NPASS Compound

Natural Product: NPC79900

Natural Product ID	NPC79900
Common Name ? The InCHIKey will be temporarily assigned as the "Common Name" if no IUPAC name or alternative short name is available.	QNXZSNCVVMAUPA-OZYOAYBNSA-N
IUPAC Name	n.a.
Synonyms
Synthetic Gene Cluster	n.a.
ChEMBL Identifier	CHEMBL510739
PubChem CID	9988975
Chemical Classification	CHEMONTID:0000000 [Organic compounds] [CHEMONTID:0000012] Lipids and lipid-like molecules [CHEMONTID:0000258] Steroids and steroid derivatives [CHEMONTID:0001013] Steroidal glycosides [CHEMONTID:0002364] Steroidal saponins

The Chemical Classification was calculated by Classyfire, a software for chemical taxonomy calculation. Reference: DOI:10.1186/s13321-016-0174-y.

Chemical Representations

RDKit 3D 175185 0 0 0 0 0 0 0 0999 V2000 16.9049 -1.3115 -0.5249 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4739 -0.8656 -0.3065 C 0 0 2 0 0 0 0 0 0 0 0 0 14.7860 -1.6597 0.7609 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4706 -2.2178 0.3368 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6756 -1.2854 -0.5524 C 0 0 2 0 0 0 0 0 0 0 0 0 11.8561 -0.3061 0.2553 C 0 0 1 0 0 0 0 0 0 0 0 0 12.6319 1.0054 0.2861 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6377 -0.1198 -0.5466 C 0 0 1 0 0 0 0 0 0 0 0 0 10.8405 -1.0574 -1.7162 C 0 0 2 0 0 0 0 0 0 0 0 0 9.4863 -1.6437 -2.0711 C 0 0 2 0 0 0 0 0 0 0 0 0 8.5601 -0.8595 -1.2058 C 0 0 1 0 0 0 0 0 0 0 0 0 7.2246 -1.4187 -0.9531 C 0 0 2 0 0 0 0 0 0 0 0 0 6.4565 -1.5276 -2.2716 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9924 -1.4657 -2.0809 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3524 -1.2174 -0.9539 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8774 -1.2076 -0.9957 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3047 -0.0921 -0.2120 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9254 -0.1342 1.1803 C 0 0 1 0 0 0 0 0 0 0 0 0 4.4189 0.0924 1.0919 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0955 -0.9841 0.2817 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1965 -2.2394 1.1324 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4736 -0.4591 -0.0672 C 0 0 1 0 0 0 0 0 0 0 0 0 7.2230 0.0094 1.1281 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5957 0.5079 0.7688 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3592 -0.5989 0.0435 C 0 0 2 0 0 0 0 0 0 0 0 0 9.4832 -1.7673 0.9497 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3857 0.8954 1.9402 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9310 -0.1056 -0.0513 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3339 1.0656 -0.4879 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7250 0.9435 -1.4954 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7774 2.0242 -1.5162 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9850 2.7078 -0.1939 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5835 2.9718 0.3165 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4290 4.0911 1.2645 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9612 3.8762 2.5300 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0395 1.7660 0.6684 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7265 1.8474 0.5835 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8483 2.3651 1.1465 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.1620 1.6820 0.9392 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.1570 2.6687 1.5021 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.9561 2.5250 3.0232 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.5433 2.4389 3.4080 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.3980 1.2379 4.3589 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3605 1.2463 5.3363 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5861 2.3554 2.5068 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6197 3.6083 3.5955 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.4650 2.5307 1.2075 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.0508 3.7276 0.8265 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.8093 3.6866 -0.4675 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.6723 4.9380 -0.6275 C 0 0 2 0 0 0 0 0 0 0 0 0 -9.1801 6.0365 0.2790 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.0307 5.5580 1.6969 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9602 4.1739 1.8098 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.9697 6.5224 -0.2421 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.0122 4.6451 -0.3777 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.9802 3.6071 -1.5695 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4997 1.3415 -0.3336 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8247 0.0108 -0.3993 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.0997 -0.3296 -1.1229 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.4596 -1.7376 -0.6212 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.2095 -2.5726 -0.4777 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.9947 -2.0280 -1.1348 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.8127 -2.5463 -2.5516 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5359 -2.2596 -3.0378 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8177 -0.6711 -1.1099 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9853 -2.9387 0.8707 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.4604 -2.3338 -1.3478 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.6046 -2.5504 -0.5935 C 0 0 1 0 0 0 0 0 0 0 0 0 -10.8313 -1.9607 -1.1927 C 0 0 1 0 0 0 0 0 0 0 0 0 -12.1177 -2.6160 -0.8064 C 0 0 2 0 0 0 0 0 0 0 0 0 -12.0292 -4.0738 -0.4983 C 0 0 1 0 0 0 0 0 0 0 0 0 -10.7879 -4.2660 0.3770 C 0 0 1 0 0 0 0 0 0 0 0 0 -10.6909 -5.7223 0.7513 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7094 -6.4902 -0.3968 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.7077 -3.9438 -0.4301 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.1538 -4.4405 0.2439 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.0195 -2.4620 -1.8831 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.9305 -0.6201 -0.7790 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.1308 0.5559 -0.9537 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9666 1.5468 -2.0590 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1527 0.8370 -2.7847 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4373 -3.0021 -1.9477 O 0 0 0 0 0 0 0 0 0 0 0 0 11.7174 -2.0011 -1.2538 O 0 0 0 0 0 0 0 0 0 0 0 0 13.4434 -0.5830 -1.4458 O 0 0 0 0 0 0 0 0 0 0 0 0 14.7357 -1.0203 -1.5978 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9451 -2.4243 -0.5004 H 0 0 0 0 0 0 0 0 0 0 0 0 17.6219 -0.8529 0.1809 H 0 0 0 0 0 0 0 0 0 0 0 0 17.2712 -1.0335 -1.5424 H 0 0 0 0 0 0 0 0 0 0 0 0 15.4749 0.2044 -0.0211 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6474 -1.1152 1.7182 H 0 0 0 0 0 0 0 0 0 0 0 0 15.4510 -2.5286 0.9947 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8604 -2.4819 1.2054 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6675 -3.1314 -0.2625 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7177 -0.6127 1.3052 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9772 1.8240 0.6047 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1449 1.1970 -0.6872 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4278 0.8831 1.0562 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4817 0.9293 -0.8808 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2801 -0.4659 -2.5642 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3022 -1.3945 -3.1423 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4231 0.1463 -1.6892 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1699 -2.4258 -0.5139 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6751 -2.5296 -2.7505 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7475 -0.7692 -2.9968 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3939 -1.6462 -2.9775 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4384 -2.2046 -0.7499 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5432 -1.0464 -2.0673 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5791 0.8826 -0.6885 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7206 -1.0836 1.6785 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7952 0.0061 2.1395 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6827 1.1109 0.7443 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7620 -3.1309 0.6229 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6939 -2.0795 2.0931 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2684 -2.4363 1.3353 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2915 0.4587 -0.7025 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6724 0.9212 1.5126 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2259 -0.6868 1.9818 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1856 0.7931 1.6472 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4805 1.3775 0.0889 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4389 -1.4203 2.0105 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4131 -2.3404 0.8695 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6395 -2.4474 0.8355 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0681 1.5555 2.1844 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1643 1.7072 -0.9139 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2647 -0.0174 -1.3518 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4021 2.7779 -2.2810 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4376 3.6911 -0.3419 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0086 3.2857 -0.6154 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8057 5.0688 0.8343 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6637 4.3300 1.4424 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4191 3.2212 3.0332 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0036 3.4514 0.8907 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2271 0.7678 1.5941 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8639 3.7353 1.2906 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5301 1.6180 3.2881 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3302 3.3196 4.0876 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3894 1.2402 4.8417 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4347 0.2858 3.7917 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9795 1.7235 6.1161 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0683 4.1058 4.2457 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2580 4.5045 0.8136 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5221 2.8251 -0.4747 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6028 5.2852 -1.6789 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9028 6.8799 0.1898 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1296 6.0432 2.1466 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9489 5.8649 2.2653 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0368 7.4418 -0.5798 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0986 4.4189 0.5822 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4984 3.3615 -2.3978 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8055 -0.4787 0.6033 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8770 -0.4166 -2.2240 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8479 -1.5723 0.4195 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4493 -3.5490 -0.9947 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1131 -2.4555 -0.5573 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5331 -2.0884 -3.2558 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9015 -3.6670 -2.5579 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8950 -2.7315 -2.4370 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3827 -3.7274 0.8401 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4113 -2.1523 0.4242 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7010 -1.9177 -2.2978 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.5349 -2.1069 0.1006 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.9057 -4.6885 -1.3923 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8257 -3.6118 1.2782 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6764 -5.8778 1.2187 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4726 -6.0218 1.4820 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0230 -7.4171 -0.2312 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.6363 -5.1707 -0.2636 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.5353 -2.8067 -2.6841 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.5920 -0.5431 -0.0289 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5983 0.7962 -1.8064 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8186 0.6992 -2.5433 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7218 0.3538 -2.7440 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7602 -3.3722 -1.3482 H 0 0 0 0 0 0 0 0 0 0 0 0 14.8015 -2.0455 -2.0180 H 0 0 0 0 0 0 0 0 0 0 0 0 15.2238 -0.3051 -2.3226 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 2 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 1 20 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 1 18 27 1 0 17 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 33 36 1 0 32 37 1 0 37 38 1 0 38 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 42 43 1 0 43 44 1 0 42 45 1 0 41 46 1 0 40 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 51 54 1 0 50 55 1 0 49 56 1 0 39 57 1 0 57 58 1 0 58 59 1 0 59 60 1 0 60 61 1 0 61 62 1 0 62 63 1 0 63 64 1 0 62 65 1 0 61 66 1 0 60 67 1 0 67 68 1 0 68 69 1 0 69 70 1 0 70 71 1 0 71 72 1 0 72 73 1 0 73 74 1 0 72 75 1 0 71 76 1 0 70 77 1 0 69 78 1 0 59 79 1 0 31 80 1 0 30 81 1 0 10 82 1 0 9 83 1 0 5 84 1 6 84 85 1 0 85 2 1 0 83 5 1 0 25 8 1 0 36 29 1 0 45 38 1 0 53 48 1 0 65 58 1 0 75 68 1 0 25 11 1 0 22 12 1 0 20 15 1 0 1 86 1 0 1 87 1 0 1 88 1 0 2 89 1 1 3 90 1 0 3 91 1 0 4 92 1 0 4 93 1 0 6 94 1 1 7 95 1 0 7 96 1 0 7 97 1 0 8 98 1 6 9 99 1 6 10100 1 6 11101 1 6 12102 1 1 13103 1 0 13104 1 0 14105 1 0 16106 1 0 16107 1 0 17108 1 6 18109 1 1 19110 1 0 19111 1 0 21112 1 0 21113 1 0 21114 1 0 22115 1 6 23116 1 0 23117 1 0 24118 1 0 24119 1 0 26120 1 0 26121 1 0 26122 1 0 27123 1 0 29124 1 6 30125 1 1 31126 1 6 32127 1 6 33128 1 6 34129 1 0 34130 1 0 35131 1 0 38132 1 6 39133 1 1 40134 1 6 41135 1 1 42136 1 1 43137 1 0 43138 1 0 44139 1 0 46140 1 0 48141 1 6 49142 1 1 50143 1 6 51144 1 1 52145 1 0 52146 1 0 54147 1 0 55148 1 0 56149 1 0 58150 1 1 59151 1 6 60152 1 1 61153 1 6 62154 1 1 63155 1 0 63156 1 0 64157 1 0 66158 1 0 68159 1 1 69160 1 6 70161 1 1 71162 1 6 72163 1 1 73164 1 0 73165 1 0 74166 1 0 76167 1 0 77168 1 0 78169 1 0 79170 1 0 80171 1 0 81172 1 0 82173 1 0 85174 1 0 85175 1 0 M END

Standard InCHIKey	QNXZSNCVVMAUPA-OZYOAYBNSA-N
Standard InCHI	InChI=1S/C56H90O29/c1-19-7-10-56(75-17-19)20(2)31-45(85-56)37(67)32-22-6-5-21-11-26(24(61)12-55(21,4)23(22)8-9-54(31,32)3)76-50-42(72)39(69)44(30(16-60)80-50)81-53-48(47(36(66)29(15-59)79-53)83-49-40(70)33(63)25(62)18-74-49)84-52-43(73)46(35(65)28(14-58)78-52)82-51-41(71)38(68)34(64)27(13-57)77-51/h5,19-20,22-53,57-73H,6-18H2,1-4H3/t19-,20+,22-,23+,24-,25-,26-,27-,28-,29-,30-,31+,32-,33+,34-,35-,36-,37+,38+,39-,40-,41-,42-,43-,44+,45-,46+,47+,48-,49+,50-,51+,52+,53+,54-,55+,56-/m1/s1
SMILES	C[C@@H]1CC[C@@]2([C@@H](C)[C@H]3[C@H]([C@H]([C@H]4[C@@H]5CC=C6C[C@H]([C@@H](C[C@]6(C)[C@H]5CC[C@]34C)O)O[C@H]3[C@@H]([C@H]([C@H]([C@@H](CO)O3)O[C@H]3[C@@H]([C@H]([C@@H]([C@@H](CO)O3)O)O[C@H]3[C@@H]([C@H]([C@@H](CO3)O)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@@H](CO)O3)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@@H](CO)O3)O)O)O)O)O)O)O)O2)OC1

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
NPO27323	Cestrum nocturnum	Species	Solanaceae	Eukaryota	leaves	n.a.	n.a.	PMID[11170659]
NPO27323	Cestrum nocturnum	Species	Solanaceae	Eukaryota	leaves	n.a.	n.a.	PMID[12502329]
NPO27323	Cestrum nocturnum	Species	Solanaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO27323	Cestrum nocturnum	Species	Solanaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO27323	Cestrum nocturnum	Species	Solanaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO27323	Cestrum nocturnum	Species	Solanaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO27323	Cestrum nocturnum	Species	Solanaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]

Note for Reference:
In addition to directly collecting NP source organism data from primary literature (where reference will provided as NCBI PMID or DOI links), NPASS also integrated them from below databases:
☉ UNPD: Universal Natural Products Database [PMID: 23638153].
☉ StreptomeDB: a database of streptomycetes natural products [PMID: 33051671].
☉ TM-MC: a database of medicinal materials and chemical compounds in Northeast Asian traditional medicine [PMID: 26156871].
☉ TCM@Taiwan: a Traditional Chinese Medicine database [PMID: 21253603].
☉ TCMID: a Traditional Chinese Medicine database [PMID: 29106634].
☉ TCMSP: The traditional Chinese medicine systems pharmacology database and analysis platform [PMID: 24735618].
☉ HerDing: a herb recommendation system to treat diseases using genes and chemicals [PMID: 26980517].
☉ MetaboLights: a metabolomics database [PMID: 27010336].
☉ FooDB: a database of constituents, chemistry and biology of food species [www.foodb.ca].

NP Quantity Composition/Concentration

Organism ID	Organism Name	Organism Material Preparation	Organism Part	NP Quantity (Standard)	NP Quantity (Minimum)	NP Quantity (Maximum)	Quantity Unit	Reference

Note for Reference:
In addition to directly collecting NP quantitative data from primary literature (where reference will provided as NCBI PMID or DOI links), NPASS also integrated NP quantitative records for specific NP domains (e.g., NPS from foods or herbs) from domain-specific databases. These databases include:
☉ DUKE: Dr. Duke's Phytochemical and Ethnobotanical Databases.
☉ PHENOL EXPLORER: is the first comprehensive database on polyphenol content in foods [PMID: 24103452], its homepage can be accessed at here.
☉ FooDB: a database of constituents, chemistry and biology of food species [www.foodb.ca].

Biological Activity

Molecular-level activity

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

In vitro activity

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

In vivo activity

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

Experimental ADME

Experiment Model	Experiment Tissue	ADME Type	ADME Relation	ADME Value	ADME Unit	Reference

Experimental Toxicity

Quantitative toxicity

Experiment Model	Experiment Organism	Toxicity Type	Toxicity Relation	Toxicity Value	Toxicity Unit	Reference

Common Abbreviations:
LC: Lethal Concentration; LD: Lethal Dose; LT:Lethal Time; NOAEL: No-observed-adverse-effect Level; BMDL: Benchmark Dose Lower Confidence Limit; BMD: Benchmark Dose; BMC:Benchmark Concentration; LOAEL: Lowest Observed Adverse Effect Level; RfD:Reference Dose; RfC:Reference Concentration; MRL: Minimal Risk Level; MEG: Maximum Exposure Guideline; PAC: Protective Action Criteria

Categorical toxicity labels

Hepatotoxicity	Carcinogenicity	Mutagenicity	Cardiotoxicity	Respiratory Toxicity	Eye Irritation	Endocrine Disruption

Note for Reference:
In addition to directly collecting NP quantitative data from primary literature (where reference will provided as NCBI PMID or DOI links), NPASS also integrated NP toxicity records from domain-specific databases. These databases include:
☉ ToxValDB: a curated database that compiles quantitative toxicity values for chemicals from diverse public sources to support toxicological research and risk assessment.
☉ TOXRIC: a comprehensive, free-to-access, online database providing toxicological/feature data. The toxicity labels are retrieved from this database. [PMID: 36400569]

Chemically structural similarity

Similar Active Natural Products in NPASS

Top-200 similar NPs were calculated against the active-NP-set (includes approximately 50,000 NPs with experimentally-derived bioactivity available in NPASS)

Similarity is measured using the Tanimoto coefficient (Tc) , which compares the binary fingerprints of two molecules. Tc is calculated as the intersection divided by the union of '1' bits in the fingerprints, ranging from 0 to 1, with 1 indicating highest similarity.

● The left chart: Distribution of similarity level between NPC79900 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	25906
0.1-0.2	20860
0.2-0.3	2466
0.3-0.4	468
0.4-0.5	79
0.5-0.6	47
0.6-0.7	20
0.7-0.8	0
0.8-0.85	0
0.85-0.9	1
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Natural Product ID
0.8596	High Similarity	NPC210569
0.7982	Intermediate Similarity	NPC31896
0.7917	Intermediate Similarity	NPC263359
0.7623	Intermediate Similarity	NPC244431
0.7603	Intermediate Similarity	NPC32707
0.7143	Intermediate Similarity	NPC256983
0.7131	Intermediate Similarity	NPC248202
0.713	Intermediate Similarity	NPC308459
0.7025	Intermediate Similarity	NPC167183
0.6911	Remote Similarity	NPC190939
0.6905	Remote Similarity	NPC208832
0.6797	Remote Similarity	NPC305771
0.6797	Remote Similarity	NPC94072
0.6797	Remote Similarity	NPC169816
0.6585	Remote Similarity	NPC132080
0.6562	Remote Similarity	NPC15918
0.6364	Remote Similarity	NPC115165
0.6341	Remote Similarity	NPC232037
0.6341	Remote Similarity	NPC197003
0.626	Remote Similarity	NPC473518
0.624	Remote Similarity	NPC476112
0.624	Remote Similarity	NPC307534
0.619	Remote Similarity	NPC477811
0.6107	Remote Similarity	NPC220836
0.6047	Remote Similarity	NPC470866
0.6016	Remote Similarity	NPC97700
0.6016	Remote Similarity	NPC184617
0.6016	Remote Similarity	NPC30856
0.6	Remote Similarity	NPC13193
0.5984	Remote Similarity	NPC470862
0.5954	Remote Similarity	NPC480556
0.5878	Remote Similarity	NPC94086
0.5878	Remote Similarity	NPC473817
0.5827	Remote Similarity	NPC232611
0.5827	Remote Similarity	NPC330026
0.5789	Remote Similarity	NPC473505
0.5738	Remote Similarity	NPC473601
0.5726	Remote Similarity	NPC300557
0.5659	Remote Similarity	NPC470864
0.5625	Remote Similarity	NPC475625
0.5615	Remote Similarity	NPC83137
0.5573	Remote Similarity	NPC233433
0.5573	Remote Similarity	NPC480553
0.5565	Remote Similarity	NPC602423
0.5564	Remote Similarity	NPC470867
0.5556	Remote Similarity	NPC477807
0.5532	Remote Similarity	NPC481190
0.5528	Remote Similarity	NPC475351
0.552	Remote Similarity	NPC477809
0.5515	Remote Similarity	NPC477808
0.5504	Remote Similarity	NPC116756
0.542	Remote Similarity	NPC480554
0.5385	Remote Similarity	NPC32361
0.5385	Remote Similarity	NPC309278
0.5338	Remote Similarity	NPC84111
0.5338	Remote Similarity	NPC287483
0.5338	Remote Similarity	NPC470865
0.5323	Remote Similarity	NPC14704
0.5267	Remote Similarity	NPC475333
0.5267	Remote Similarity	NPC470861
0.5267	Remote Similarity	NPC224098
0.5267	Remote Similarity	NPC208383
0.5194	Remote Similarity	NPC151134
0.5188	Remote Similarity	NPC92710
0.5168	Remote Similarity	NPC481189
0.5161	Remote Similarity	NPC470432
0.5161	Remote Similarity	NPC230507
0.5133	Remote Similarity	NPC329727
0.5116	Remote Similarity	NPC6806
0.5115	Remote Similarity	NPC51520
0.5115	Remote Similarity	NPC303069
0.5115	Remote Similarity	NPC475319
0.5101	Remote Similarity	NPC329820
0.5075	Remote Similarity	NPC218571
0.5075	Remote Similarity	NPC487615
0.5036	Remote Similarity	NPC232054

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC79900 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.5 or Top200).

range	Tanimoto Coefficient
0-0.1	7802
0.1-0.2	1287
0.2-0.3	55
0.3-0.4	3
0.4-0.5	3
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