NPASS Compound

Natural Product: NPC472270

Natural Product ID	NPC472270
Common Name ? The InCHIKey will be temporarily assigned as the "Common Name" if no IUPAC name or alternative short name is available.	XTKIFEUKAOFVDD-FJZFINPGSA-N
IUPAC Name	n.a.
Synonyms
Synthetic Gene Cluster	n.a.
ChEMBL Identifier	CHEMBL3357152
PubChem CID	n.a.
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 2D 285297 0 0 0 0 0 0 0 0999 V2000 3.7500 8.7799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2500 8.7799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6595 9.2929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8086 8.3287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5481 6.8515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1386 6.3385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9895 7.3027 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8886 5.0395 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1386 3.7404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3886 2.4414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7981 1.9284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0586 0.4512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9095 -0.5130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2395 1.4772 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7500 -6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2500 -6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0000 -7.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2500 -9.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7500 -9.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 -7.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 -7.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6491 -1.6339 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3405 -9.6063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0105 -10.5705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9895 -10.5705 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1386 -11.5347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9895 -12.4988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2500 -13.9761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6595 -14.4891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8086 -13.5249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5481 -12.0477 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.2181 -13.0119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6277 -12.4988 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.8882 -11.0216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.2977 -11.5347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.4468 -10.5705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.1863 -9.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.7768 -8.5802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6277 -9.5444 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.4468 -7.6161 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -14.8563 -10.0574 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.4468 -12.4988 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -14.8563 -11.9858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.1168 -13.4630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.5263 -13.9761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.6754 -13.0119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.4149 -11.5347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.0054 -11.0216 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -19.0849 -12.4988 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -17.6754 -14.9402 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -14.8563 -14.9402 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.8086 -15.4533 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9895 -15.4533 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5800 -13.0119 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5000 -7.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1595 1.8121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4895 2.7762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1595 -1.8121 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9095 -3.1111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0586 -2.1469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4681 -2.6600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7286 -4.1372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5796 -5.1013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1700 -4.5883 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8296 -6.4004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4786 -5.4362 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7286 -6.7352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1382 -7.2483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3986 -8.7255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2496 -9.6897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8400 -9.1766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5796 -7.6994 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4996 -10.9887 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1486 -10.0245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3986 -11.3236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8082 -11.8366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0686 -13.3138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9196 -14.2780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5100 -13.7650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2496 -12.2877 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1696 -15.5770 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.8186 -14.6128 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.3082 -11.8366 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.6382 -7.2483 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9681 -2.6600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8086 -0.8479 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8086 -0.8479 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2981 1.9284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0481 6.8515 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7981 5.5525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0481 4.2535 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.2981 5.5525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0481 4.2535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5481 4.2535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0481 4.2535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.5481 4.2535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.5481 2.7535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.0481 4.2535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.7981 2.9544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.5481 5.7535 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.0481 6.8515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7981 8.1506 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5586 9.6278 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0586 9.6278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6447 8.2470 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.8086 10.9268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3086 10.9268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0586 12.2259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8086 13.5249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5586 14.8239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8576 14.0739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3086 16.1230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8086 16.1230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2596 15.5739 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0586 12.2259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9095 10.5920 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2500 8.7799 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7500 10.2799 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7500 7.2799 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9895 10.2571 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8086 10.2571 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2181 7.8157 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8086 5.3743 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8806 5.5216 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7578 4.3265 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5194 3.1544 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2395 3.4056 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2367 3.3628 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5202 0.7885 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2578 -1.1705 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4215 -1.4979 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6491 0.9642 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9673 -0.3117 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6715 2.7970 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1595 1.8121 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7580 -0.8169 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7580 0.8169 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2388 -1.4819 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7500 -1.2990 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0982 -4.5546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8991 -2.9329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5000 -5.1962 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6595 -5.9822 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3547 -4.9989 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1491 -8.7584 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1491 -6.8300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7116 -9.4307 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0972 -8.9922 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0905 -8.3073 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2137 -9.2666 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6683 -6.0070 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2730 -7.5922 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1595 -4.4101 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0363 -5.3695 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6491 -3.5623 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9856 -2.3149 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0420 -1.5191 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4991 -2.6503 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7947 -1.3259 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -5.1962 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5377 -6.5965 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7044 -3.8718 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9309 -10.1193 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6778 -11.0679 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5016 -8.3628 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0889 -12.0684 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5760 -11.0091 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5068 -10.6752 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0413 -10.3367 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8237 -11.5550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7612 -14.1589 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0735 -15.8699 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7114 -14.7228 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8992 -14.3484 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5371 -11.6754 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3993 -10.8388 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.5477 -12.8337 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.4888 -11.6494 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.6751 -8.9104 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6277 -7.6161 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.3628 -7.1995 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.4238 -6.5190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.2949 -8.6230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.4429 -10.5439 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.6168 -13.4630 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.9403 -15.3568 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -18.5781 -14.2098 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -17.6754 -10.0574 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -18.9037 -11.3518 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -19.5235 -11.0644 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -19.1369 -14.6028 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.8793 -16.0373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3004 -15.2966 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0125 -16.5503 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1414 -14.4463 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9134 -9.2361 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7053 -9.0664 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9991 -7.7420 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5691 2.3251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8222 3.2736 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8406 0.4756 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2291 4.2535 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9240 3.2148 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0084 2.6978 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 -3.6241 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1770 -0.9334 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0783 -1.2897 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1902 -3.7998 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4612 -6.3149 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0796 -7.6994 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6243 -7.6725 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5305 -5.6504 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3804 -6.0778 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3986 -5.7711 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8602 -8.3881 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1312 -10.9032 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3400 -9.1766 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4014 -10.6111 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0107 -11.1715 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0504 -10.6661 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0686 -10.3594 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5302 -12.9764 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9425 -15.3750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0100 -13.7650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0714 -15.1994 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6808 -15.7599 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2326 -15.9936 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2109 -13.0345 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5409 -8.4462 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8709 -3.8579 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2640 -0.4849 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3086 -0.8479 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2009 0.7304 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2981 2.9544 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5481 2.7535 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7310 5.7423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.8653 2.7646 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.0481 5.7535 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.5481 1.2535 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.0036 2.3905 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.0593 2.5706 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.7981 5.5525 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.2981 2.9544 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.0481 1.6554 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.8472 6.5035 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4289 6.2655 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6674 7.4376 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2981 8.1506 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0586 9.6278 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3576 11.4759 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8607 13.1286 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.0065 12.6221 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5096 14.2749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.1567 13.3239 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.8997 15.1529 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.2716 12.6932 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5586 17.4220 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.5586 17.4220 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.5586 14.8239 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2596 17.0739 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3086 13.5249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2565 13.1286 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7596 11.4759 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6595 11.8910 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 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 14 16 1 0 16 17 1 0 17 18 2 0 17 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 38 39 1 0 39 40 1 0 40 41 1 0 38 42 1 0 37 43 1 0 33 44 1 0 33 45 1 0 32 46 1 0 46 47 1 0 47 48 1 0 48 49 1 0 49 50 1 0 50 51 1 0 51 52 1 0 51 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 63 64 1 0 64 65 1 0 65 66 1 0 66 67 1 0 67 68 1 0 68 69 1 0 67 70 1 0 66 71 1 0 65 72 1 0 50 73 1 0 49 74 1 0 48 75 1 0 29 76 1 0 22 77 1 0 22 78 1 0 13 79 1 0 79 80 1 0 80 81 1 0 81 82 1 0 82 83 1 0 83 84 1 0 84 85 1 0 84 86 1 0 83 87 1 0 87 88 1 0 88 89 1 0 89 90 1 0 90 91 1 0 91 92 1 0 92 93 1 0 91 94 1 0 90 95 1 0 95 96 1 0 96 97 1 0 97 98 1 0 98 99 1 0 99100 1 0 100101 1 0 99102 1 0 98103 1 0 97104 1 0 89105 1 0 82106 1 0 81107 1 0 12108 1 0 11109 1 0 5110 1 0 110111 1 0 111112 2 0 111113 1 0 113114 2 3 114115 1 0 115116 1 0 116117 1 0 117118 1 0 117119 1 0 119120 2 0 117121 1 0 113122 1 0 122123 1 0 4124 1 0 124125 1 0 125126 2 0 125127 1 0 127128 2 3 128129 1 0 129130 1 0 130131 1 0 131132 1 0 131133 1 0 133134 2 0 131135 1 0 127136 1 0 3137 1 0 7 2 1 0 69 64 1 0 85 80 1 0 93 88 1 0 101 96 1 0 15 10 1 0 24 19 1 0 40 19 1 0 38 25 1 0 37 28 1 0 34 29 1 0 52 47 1 0 60 55 1 0 1138 1 0 1139 1 0 1140 1 0 2141 1 0 3142 1 0 4143 1 0 5144 1 0 6145 1 0 9146 1 0 9147 1 0 10148 1 0 11149 1 0 12150 1 0 13151 1 0 14152 1 0 20153 1 0 20154 1 0 21155 1 0 21156 1 0 23157 1 0 23158 1 0 24159 1 0 26160 1 0 27161 1 0 27162 1 0 28163 1 0 30164 1 0 30165 1 0 31166 1 0 31167 1 0 32168 1 0 34169 1 0 35170 1 0 35171 1 0 36172 1 0 36173 1 0 39174 1 0 39175 1 0 40176 1 0 41177 1 0 42178 1 0 42179 1 0 42180 1 0 43181 1 0 43182 1 0 43183 1 0 44184 1 0 44185 1 0 44186 1 0 45187 1 0 45188 1 0 45189 1 0 47190 1 0 48191 1 0 49192 1 0 50193 1 0 51194 1 0 53195 1 0 53196 1 0 55197 1 0 56198 1 0 57199 1 0 58200 1 0 59201 1 0 59202 1 0 61203 1 0 62204 1 0 64205 1 0 65206 1 0 66207 1 0 67208 1 0 68209 1 0 68210 1 0 70211 1 0 71212 1 0 72213 1 0 73214 1 0 74215 1 0 75216 1 0 76217 1 0 76218 1 0 76219 1 0 77220 1 0 77221 1 0 77222 1 0 78223 1 0 78224 1 0 78225 1 0 80226 1 0 81227 1 0 82228 1 0 83229 1 0 84230 1 0 86231 1 0 86232 1 0 86233 1 0 88234 1 0 89235 1 0 90236 1 0 91237 1 0 92238 1 0 92239 1 0 94240 1 0 96241 1 0 97242 1 0 98243 1 0 99244 1 0 100245 1 0 100246 1 0 102247 1 0 103248 1 0 104249 1 0 105250 1 0 106251 1 0 107252 1 0 108253 1 0 109254 1 0 114255 1 0 115256 1 0 115257 1 0 116258 1 0 116259 1 0 118260 1 0 118261 1 0 118262 1 0 119263 1 0 120264 1 0 120265 1 0 121266 1 0 122267 1 0 122268 1 0 123269 1 0 128270 1 0 129271 1 0 129272 1 0 130273 1 0 130274 1 0 132275 1 0 132276 1 0 132277 1 0 133278 1 0 134279 1 0 134280 1 0 135281 1 0 136282 1 0 136283 1 0 136284 1 0 137285 1 0 M END

Standard InCHIKey	XTKIFEUKAOFVDD-FJZFINPGSA-N
Standard InCHI	InChI=1S/C94H148O43/c1-15-89(10,118)25-17-19-40(3)76(115)131-72-56(101)41(4)126-84(75(72)132-77(116)43(33-95)20-18-26-90(11,119)16-2)125-39-51-61(106)63(108)74(136-81-68(113)64(109)70(42(5)127-81)133-80-69(114)71(49(99)37-122-80)134-78-65(110)57(102)46(96)34-120-78)85(129-51)137-86(117)94-30-29-87(6,7)31-45(94)44-21-22-53-91(12)27-24-55(88(8,9)52(91)23-28-92(53,13)93(44,14)32-54(94)100)130-82-67(112)62(107)60(105)50(128-82)38-124-83-73(59(104)48(98)36-123-83)135-79-66(111)58(103)47(97)35-121-79/h15-16,19-21,41-42,45-75,78-85,95-114,118-119H,1-2,17-18,22-39H2,3-14H3/b40-19+,43-20+/t41-,42-,45-,46+,47+,48-,49+,50+,51+,52-,53+,54+,55-,56-,57-,58-,59-,60+,61+,62-,63-,64-,65+,66+,67+,68+,69+,70-,71-,72+,73+,74+,75+,78-,79-,80-,81-,82-,83-,84+,85-,89-,90?,91-,92+,93+,94+/m0/s1
SMILES	CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC(=O)C34CCC(CC3C5=CCC6C7(CCC(C(C7CCC6(C5(CC4O)C)C)(C)C)OC8C(C(C(C(O8)COC9C(C(C(CO9)O)O)OC1C(C(C(CO1)O)O)O)O)O)O)C)(C)C)OC1C(C(C(C(O1)C)OC1C(C(C(CO1)O)OC1C(C(C(CO1)O)O)O)O)O)O)O)O)OC(=O)C(=CCCC(C)(C=C)O)CO)OC(=O)C(=CCCC(C)(C=C)O)C)O

Calculated Properties

Physi-Chem Properties

Molecular Weight:	1964.94	Volume:	1880.033 ? Van der Waals volume.
Dense:	1.045	LogP:	-0.364 ? The logarithm of the n-octanol/water distribution coefficients.
logD7.4:	0.542 ? The logarithm of the n-octanol/water distribution coefficient at pH=7.4.	LogS:	-4.387 ? The logarithm of aqueous solubility value.
Rotatable Bonds:	34.0	Rigid Bonds:	81.0
TPSA:	662.41 ? Topological Polar Surface Area.	H-Bond Acceptor:	43.0
H-Bond Donor:	22.0	Rings:	13.0
Heavy Atoms:	43.0

MedChem Properties

QED Drug-Likeness Score:	0.01	GASA:	1.0 ? GASA represents the probability of being difficult to synthesize, ranging from 0 to 1.
Synthetic Accessibility Score:	8.524	Fsp³:	0.862
MCE-18:	295.429 ? 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:	0.027	Fluc inhibitor:	0.0 ? The fluc inhibitor value is the probability of being fLuc inhibitors, within the range of 0 to 1.
Blue fluorescence:	0.001 ? The blue fluorescence value is the probability of being blue fluorescence, within the range of 0 to 1	Green fluorescence:	0.334 ? The green fluorescence value is the probability of being green fluorescence, within the range of 0 to 1
Reactive compounds:	0.411	Promiscuous compounds:	0.002

ADMET Properties (ADMETlab3.0)

ADMET: Absorption

Caco-2 Permeability:	-6.328	MDCK Permeability:	-4.894
Pgp-inhibitor:	0.0	Pgp-substrate:	1.0
PAMPA:	1.0 ? The experimental data for Peff was logarithmically transformed (logPeff). Molecules with log Peff values below 2.0 were classified as low-permeability (Category 0), while those with log Peff values exceeding 2.5 were classified as high-permeability (Category 1).	Human Intestinal Absorption (HIA):	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:	1.0
Plasma Protein Binding (PPB):	9.157%	Volume Distribution (VD):	-0.476
Fu:	30.866% ? The fraction unbound in plasms.	OATP1B1 inhibitor:	0.0
OATP1B3 inhibitor:	0.994	BCRP inhibitor:	0.002
BSEP inhibitor:	0.0

ADMET: Metabolism

CYP1A2-inhibitor:	0.0	CYP1A2-substrate:	0.0
CYP2C19-inhibitor:	0.024	CYP2C19-substrate:	0.0
CYP2C9-inhibitor:	0.014	CYP2C9-substrate:	0.0
CYP2D6-inhibitor:	0.0	CYP2D6-substrate:	0.0
CYP3A4-inhibitor:	0.001	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):

-2.078

Half-life (T1/2):

6.252

ADMET: Toxicity

hERG Blockers:	0.001	hERG Blockers (10um):	0.183
Human Hepatotoxicity (H-HT):	0.119	Drug-induced Liver Injury (DILI):	0.062
AMES Toxicity:	0.683	Rat Oral Acute Toxicity:	0.014
Maximum Recommended Daily Dose:	0.203	Skin Sensitization:	0.019
Carcinogencity:	0.0	Eye Corrosion:	0.0
Eye Irritation:	0.0	Respiratory Toxicity:	0.0
Drug-induced Neurotoxicity:	0.183	Ototoxicity:	1.0
Hematotoxicity:	0.0	Drug-induced Nephrotoxicity:	0.013
Genotoxicity:	0.01	RPMI-8226 Immunitoxicity:	0.202
A549 Cytotoxicity:	0.005	Hek293 Cytotoxicity:	0.991
BCF:	-0.309 ? 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:	4.219 ? 48 hour Tetrahymena pyriformis IGC50. The unit of IGC50 is -log10[(mg/L)/(1000*MW)].
LC50DM:	6.941 ? 48 hour Daphnia magna LC50. The unit of LC50DM is -log10[(mg/L)/(1000*MW)].	LC50FM:	4.409 ? 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
NPO20608	Gleditsia sinensis	Species	Fabaceae	Eukaryota	anomalous fruits	n.a.	n.a.	PMID[25442304]
NPO20608	Gleditsia sinensis	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO20608	Gleditsia sinensis	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO20608	Gleditsia sinensis	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO20608	Gleditsia sinensis	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO20608	Gleditsia sinensis	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO20608	Gleditsia sinensis	Species	Fabaceae	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
Activity	2
IC50	2

Activity Type	# Activity
Cell line	4

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
NPT380	Cell line	U-251	Homo sapiens	Activity	=	29.22	%	PMID[25442304]
NPT76	Cell line	C6	Rattus norvegicus	Activity	=	26.53	%	PMID[11975483]
NPT380	Cell line	U-251	Homo sapiens	IC50	=	43100.0	nM	PMID[25442304]
NPT76	Cell line	C6	Rattus norvegicus	IC50	=	30260.0	nM	PMID[15620238]

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 NPC472270 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	27091
0.1-0.2	20080
0.2-0.3	1923
0.3-0.4	464
0.4-0.5	177
0.5-0.6	85
0.6-0.7	23
0.7-0.8	0
0.8-0.85	1
0.85-0.9	0
0.9-0.95	0
0.95-1	1

Similarity Score	Similarity Level	Natural Product ID
1.0	High Similarity	NPC112492
0.8067	Intermediate Similarity	NPC23020
0.7945	Intermediate Similarity	NPC472268
0.7895	Intermediate Similarity	NPC472269
0.7801	Intermediate Similarity	NPC102505
0.7801	Intermediate Similarity	NPC488514
0.7755	Intermediate Similarity	NPC297950
0.7394	Intermediate Similarity	NPC309223
0.7357	Intermediate Similarity	NPC13998
0.7095	Intermediate Similarity	NPC8524
0.7047	Intermediate Similarity	NPC33012
0.6972	Remote Similarity	NPC85154
0.6824	Remote Similarity	NPC224381
0.6644	Remote Similarity	NPC70809
0.6415	Remote Similarity	NPC484830
0.6374	Remote Similarity	NPC488204
0.6338	Remote Similarity	NPC104137
0.6338	Remote Similarity	NPC26626
0.6243	Remote Similarity	NPC488201
0.6242	Remote Similarity	NPC473386
0.6235	Remote Similarity	NPC322904
0.6216	Remote Similarity	NPC471577
0.62	Remote Similarity	NPC286457
0.6169	Remote Similarity	NPC220160
0.6125	Remote Similarity	NPC475177
0.6114	Remote Similarity	NPC475527
0.6089	Remote Similarity	NPC187497
0.6071	Remote Similarity	NPC488526
0.6053	Remote Similarity	NPC471580
0.6038	Remote Similarity	NPC480421
0.6036	Remote Similarity	NPC475444
0.6036	Remote Similarity	NPC473679
0.6012	Remote Similarity	NPC478559
0.6012	Remote Similarity	NPC478560
0.5948	Remote Similarity	NPC470876
0.5948	Remote Similarity	NPC475514
0.5935	Remote Similarity	NPC144644
0.5935	Remote Similarity	NPC170407
0.592	Remote Similarity	NPC324933
0.5917	Remote Similarity	NPC485563
0.5886	Remote Similarity	NPC68767
0.5879	Remote Similarity	NPC329893
0.5866	Remote Similarity	NPC174336
0.5866	Remote Similarity	NPC488513
0.5833	Remote Similarity	NPC37860
0.5824	Remote Similarity	NPC311178
0.5813	Remote Similarity	NPC480422
0.5795	Remote Similarity	NPC319719
0.5786	Remote Similarity	NPC293031
0.5781	Remote Similarity	NPC475345
0.5779	Remote Similarity	NPC473452
0.5733	Remote Similarity	NPC123522
0.573	Remote Similarity	NPC488200
0.5698	Remote Similarity	NPC222951
0.5674	Remote Similarity	NPC475599
0.5636	Remote Similarity	NPC489208
0.5629	Remote Similarity	NPC484831
0.5621	Remote Similarity	NPC480423
0.5621	Remote Similarity	NPC484829
0.5588	Remote Similarity	NPC233223
0.5588	Remote Similarity	NPC183816
0.5588	Remote Similarity	NPC43589
0.5587	Remote Similarity	NPC488203
0.5584	Remote Similarity	NPC488560
0.557	Remote Similarity	NPC236638
0.557	Remote Similarity	NPC294453
0.5517	Remote Similarity	NPC164389
0.5517	Remote Similarity	NPC232237
0.5513	Remote Similarity	NPC237191
0.547	Remote Similarity	NPC488202
0.5465	Remote Similarity	NPC300655
0.5465	Remote Similarity	NPC196874
0.546	Remote Similarity	NPC489209
0.546	Remote Similarity	NPC153673
0.5439	Remote Similarity	NPC329878
0.543	Remote Similarity	NPC815
0.5414	Remote Similarity	NPC265699
0.5389	Remote Similarity	NPC475649
0.5376	Remote Similarity	NPC475584
0.5376	Remote Similarity	NPC475152
0.5375	Remote Similarity	NPC481081
0.537	Remote Similarity	NPC142151
0.5366	Remote Similarity	NPC110385
0.5366	Remote Similarity	NPC51099
0.5361	Remote Similarity	NPC275225
0.535	Remote Similarity	NPC4749
0.5349	Remote Similarity	NPC475394
0.5346	Remote Similarity	NPC41061
0.5346	Remote Similarity	NPC227551
0.528	Remote Similarity	NPC305981
0.5276	Remote Similarity	NPC482010
0.5276	Remote Similarity	NPC267694
0.527	Remote Similarity	NPC105800
0.5256	Remote Similarity	NPC123199
0.5253	Remote Similarity	NPC481080
0.5251	Remote Similarity	NPC113620
0.5247	Remote Similarity	NPC261506
0.5247	Remote Similarity	NPC4328
0.5244	Remote Similarity	NPC250247
0.5223	Remote Similarity	NPC475160
0.5223	Remote Similarity	NPC473714
0.522	Remote Similarity	NPC57484
0.5193	Remote Similarity	NPC100612
0.5185	Remote Similarity	NPC202828
0.5185	Remote Similarity	NPC119592
0.516	Remote Similarity	NPC476113
0.5153	Remote Similarity	NPC302543
0.5132	Remote Similarity	NPC481079
0.5128	Remote Similarity	NPC79643
0.5127	Remote Similarity	NPC283417
0.5127	Remote Similarity	NPC200049
0.5125	Remote Similarity	NPC476068
0.5125	Remote Similarity	NPC21691
0.5105	Remote Similarity	NPC1046
0.5086	Remote Similarity	NPC45606
0.5068	Remote Similarity	NPC173583
0.5065	Remote Similarity	NPC207738
0.5064	Remote Similarity	NPC60557
0.5064	Remote Similarity	NPC67857

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC472270 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.5 or Top200).

range	Tanimoto Coefficient
0-0.1	8096
0.1-0.2	1028
0.2-0.3	25
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