NPASS Compound

Natural Product: NPC604059

Natural Product ID	NPC604059
Common Name ? The InCHIKey will be temporarily assigned as the "Common Name" if no IUPAC name or alternative short name is available.	BFWVEYLLAWYDQP-WSNTWWIMSA-N
IUPAC Name	n.a.
Synonyms
Synthetic Gene Cluster	n.a.
ChEMBL Identifier	CHEMBL3115747
PubChem CID	n.a.
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 225227 0 0 0 0 0 0 0 0999 V2000 22.2394 -6.0957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.3541 -5.0920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.4688 -4.0883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.5836 -3.0846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.4652 -2.9736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.4615 -1.8589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.4578 -0.7441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.5725 0.2596 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.4541 0.3706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.4504 1.4853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.0843 2.8447 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.9831 1.1734 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.9795 2.2881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8647 1.2844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3531 -0.1338 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.4381 1.7480 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.3234 0.7443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3271 -0.3704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3308 -1.4852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3345 -2.5999 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.3197 1.8590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7833 3.2856 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.8525 1.5471 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.8488 2.6618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8451 3.7766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3086 5.2031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3779 3.4647 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3742 4.5794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4889 5.5831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6036 6.5868 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2595 3.5757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5714 2.1085 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8329 4.0392 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7182 3.0355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7219 1.9208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7256 0.8061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2174 0.9629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8275 -0.4074 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7127 -1.4111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7127 -2.9111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4137 -3.6611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1147 -2.9111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1147 -1.4111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4137 -0.6611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7145 4.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3663 3.4926 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1780 5.5768 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1743 6.6916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0596 5.6879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0551 4.6842 0.0000 O 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 3.7156 7.2317 0.0000 O 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 1.9412 13.9058 0.0000 N 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 0.4789 7.1785 0.0000 O 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 -1.8437 6.4610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2703 6.9245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6969 7.3880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1234 7.8515 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4171 5.9974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2638 7.3340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1052 4.5302 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 -1.0729 0.9017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5364 -0.5249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5328 -1.6396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9345 -1.3278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3980 0.0988 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 3.2792 5.6240 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7812 6.6080 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2447 8.0346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1819 8.4981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6085 8.9616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0350 9.4252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3469 10.8924 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1498 8.4215 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6713 7.5711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4883 6.3131 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7860 8.5748 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2126 8.1112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6761 9.5378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6724 10.6525 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1433 9.8497 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.6069 11.2763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1803 11.7398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9515 10.8795 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8684 13.2070 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4418 13.6705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9054 15.0971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9783 12.2440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5600 11.7556 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9820 11.1292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0334 10.8127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4600 10.3492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4970 12.2393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9605 13.6659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6761 9.5378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1396 10.9644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1027 9.0743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.0942 3.2918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.2089 4.2955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0905 4.4066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.1247 -7.0994 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.2431 -7.2104 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 21.2357 -4.9810 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.2220 -4.1079 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 24.3578 -6.2067 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 25.4725 -5.2030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 26.6983 -2.0809 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 26.5873 -4.1993 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 24.7232 -1.8558 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 24.4492 -1.8415 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.2364 -3.8339 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 21.3467 -2.8626 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.6902 -0.9985 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.3430 -1.7478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 24.0449 -0.0266 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 21.5688 1.3743 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.3393 -0.6331 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.5196 -0.2532 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.8474 3.2722 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1263 3.2152 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2087 -0.2594 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2124 -1.3741 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.6516 0.3337 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.5596 -0.6248 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2161 -2.4889 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.8710 -4.0265 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.8017 -2.2880 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3890 0.1205 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9635 3.6655 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7341 1.6581 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0917 1.9922 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3705 5.6941 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4852 6.6978 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7325 4.7444 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6561 8.0859 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0677 5.5208 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7341 1.9035 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0463 2.6250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7378 0.7887 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1201 2.1608 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2947 -0.7193 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0118 -3.6611 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4137 -5.1611 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8156 -3.6611 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8156 -0.6611 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5963 6.0652 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2353 7.2044 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1840 6.5266 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0633 4.5731 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5276 4.9703 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0919 10.1662 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8089 10.2600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4125 11.5161 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4866 10.7664 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8371 11.8452 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0511 12.9427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 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0 0 0 -0.0773 9.9945 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9768 7.2261 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4034 7.6896 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3223 10.4341 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5764 8.8850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4741 10.0420 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6392 7.6477 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2754 8.8656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8930 12.7487 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0972 14.0673 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0824 14.3045 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3689 16.5237 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4788 15.5606 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3778 14.8109 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4492 11.4411 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9289 9.3164 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8866 9.8857 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9965 8.9226 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0940 11.7087 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9694 11.9531 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1375 12.8733 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4240 15.0925 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5339 14.1294 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3871 13.2024 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2495 10.0013 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2442 12.4607 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6672 11.2506 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6417 10.8858 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4621 8.4403 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3008 9.9768 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0468 10.2399 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.3378 2.4531 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.3236 5.2992 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.3486 5.5243 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.3410 3.3115 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.0868 5.5213 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.0745 5.5386 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.8617 3.5462 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 1 0 7 8 1 0 7 9 1 0 9 10 1 0 10 11 2 0 10 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 14 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 17 21 1 0 21 22 2 0 21 23 1 0 23 24 1 0 24 25 1 0 25 26 2 0 25 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 28 31 1 0 31 32 2 0 31 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 36 37 2 0 37 38 1 0 38 39 1 0 39 40 2 0 40 41 1 0 41 42 2 0 42 43 1 0 43 44 2 0 34 45 1 0 45 46 2 0 45 47 1 0 47 48 1 0 48 49 1 0 49 50 1 0 48 51 1 0 51 52 2 0 51 53 1 0 53 54 1 0 54 55 1 0 55 56 1 0 56 57 1 0 54 58 1 0 58 59 2 0 58 60 1 0 60 61 1 0 61 62 1 0 62 63 1 0 63 64 1 0 61 65 1 0 65 66 2 0 65 67 1 0 67 68 1 0 68 69 1 0 69 70 1 0 70 71 2 0 71 72 1 0 72 73 2 0 73 74 1 0 74 75 2 0 68 76 1 0 76 77 2 0 76 78 1 0 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 0 85 87 1 0 87 88 1 0 88 89 1 0 89 90 2 0 89 91 1 0 91 92 1 0 92 93 1 0 93 94 2 0 93 95 1 0 95 96 1 0 96 97 1 0 96 98 1 0 98 99 2 0 98100 1 0 92101 1 0 101102 1 0 101103 1 0 103104 1 0 88105 1 0 105106 1 0 105107 1 0 13108 1 0 108109 1 0 108110 1 0 44 36 1 0 75 70 1 0 44 39 1 0 1111 1 0 1112 1 0 1113 1 0 2114 1 0 2115 1 0 3116 1 6 4117 1 0 4118 1 0 4119 1 0 5120 1 0 5121 1 0 6122 1 0 6123 1 0 7124 1 1 8125 1 0 9126 1 0 9127 1 0 12128 1 0 13129 1 6 16130 1 0 17131 1 1 18132 1 0 18133 1 0 19134 1 0 19135 1 0 20136 1 0 20137 1 0 23138 1 0 24139 1 0 24140 1 0 27141 1 0 28142 1 6 29143 1 0 29144 1 0 30145 1 0 33146 1 0 34147 1 1 35148 1 0 35149 1 0 37150 1 0 38151 1 0 40152 1 0 41153 1 0 42154 1 0 43155 1 0 47156 1 0 48157 1 6 49158 1 0 49159 1 0 50160 1 0 53161 1 0 54162 1 1 55163 1 0 55164 1 0 56165 1 0 56166 1 0 57167 1 0 57168 1 0 60169 1 0 61170 1 6 62171 1 0 62172 1 0 63173 1 0 63174 1 0 64175 1 0 64176 1 0 67177 1 0 68178 1 1 69179 1 0 69180 1 0 71181 1 0 72182 1 0 73183 1 0 74184 1 0 75185 1 0 78186 1 0 79187 1 6 80188 1 0 80189 1 0 81190 1 0 81191 1 0 84192 1 0 87193 1 0 88194 1 1 91195 1 0 92196 1 6 95197 1 0 96198 1 1 97199 1 0 97200 1 0 97201 1 0 100202 1 0 101203 1 1 102204 1 0 102205 1 0 102206 1 0 103207 1 0 103208 1 0 104209 1 0 104210 1 0 104211 1 0 105212 1 0 106213 1 0 106214 1 0 106215 1 0 107216 1 0 107217 1 0 107218 1 0 108219 1 0 109220 1 0 109221 1 0 109222 1 0 110223 1 0 110224 1 0 110225 1 0 M END

Standard InCHIKey	BFWVEYLLAWYDQP-WSNTWWIMSA-N
Standard InCHI	InChI=1S/C73H115N17O20/c1-10-40(7)21-22-45(93)33-56(94)88-59(38(3)4)70(106)84-49(25-28-74)62(98)78-35-57(95)80-54(36-91)68(104)86-53(32-44-34-77-47-20-16-15-19-46(44)47)67(103)87-55(37-92)69(105)83-50(26-29-75)63(99)82-51(27-30-76)64(100)85-52(31-43-17-13-12-14-18-43)66(102)81-48(23-24-58(96)97)65(101)89-60(39(5)6)71(107)90-61(41(8)11-2)72(108)79-42(9)73(109)110/h12-20,34,38-42,45,48-55,59-61,77,91-93H,10-11,21-33,35-37,74-76H2,1-9H3,(H,78,98)(H,79,108)(H,80,95)(H,81,102)(H,82,99)(H,83,105)(H,84,106)(H,85,100)(H,86,104)(H,87,103)(H,88,94)(H,89,101)(H,90,107)(H,96,97)(H,109,110)/t40-,41-,42-,45+,48-,49+,50-,51+,52-,53+,54+,55-,59+,60-,61+/m0/s1
SMILES	CC[C@H](C)CC[C@@H](O)CC(=O)N[C@@H](C(=O)N[C@H](CCN)C(=O)NCC(=O)N[C@H](CO)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCN)C(=O)N[C@H](CCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@@H](C)C(=O)O)[C@@H](C)CC)C(C)C)C(C)C

Calculated Properties

Physi-Chem Properties

Molecular Weight:	1549.85	Volume:	1550.241 ? Van der Waals volume.
Dense:	1.0	LogP:	0.587 ? The logarithm of the n-octanol/water distribution coefficients.
logD7.4:	1.353 ? The logarithm of the n-octanol/water distribution coefficient at pH=7.4.	LogS:	-3.022 ? The logarithm of aqueous solubility value.
Rotatable Bonds:	64.0	Rigid Bonds:	31.0
TPSA:	607.44 ? Topological Polar Surface Area.	H-Bond Acceptor:	37.0
H-Bond Donor:	25.0	Rings:	3.0
Heavy Atoms:	37.0

MedChem Properties

QED Drug-Likeness Score:	0.025	GASA:	1.0 ? GASA represents the probability of being difficult to synthesize, ranging from 0 to 1.
Synthetic Accessibility Score:	6.881	Fsp³:	0.603
MCE-18:	90.0 ? 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:	0
Chelating Alert:	0	PAINS Alert:	0
Colloidal aggregators:	0.638	Fluc inhibitor:	0.014 ? The fluc inhibitor value is the probability of being fLuc inhibitors, within the range of 0 to 1.
Blue fluorescence:	0.113 ? The blue fluorescence value is the probability of being blue fluorescence, within the range of 0 to 1	Green fluorescence:	0.662 ? The green fluorescence value is the probability of being green fluorescence, within the range of 0 to 1
Reactive compounds:	0.011	Promiscuous compounds:	0.292

ADMET Properties (ADMETlab3.0)

ADMET: Absorption

Caco-2 Permeability:	-6.713	MDCK Permeability:	-5.095
Pgp-inhibitor:	0.992	Pgp-substrate:	0.0
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):	1.0
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:	0.0
Plasma Protein Binding (PPB):	31.299%	Volume Distribution (VD):	-0.483
Fu:	65.947% ? The fraction unbound in plasms.	OATP1B1 inhibitor:	1.0
OATP1B3 inhibitor:	1.0	BCRP inhibitor:	0.0
BSEP inhibitor:	1.0

ADMET: Metabolism

CYP1A2-inhibitor:	0.0	CYP1A2-substrate:	0.0
CYP2C19-inhibitor:	0.0	CYP2C19-substrate:	0.0
CYP2C9-inhibitor:	0.0	CYP2C9-substrate:	0.0
CYP2D6-inhibitor:	0.0	CYP2D6-substrate:	0.0
CYP3A4-inhibitor:	0.0	CYP3A4-substrate:	0.0
CYP2B6-substrate:	0.0	CYP2C8-inhibitor:	0.0
HLM stability:	0.0 ? Human liver microsomal (HLM) stability. Category 0: stable+ (HLM > 30 min); Category 1: unstable- (HLM ≤ 30 min). The output value is the probability of human liver microsomal instability, where a value closer to 1 indicates a higher likelihood of instability.

ADMET: Excretion

Clearance (CL):

1.089

Half-life (T1/2):

1.347

ADMET: Toxicity

hERG Blockers:	0.001	hERG Blockers (10um):	0.0
Human Hepatotoxicity (H-HT):	0.003	Drug-induced Liver Injury (DILI):	0.0
AMES Toxicity:	0.03	Rat Oral Acute Toxicity:	0.01
Maximum Recommended Daily Dose:	0.641	Skin Sensitization:	1.0
Carcinogencity:	0.0	Eye Corrosion:	0.0
Eye Irritation:	0.0	Respiratory Toxicity:	0.001
Drug-induced Neurotoxicity:	0.957	Ototoxicity:	1.0
Hematotoxicity:	0.001	Drug-induced Nephrotoxicity:	0.999
Genotoxicity:	1.0	RPMI-8226 Immunitoxicity:	0.055
A549 Cytotoxicity:	0.0	Hek293 Cytotoxicity:	0.001
BCF:	0.22 ? 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:	3.309 ? 48 hour Tetrahymena pyriformis IGC50. The unit of IGC50 is -log10[(mg/L)/(1000*MW)].
LC50DM:	5.289 ? 48 hour Daphnia magna LC50. The unit of LC50DM is -log10[(mg/L)/(1000*MW)].	LC50FM:	4.264 ? 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
NPO43312	Paenibacillus terrae NRRL B-30644	Genus	Paenibacillaceae	Bacteria	n.a.	n.a.	n.a.	Database[COCONUT]

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	11

Activity Type	# Activity
Cell line	1
Organism	10

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
NPT71	Cell line	HEK293	Homo sapiens	MIC	=	200.0	ug.mL-1	PMID[24479847]
NPT1190	Organism	Salmonella enterica	Salmonella enterica	MIC	=	6.25	ug.mL-1	PMID[24479847]
NPT2910	Organism	Campylobacter jejuni	Campylobacter jejuni	MIC	=	1.56	ug.mL-1	PMID[24479847]
NPT564	Organism	Listeria monocytogenes	Listeria monocytogenes	MIC	=	50.0	ug.mL-1	PMID[24479847]
NPT173	Organism	Klebsiella pneumoniae	Klebsiella pneumoniae	MIC	=	3.13	ug.mL-1	PMID[24479847]
NPT18	Organism	Pseudomonas aeruginosa	Pseudomonas aeruginosa	MIC	=	50.0	ug.mL-1	PMID[24479847]
NPT175	Organism	Enterococcus faecalis	Enterococcus faecalis	MIC	>	100.0	ug.mL-1	PMID[24479847]
NPT19	Organism	Escherichia coli	Escherichia coli	MIC	=	3.13	ug.mL-1	PMID[24479847]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	>	100.0	ug.mL-1	PMID[24479847]
NPT747	Organism	Acinetobacter baumannii	Acinetobacter baumannii	MIC	=	12.5	ug.mL-1	PMID[24479847]
NPT1531	Organism	Enterococcus faecium	Enterococcus faecium	MIC	>	100.0	ug.mL-1	PMID[24479847]

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 NPC604059 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	26338
0.1-0.2	22352
0.2-0.3	947
0.3-0.4	146
0.4-0.5	56
0.5-0.6	19
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	Natural Product ID
0.5862	Remote Similarity	NPC604088
0.5714	Remote Similarity	NPC601264
0.5705	Remote Similarity	NPC607485
0.5696	Remote Similarity	NPC610952
0.5603	Remote Similarity	NPC610128
0.5449	Remote Similarity	NPC600998
0.5449	Remote Similarity	NPC611186
0.5385	Remote Similarity	NPC477630
0.5337	Remote Similarity	NPC609988
0.5306	Remote Similarity	NPC323927
0.5294	Remote Similarity	NPC600192
0.5294	Remote Similarity	NPC605408
0.521	Remote Similarity	NPC601302
0.52	Remote Similarity	NPC601205
0.5122	Remote Similarity	NPC611717
0.5039	Remote Similarity	NPC603279
0.5032	Remote Similarity	NPC601051
0.5032	Remote Similarity	NPC609990
0.503	Remote Similarity	NPC607277

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC604059 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.5 or Top200).

range	Tanimoto Coefficient
0-0.1	3898
0.1-0.2	5098
0.2-0.3	145
0.3-0.4	9
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