NPASS Compound

Natural Product: NPC488513

Natural Product ID	NPC488513
Common Name ? The InCHIKey will be temporarily assigned as the "Common Name" if no IUPAC name or alternative short name is available.	LAKXMIQNJSJBRG-PBSDVJIDSA-N
IUPAC Name	n.a.
Synonyms
Synthetic Gene Cluster	n.a.
ChEMBL Identifier	n.a.
PubChem CID	44584164
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 313327 0 0 0 0 0 0 0 0999 V2000 -0.2445 -8.9434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2686 -10.3530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7458 -10.6135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4853 -12.0907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0062 -9.1362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2667 -7.6590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5272 -6.1818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3781 -5.2176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0314 -5.7307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6386 -3.7404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1002 -3.4030 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4895 -2.7762 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 -0.4895 -2.7762 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 -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 -4.5000 7.7942 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 -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 -4.2709 12.0477 0.0000 O 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 -0.0000 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 0.0000 2.5981 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 3.5623 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6595 9.6063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9200 11.0835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3296 10.5705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4786 11.5347 0.0000 C 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 -7.8086 13.5249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5586 14.8239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3086 16.1230 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.5586 17.4220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9681 17.9350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2286 19.4123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0796 20.3764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6700 19.8634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4095 18.3862 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.2286 21.3406 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.6382 18.8992 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.2286 16.4578 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.6382 15.9448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.8986 17.4220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.3082 17.9350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.4572 16.9709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.1968 15.4937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.7872 14.9806 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -15.2072 18.2699 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.5582 19.2341 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.3986 17.4220 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6595 12.5607 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.7181 13.0119 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.2286 10.2356 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.5796 9.2714 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1491 6.8300 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 3.2920 2.3780 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 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 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 8.4681 -0.9642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8777 -1.4772 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.0268 -0.5130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7768 -1.8121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2768 -1.8121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0268 -0.5130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2768 0.7860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6863 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7768 0.7860 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.1758 -1.4772 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.0163 -3.2893 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3672 -2.3251 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9095 0.5130 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0586 -3.4056 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2395 -3.4056 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8300 -0.9642 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5695 0.5130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0695 0.5130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8195 1.8121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0695 3.1111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5695 3.1111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8300 4.5883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8195 1.8121 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4791 3.6241 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7395 5.1013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1491 4.5883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2981 5.5525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0377 7.0297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6281 7.5427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4791 6.5786 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5377 7.0297 0.0000 O 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 10.5481 4.2535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2877 5.7307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4367 6.6949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8463 6.1818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1067 4.7046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9577 3.7404 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.1067 7.6590 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2877 7.6590 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8781 5.2176 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3991 3.2893 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9686 0.8479 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8090 -0.9642 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2230 -10.8739 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7360 -12.2835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2588 -12.5439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7458 -13.9535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7100 -15.1025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1872 -14.8421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7002 -13.4325 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4109 -15.8525 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4109 -17.3525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7100 -18.1025 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1119 -18.1025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1872 -18.8525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9372 -17.5535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4862 -19.6025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4467 -13.2035 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8523 -13.9535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1119 -15.1025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4012 -16.5121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8784 -16.7726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8425 -15.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8067 -16.7726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7709 -17.9216 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3295 -14.2140 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3653 -18.1821 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0761 -16.7726 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0761 -13.9535 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2588 -11.0439 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7217 -8.6830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7197 -7.7944 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8285 -11.3760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0081 -11.8302 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6672 -13.0143 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3031 -13.0140 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5042 -9.2147 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6360 -8.5261 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7439 -7.9195 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7895 -7.3986 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9367 -5.6688 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4816 -7.1402 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3688 -4.2691 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4410 -6.2437 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 2.3816 -1.2136 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 -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 -1.9240 -3.2148 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0068 -2.8810 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0509 -4.2107 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 -3.5691 -2.3251 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 -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 -4.9134 9.2361 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 -7.3482 8.4517 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9895 10.5705 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 -0.9309 10.1193 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 -3.1219 13.0119 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 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 1.4888 5.0133 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 1.4816 2.8326 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 1.9935 4.7360 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 2.9943 2.4675 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1409 3.4055 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4646 11.4465 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4786 9.6063 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8882 12.0477 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6567 14.4463 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6595 14.4891 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9394 14.2379 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1778 15.4100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3006 16.6051 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4236 18.2980 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9786 20.7113 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3296 21.6755 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1700 19.8634 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4095 21.3406 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9681 22.8178 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.3653 20.2112 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0521 14.5640 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.0033 18.9184 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.4572 18.8992 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.8668 16.4578 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.4572 14.0164 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.6968 15.4937 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.7072 18.2699 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.4609 20.4320 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6486 18.7211 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.6209 14.2098 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.7286 10.2356 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4823 8.0735 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6106 7.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6047 1.4963 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6535 -2.8580 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1386 -3.7404 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2869 -2.1112 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9614 0.7468 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1308 -2.4257 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8055 0.4974 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0038 0.5840 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0372 -3.2893 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6863 -2.3251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.2848 0.3039 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0163 2.2632 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3489 2.7606 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3673 -0.0375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.0958 1.8121 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.5854 -0.9642 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1653 -4.2535 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1067 -3.8023 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4681 -3.9186 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 -4.8828 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3260 -0.3258 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5613 0.3563 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1677 2.4696 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8090 4.5883 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4375 4.0953 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3263 4.6930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3320 4.6668 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0905 6.0655 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2841 5.4643 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1720 3.4913 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5416 6.3914 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2981 8.5069 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4791 8.5069 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3781 8.8418 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7722 8.5113 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2877 2.7762 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8743 7.1726 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1867 7.9939 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3463 6.1818 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0095 3.5067 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5163 5.2176 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5163 8.1721 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7263 9.0935 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4395 3.7832 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3018 2.0914 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3781 1.3609 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1573 -1.6217 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0351 -11.5335 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7864 -12.8303 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0883 -15.3017 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2230 -16.5121 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6644 -15.1025 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1872 -16.3421 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8619 -19.4016 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7909 -16.9046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4372 -20.1516 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1351 -18.4563 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5564 -16.9675 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9792 -16.4746 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7362 -20.9016 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3890 -18.4046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7852 -20.3525 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3653 -12.5439 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1908 -16.1446 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7641 -17.9675 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2591 -17.3586 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1416 -14.8735 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0796 -18.0845 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9558 -15.8084 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2481 -17.6612 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5789 -19.0637 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5891 -18.1821 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5533 -14.2140 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4567 -10.1412 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 1 0 3 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 8 10 1 0 10 11 2 0 10 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 18 20 1 0 16 21 1 0 21 22 2 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 6 25 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 6 30 32 1 0 32 33 1 0 30 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 37 38 1 6 37 39 1 0 39 40 1 1 39 41 1 0 41 42 1 0 42 43 1 0 29 44 1 0 44 45 1 0 45 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 52 53 1 0 53 54 1 0 54 55 1 0 55 56 1 0 56 57 1 0 55 58 1 0 54 59 1 0 53 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 64 67 1 0 63 68 1 0 62 69 1 0 49 70 1 0 48 71 1 0 47 72 1 0 46 73 1 0 28 74 1 0 15 75 1 6 75 76 2 0 75 77 1 0 77 78 1 0 78 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 85 86 1 0 86 87 1 0 87 88 1 0 88 89 1 0 89 90 1 0 89 91 1 0 88 92 1 0 87 93 1 0 86 94 1 0 82 95 1 0 81 96 1 0 80 97 1 0 79 98 1 0 98 99 1 0 99100 1 0 100101 1 0 101102 1 0 102103 1 0 103104 1 0 103105 1 0 102106 1 0 106107 1 0 107108 1 0 108109 1 0 109110 1 0 110111 1 0 111112 1 0 110113 1 0 109114 1 0 114115 1 0 115116 1 0 116117 1 0 117118 1 0 118119 1 0 119120 1 0 118121 1 0 117122 1 0 116123 1 0 108124 1 0 101125 1 0 100126 1 0 3127 1 6 127128 1 0 128129 1 0 129130 1 0 130131 1 0 131132 1 0 132133 1 0 131134 1 0 134135 1 0 135136 2 0 135137 1 0 137138 1 0 138139 1 0 138140 1 0 130141 1 0 141142 1 0 142143 1 0 143144 1 0 144145 1 0 145146 1 0 146147 1 0 147148 1 0 146149 1 0 145150 1 0 144151 1 0 143152 1 0 129153 1 0 18 13 1 0 39 21 1 0 70 45 1 0 95 78 1 0 105 99 1 0 112107 1 0 120115 1 0 133128 1 0 149142 1 0 42 15 1 0 57 52 1 0 66 61 1 0 91 85 1 0 37 24 1 0 34 25 1 0 1154 1 0 1155 1 0 2156 1 0 4157 1 0 4158 1 0 4159 1 0 5160 1 0 5161 1 0 6162 1 0 6163 1 0 7164 1 0 9165 1 0 9166 1 0 9167 1 0 13168 1 1 14169 1 0 14170 1 0 16171 1 1 17172 1 0 17173 1 0 19174 1 0 19175 1 0 19176 1 0 20177 1 0 20178 1 0 20179 1 0 22180 1 0 23181 1 0 23182 1 0 24183 1 1 26184 1 0 26185 1 0 26186 1 0 27187 1 0 27188 1 0 28189 1 1 29190 1 1 31191 1 0 31192 1 0 31193 1 0 32194 1 0 32195 1 0 33196 1 0 34197 1 1 35198 1 0 35199 1 0 36200 1 0 36201 1 0 38202 1 0 38203 1 0 38204 1 0 40205 1 0 40206 1 0 40207 1 0 41208 1 0 41209 1 0 42210 1 1 43211 1 0 45212 1 6 46213 1 1 47214 1 6 48215 1 1 49216 1 6 50217 1 0 50218 1 0 52219 1 6 53220 1 1 54221 1 6 55222 1 6 56223 1 0 56224 1 0 58225 1 0 59226 1 0 61227 1 1 62228 1 6 63229 1 1 64230 1 6 65231 1 0 65232 1 0 67233 1 0 68234 1 0 69235 1 0 71236 1 0 72237 1 0 73238 1 0 74239 1 0 78240 1 1 79241 1 6 80242 1 1 81243 1 6 82244 1 1 83245 1 0 83246 1 0 85247 1 1 86248 1 6 87249 1 6 88250 1 1 89251 1 6 90252 1 0 90253 1 0 90254 1 0 92255 1 0 93256 1 0 94257 1 0 96258 1 0 97259 1 0 99260 1 1 100261 1 6 101262 1 6 102263 1 1 103264 1 6 104265 1 0 104266 1 0 104267 1 0 107268 1 1 108269 1 6 109270 1 1 110271 1 6 111272 1 0 111273 1 0 113274 1 0 115275 1 6 116276 1 1 117277 1 6 118278 1 1 119279 1 0 119280 1 0 121281 1 0 122282 1 0 123283 1 0 124284 1 0 125285 1 0 126286 1 0 128287 1 1 129288 1 6 130289 1 1 131290 1 1 132291 1 0 132292 1 0 137293 1 0 137294 1 0 138295 1 0 139296 1 0 139297 1 0 139298 1 0 140299 1 0 140300 1 0 140301 1 0 142302 1 6 143303 1 1 144304 1 6 145305 1 1 146306 1 6 147307 1 0 147308 1 0 148309 1 0 150310 1 0 151311 1 0 152312 1 0 153313 1 0 M END

Standard InCHIKey	LAKXMIQNJSJBRG-PBSDVJIDSA-N
Standard InCHI	InChI=1S/C100H160O53/c1-14-95(9,153-87-75(129)78(50(34-137-87)141-55(109)22-36(2)3)148-89-71(125)64(118)60(114)47(27-101)142-89)20-15-16-37(4)82(130)145-54-26-100(93(131)152-92-80(66(120)62(116)49(144-92)32-136-83-70(124)63(117)56(110)38(5)139-83)150-88-73(127)67(121)76(39(6)140-88)146-86-74(128)77(46(107)31-134-86)147-84-68(122)57(111)43(104)28-132-84)41(23-94(54,7)8)40-17-18-52-96(10)24-42(103)81(97(11,35-102)51(96)19-21-98(52,12)99(40,13)25-53(100)108)151-90-72(126)65(119)61(115)48(143-90)33-138-91-79(59(113)45(106)30-135-91)149-85-69(123)58(112)44(105)29-133-85/h14,16-17,36,38-39,41-54,56-81,83-92,101-108,110-129H,1,15,18-35H2,2-13H3/b37-16+/t38-,39-,41+,42-,43+,44+,45-,46+,47+,48+,49+,50-,51+,52+,53-,54-,56-,57-,58-,59-,60+,61+,62+,63+,64-,65-,66-,67-,68+,69+,70+,71+,72+,73+,74+,75+,76-,77-,78-,79+,80+,81-,83+,84-,85-,86-,87-,88-,89-,90-,91-,92-,95+,96-,97-,98+,99+,100+/m0/s1
SMILES	C=C[C@](C)(CC/C=C(C)/C(=O)O[C@H]1C[C@]2([C@H](CC1(C)C)C1=CC[C@@H]3[C@@]4(C)C[C@@H]([C@@H]([C@@](C)(CO)[C@@H]4CC[C@@]3(C)[C@]1(C)C[C@@H]2O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO[C@H]2[C@@H]([C@H]([C@H](CO2)O)O)O[C@H]2[C@@H]([C@H]([C@@H](CO2)O)O)O)O1)O)O)O)O)C(=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO[C@H]2[C@@H]([C@@H]([C@H]([C@H](C)O2)O)O)O)O1)O)O)O[C@H]1[C@@H]([C@@H]([C@H]([C@H](C)O1)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O)O)O)O)O[C@H]1[C@@H]([C@H]([C@H](CO1)OC(=O)CC(C)C)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)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
NPO27443	Gymnocladus chinensis	Species	Fabaceae	Eukaryota	Fruits	n.a.	n.a.	PMID[7494144]
NPO7631	Gleditsia japonica	Species	Fabaceae	Eukaryota	Fruits	n.a.	n.a.	PMID[7494144]
NPO7631	Gleditsia japonica	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO7631	Gleditsia japonica	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO27443	Gymnocladus chinensis	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO7631	Gleditsia japonica	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
EC50	1
IC50	1

Activity Type	# Activity
Cell line	1
Organism	1

Molecular-level activity

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference

In vitro activity

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT759	Cell line	H9	Homo sapiens	IC50	=	14000.0	nM	PMID[7494144]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	EC50	=	2700.0	nM	PMID[7494144]

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 NPC488513 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	27641
0.1-0.2	19602
0.2-0.3	1891
0.3-0.4	492
0.4-0.5	156
0.5-0.6	53
0.6-0.7	21
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
0.7107	Intermediate Similarity	NPC329893
0.7024	Intermediate Similarity	NPC322904
0.6909	Remote Similarity	NPC311178
0.6909	Remote Similarity	NPC478559
0.6909	Remote Similarity	NPC478560
0.6867	Remote Similarity	NPC222951
0.6768	Remote Similarity	NPC43589
0.6727	Remote Similarity	NPC300655
0.6707	Remote Similarity	NPC329878
0.659	Remote Similarity	NPC324933
0.6552	Remote Similarity	NPC319719
0.6514	Remote Similarity	NPC265699
0.6369	Remote Similarity	NPC233223
0.6369	Remote Similarity	NPC183816
0.6331	Remote Similarity	NPC196874
0.6312	Remote Similarity	NPC102505
0.6312	Remote Similarity	NPC488514
0.631	Remote Similarity	NPC484829
0.6201	Remote Similarity	NPC488204
0.6167	Remote Similarity	NPC488201
0.6023	Remote Similarity	NPC45606
0.6022	Remote Similarity	NPC187497
0.6011	Remote Similarity	NPC100612
0.5988	Remote Similarity	NPC220838
0.5966	Remote Similarity	NPC475444
0.5966	Remote Similarity	NPC473679
0.5963	Remote Similarity	NPC309223
0.5963	Remote Similarity	NPC144644
0.5963	Remote Similarity	NPC170407
0.5906	Remote Similarity	NPC488517
0.5899	Remote Similarity	NPC113620
0.5866	Remote Similarity	NPC472270
0.5866	Remote Similarity	NPC112492
0.5849	Remote Similarity	NPC237191
0.5818	Remote Similarity	NPC68767
0.5806	Remote Similarity	NPC174336
0.5697	Remote Similarity	NPC224381
0.568	Remote Similarity	NPC480421
0.5665	Remote Similarity	NPC484831
0.5621	Remote Similarity	NPC33012
0.5617	Remote Similarity	NPC473452
0.5617	Remote Similarity	NPC13998
0.559	Remote Similarity	NPC85154
0.5576	Remote Similarity	NPC37860
0.5575	Remote Similarity	NPC484830
0.5562	Remote Similarity	NPC8524
0.5525	Remote Similarity	NPC23020
0.5509	Remote Similarity	NPC142151
0.5508	Remote Similarity	NPC488200
0.5486	Remote Similarity	NPC297950
0.5449	Remote Similarity	NPC70809
0.5444	Remote Similarity	NPC293031
0.5412	Remote Similarity	NPC153673
0.5412	Remote Similarity	NPC51099
0.5402	Remote Similarity	NPC475177
0.538	Remote Similarity	NPC815
0.5372	Remote Similarity	NPC488203
0.5366	Remote Similarity	NPC473386
0.5344	Remote Similarity	NPC488202
0.5337	Remote Similarity	NPC471577
0.533	Remote Similarity	NPC485563
0.5318	Remote Similarity	NPC275225
0.5301	Remote Similarity	NPC471580
0.5281	Remote Similarity	NPC472268
0.5249	Remote Similarity	NPC13989
0.5241	Remote Similarity	NPC286457
0.522	Remote Similarity	NPC207738
0.5189	Remote Similarity	NPC488619
0.5146	Remote Similarity	NPC220160
0.5146	Remote Similarity	NPC267694
0.5091	Remote Similarity	NPC480423
0.508	Remote Similarity	NPC472269
0.5064	Remote Similarity	NPC232237
0.5057	Remote Similarity	NPC110385
0.5031	Remote Similarity	NPC104137
0.5031	Remote Similarity	NPC26626

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC488513 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.5 or Top200).

range	Tanimoto Coefficient
0-0.1	8169
0.1-0.2	961
0.2-0.3	20
0.3-0.4	0
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