C@H](CCC(=O)O)N=C([C@H](C)N=C([C@H](Cc1cnc[nH]1)N)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O

Calculated Properties

Physi-Chem Properties

MedChem Properties

ADMET Properties (ADMETlab3.0)

ADMET: Absorption

ADMET: Distribution

ADMET: Metabolism

ADMET: Excretion

ADMET: Toxicity

Species Source

Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Isolation Part	Collection Location	Collection Time	Reference
NPO40161	Hoplobatrachus occipitalis	Species	Dicroglossidae	Eukaryota	Skin Secretion	n.a.	n.a.	PMID[27560386]

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	5
EC50	29
Activity	36
Emax	6

Activity Type	# Activity
Individual protein	51
Single protein	2
Unchecked	10
Organism	11
Others	2

Molecular-level activity

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT101	Individual protein	Glucagon-like peptide 1 receptor	Homo sapiens	IC50	=	14.0	nM	PMID[15357960]
NPT101	Individual protein	Glucagon-like peptide 1 receptor	Homo sapiens	EC50	=	15.4	nM	PMID[15357960]
NPT101	Individual protein	Glucagon-like peptide 1 receptor	Homo sapiens	IC50	=	0.14	nM	PMID[15357960]
NPT101	Individual protein	Glucagon-like peptide 1 receptor	Homo sapiens	EC50	=	0.4	nM	PMID[15357960]
NPT101	Individual protein	Glucagon-like peptide 1 receptor	Homo sapiens	IC50	=	1.9	nM	PMID[18950150]
NPT101	Individual protein	Glucagon-like peptide 1 receptor	Homo sapiens	EC50	=	1.0	nM	PMID[18950150]
NPT1592	Individual protein	Dipeptidyl peptidase IV	Homo sapiens	Activity	=	11.0	%	PMID[18656368]
NPT101	Individual protein	Glucagon-like peptide 1 receptor	Homo sapiens	EC50	=	0.35	nM	PMID[24044354]
NPT101	Individual protein	Glucagon-like peptide 1 receptor	Homo sapiens	IC50	=	1.5	nM	PMID[24044354]
NPT101	Individual protein	Glucagon-like peptide 1 receptor	Homo sapiens	EC50	=	0.0033	nM	PMID[24308627]
NPT101	Individual protein	Glucagon-like peptide 1 receptor	Homo sapiens	EC50	=	0.044	nM	PMID[28771355]
NPT101	Individual protein	Glucagon-like peptide 1 receptor	Homo sapiens	EC50	=	0.0009	nM	PMID[28448133]
NPT1814	Individual protein	Glucagon receptor	Homo sapiens	EC50	>	0.001	nM	PMID[28448133]
NPT101	Individual protein	Glucagon-like peptide 1 receptor	Homo sapiens	EC50	=	0.05012	nM	PMID[29939744]
NPT101	Individual protein	Glucagon-like peptide 1 receptor	Homo sapiens	EC50	=	3.981	nM	PMID[29939744]
NPT101	Individual protein	Glucagon-like peptide 1 receptor	Homo sapiens	EC50	=	7.943	nM	PMID[29939744]
NPT101	Individual protein	Glucagon-like peptide 1 receptor	Homo sapiens	Emax	=	100.0	%	PMID[37286364]
NPT101	Individual protein	Glucagon-like peptide 1 receptor	Homo sapiens	EC50	=	131.0	nM	PMID[37286364]
NPT1814	Individual protein	Glucagon receptor	Homo sapiens	EC50	>	100.0	nM	PMID[36571995]
NPT101	Individual protein	Glucagon-like peptide 1 receptor	Homo sapiens	Activity	n.a.	n.a.	n.a.	PMID[35984914]
NPT101	Individual protein	Glucagon-like peptide 1 receptor	Homo sapiens	EC50	=	0.003	nM	PMID[37286364]
NPT101	Individual protein	Glucagon-like peptide 1 receptor	Homo sapiens	EC50	=	97.0	nM	PMID[37286364]
NPT101	Individual protein	Glucagon-like peptide 1 receptor	Homo sapiens	EC50	=	0.006	nM	PMID[35978682]
NPT101	Individual protein	Glucagon-like peptide 1 receptor	Homo sapiens	EC50	=	25.12	nM	PMID[35984914]
NPT101	Individual protein	Glucagon-like peptide 1 receptor	Homo sapiens	EC50	=	0.057	nM	PMID[36571995]
NPT101	Individual protein	Glucagon-like peptide 1 receptor	Homo sapiens	EC50	=	794.33	nM	PMID[35984914]
NPT101	Individual protein	Glucagon-like peptide 1 receptor	Homo sapiens	IC50	=	7.943	nM	PMID[35984914]
NPT101	Individual protein	Glucagon-like peptide 1 receptor	Homo sapiens	EC50	=	0.001585	nM	PMID[35984914]
NPT101	Individual protein	Glucagon-like peptide 1 receptor	Homo sapiens	EC50	=	100.0	nM	PMID[35984914]
NPT101	Individual protein	Glucagon-like peptide 1 receptor	Homo sapiens	EC50	=	0.084	nM	PMID[35231829]
NPT239	Individual protein	Cholecystokinin A receptor	Homo sapiens	EC50	n.a.	n.a.	n.a.	PMID[35231829]
NPT101	Individual protein	Glucagon-like peptide 1 receptor	Homo sapiens	EC50	=	67.0	nM	PMID[37286364]
NPT18191	Single protein	Glucagon receptor	Mus musculus	EC50	>	10000.0	nM	PMID[28448133]
NPT4729	Individual protein	Cholecystokinin B receptor	Homo sapiens	EC50	n.a.	n.a.	n.a.	PMID[35231829]
NPT18189	Single protein	Glucagon-like peptide 1 receptor	Mus musculus	EC50	=	0.0009	nM	PMID[28448133]

In vitro activity

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT28438	Unchecked	Unchecked	n.a.	Activity	n.a.	n.a.	n.a.	PMID[35984914]
NPT28438	Unchecked	Unchecked	n.a.	EC50	=	0.003	nM	PMID[35978682]
NPT28438	Unchecked	Unchecked	n.a.	Activity	=	25.0	%	PMID[35984914]
NPT2	Others	Unspecified	n.a.	Activity	=	3.3	ng	PMID[26606380]
NPT2	Others	Unspecified	n.a.	Activity	=	3.14	ng	PMID[27560386]

In vivo activity

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT32	Organism	Mus musculus	Mus musculus	Activity	=	17.12	mmol/L	PMID[18656368]
NPT32	Organism	Mus musculus	Mus musculus	Activity	=	12.1	mmol/L	PMID[18656368]
NPT32	Organism	Mus musculus	Mus musculus	Activity	=	8.08	mmol/L	PMID[18656368]
NPT32	Organism	Mus musculus	Mus musculus	Activity	=	7.68	mmol/L	PMID[18656368]
NPT32	Organism	Mus musculus	Mus musculus	Activity	=	23.27	mmol/L	PMID[18656368]
NPT32	Organism	Mus musculus	Mus musculus	Activity	=	18.02	mmol/L	PMID[18656368]
NPT32	Organism	Mus musculus	Mus musculus	Activity	=	13.48	mmol/L	PMID[18656368]
NPT32	Organism	Mus musculus	Mus musculus	Activity	=	9.83	mmol/L	PMID[18656368]
NPT32	Organism	Mus musculus	Mus musculus	Activity	=	30.0	%	PMID[24044354]
NPT32	Organism	Mus musculus	Mus musculus	Activity	n.a.	n.a.	n.a.	PMID[35984914]

Experimental ADME

Experiment Model	Experiment Tissue	ADME Type	ADME Relation	ADME Value	ADME Unit	Reference
Cricetulus griseus	n.a.	Drug uptake	n.a.	n.a.	n.a.	PMID[35984914]

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 NPC479128 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	29927
0.1-0.2	18964
0.2-0.3	681
0.3-0.4	166
0.4-0.5	57
0.5-0.6	43
0.6-0.7	17
0.7-0.8	0
0.8-0.85	1
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Natural Product ID
0.8021	Intermediate Similarity	NPC478504
0.6839	Remote Similarity	NPC486513
0.6737	Remote Similarity	NPC477634
0.6684	Remote Similarity	NPC477633
0.6609	Remote Similarity	NPC479136
0.6369	Remote Similarity	NPC479133
0.6283	Remote Similarity	NPC486506
0.6283	Remote Similarity	NPC485247
0.6283	Remote Similarity	NPC486514
0.6263	Remote Similarity	NPC477635
0.623	Remote Similarity	NPC489511
0.62	Remote Similarity	NPC486517
0.6178	Remote Similarity	NPC486515
0.6069	Remote Similarity	NPC479132
0.6034	Remote Similarity	NPC479135
0.6033	Remote Similarity	NPC320968
0.6009	Remote Similarity	NPC480594
0.6	Remote Similarity	NPC479141
0.5972	Remote Similarity	NPC480533
0.595	Remote Similarity	NPC329843
0.5931	Remote Similarity	NPC489512
0.5899	Remote Similarity	NPC480595
0.5896	Remote Similarity	NPC484882
0.5845	Remote Similarity	NPC479082
0.5829	Remote Similarity	NPC484347
0.5759	Remote Similarity	NPC484964
0.5758	Remote Similarity	NPC484880
0.5729	Remote Similarity	NPC489217
0.5721	Remote Similarity	NPC485244
0.5632	Remote Similarity	NPC486505
0.5628	Remote Similarity	NPC479130
0.5628	Remote Similarity	NPC479129
0.5602	Remote Similarity	NPC479872
0.5598	Remote Similarity	NPC479083
0.558	Remote Similarity	NPC479131
0.5579	Remote Similarity	NPC484963
0.5579	Remote Similarity	NPC486507
0.555	Remote Similarity	NPC477632
0.55	Remote Similarity	NPC485116
0.5497	Remote Similarity	NPC485115
0.538	Remote Similarity	NPC484883
0.5347	Remote Similarity	NPC484965
0.5325	Remote Similarity	NPC479134
0.5243	Remote Similarity	NPC484874
0.5233	Remote Similarity	NPC479121
0.5231	Remote Similarity	NPC485246
0.5211	Remote Similarity	NPC481409
0.5202	Remote Similarity	NPC485243
0.5174	Remote Similarity	NPC484363
0.5127	Remote Similarity	NPC485245
0.5104	Remote Similarity	NPC153400
0.5099	Remote Similarity	NPC486503
0.5092	Remote Similarity	NPC479572
0.5092	Remote Similarity	NPC479568
0.5092	Remote Similarity	NPC479573
0.5092	Remote Similarity	NPC479566
0.5092	Remote Similarity	NPC479567
0.5092	Remote Similarity	NPC479569
0.5092	Remote Similarity	NPC479571
0.5075	Remote Similarity	NPC484365
0.5061	Remote Similarity	NPC479570

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC479128 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.5 or Top200).

range	Tanimoto Coefficient
0-0.1	4237
0.1-0.2	4757
0.2-0.3	129
0.3-0.4	22
0.4-0.5	4
0.5-0.6	1
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
0.528	Remote Similarity	NPD8458	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