NPASS Compound

Natural Product: NPC470861

Natural Product ID	NPC470861
Common Name ? The InCHIKey will be temporarily assigned as the "Common Name" if no IUPAC name or alternative short name is available.	Capsicoside A
IUPAC Name	n.a.
Synonyms
Synthetic Gene Cluster	n.a.
ChEMBL Identifier	CHEMBL2271370
PubChem CID	76323353
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 204214 0 0 0 0 0 0 0 0999 V2000 -2.1404 1.3045 -2.6731 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0030 0.8114 -1.6808 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1462 -0.6552 -1.9406 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9871 -1.3171 -1.8709 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3965 -1.5903 -0.6673 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2657 -0.7735 -0.6208 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9181 -1.4239 -0.7073 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5953 -1.3122 0.6796 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0682 -1.4370 0.4960 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7327 -1.8365 1.7636 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2078 -2.0023 1.4518 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7358 -0.6800 0.9835 C 0 0 2 0 0 0 0 0 0 0 0 0 5.0429 -0.2494 -0.3114 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5832 -0.1306 -0.0659 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8204 0.1244 -1.3447 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8730 -0.9420 -1.7602 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5004 -2.0187 -2.4262 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2281 0.9495 0.9155 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6792 0.9711 -0.8989 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1390 1.1045 -0.7913 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7554 0.5430 0.4520 C 0 0 1 0 0 0 0 0 0 0 0 0 7.1556 -0.8691 0.5790 C 0 0 1 0 0 0 0 0 0 0 0 0 8.0848 -1.4912 1.5388 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3954 -1.2337 0.7674 C 0 0 1 0 0 0 0 0 0 0 0 0 9.2017 0.2142 0.3165 C 0 0 2 0 0 0 0 0 0 0 0 0 10.1271 0.9402 1.2523 C 0 0 1 0 0 0 0 0 0 0 0 0 11.2285 -0.1391 1.4008 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5029 -1.2792 1.5463 O 0 0 0 0 0 0 0 0 0 0 0 0 11.8224 0.1844 2.6307 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1746 -0.0679 0.2680 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2846 -1.0030 0.1409 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3337 -1.1178 1.1857 C 0 0 2 0 0 0 0 0 0 0 0 0 15.3260 -2.1681 0.5964 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8450 -1.6815 -0.5767 O 0 0 0 0 0 0 0 0 0 0 0 0 16.6352 -0.5644 -0.4263 C 0 0 2 0 0 0 0 0 0 0 0 0 16.1517 0.5817 -1.0084 O 0 0 0 0 0 0 0 0 0 0 0 0 16.8031 1.7048 -0.4950 C 0 0 2 0 0 0 0 0 0 0 0 0 16.1360 2.9949 -0.8777 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0635 3.2160 -2.2268 O 0 0 0 0 0 0 0 0 0 0 0 0 18.2568 1.6573 -0.7832 C 0 0 2 0 0 0 0 0 0 0 0 0 18.7831 0.3634 -1.3273 C 0 0 1 0 0 0 0 0 0 0 0 0 18.0637 -0.8587 -0.8287 C 0 0 1 0 0 0 0 0 0 0 0 0 18.7175 -1.5151 0.2097 O 0 0 0 0 0 0 0 0 0 0 0 0 18.8257 0.3733 -2.7252 O 0 0 0 0 0 0 0 0 0 0 0 0 18.9643 1.9677 0.3840 O 0 0 0 0 0 0 0 0 0 0 0 0 13.8567 -1.7789 2.4661 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7388 2.1905 0.6599 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3859 1.3944 1.6165 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3159 -1.4080 0.4743 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.7308 -1.7825 0.1403 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.2228 -1.3496 -1.1649 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.2922 -0.4280 -1.1427 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3706 -0.8758 -1.8742 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.3788 -0.1842 -3.1409 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0526 -1.0441 -4.0082 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.8671 -0.4865 -5.4091 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5307 -0.4286 -5.7477 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.4987 -1.0533 -3.6117 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.7752 -0.4031 -2.2860 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.7024 -0.7952 -1.2514 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.0628 -1.9199 -0.5560 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.4560 -1.6658 0.7423 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.6245 -2.1809 1.7328 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.9349 -1.4781 2.8950 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.1161 -2.1253 4.0197 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4063 -1.4531 5.1907 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.3514 -1.4836 3.3158 C 0 0 2 0 0 0 0 0 0 0 0 0 -10.3356 -1.3461 2.1835 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.8187 -2.2410 1.0729 C 0 0 1 0 0 0 0 0 0 0 0 0 -10.6664 -2.3920 0.0265 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.6396 -1.6188 2.5124 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.4846 -0.5412 2.2232 C 0 0 2 0 0 0 0 0 0 0 0 0 -13.2200 -0.0943 3.2913 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.7551 1.1560 2.9717 C 0 0 2 0 0 0 0 0 0 0 0 0 -14.4599 1.6988 4.2081 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.0180 2.9537 3.9570 O 0 0 0 0 0 0 0 0 0 0 0 0 -14.7445 1.1210 1.8483 C 0 0 2 0 0 0 0 0 0 0 0 0 -14.8455 -0.3081 1.3600 C 0 0 1 0 0 0 0 0 0 0 0 0 -13.4614 -0.9012 1.1191 C 0 0 1 0 0 0 0 0 0 0 0 0 -13.0408 -0.4156 -0.1175 O 0 0 0 0 0 0 0 0 0 0 0 0 -15.5401 -1.1292 2.2237 O 0 0 0 0 0 0 0 0 0 0 0 0 -14.3467 1.9046 0.7640 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.5445 -0.3310 4.1186 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.8303 0.9871 -2.4008 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.0696 1.5046 -2.0330 C 0 0 2 0 0 0 0 0 0 0 0 0 -10.7508 2.0458 -3.1340 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.9407 2.5839 -2.6537 C 0 0 2 0 0 0 0 0 0 0 0 0 -13.0251 2.6805 -3.6789 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.6327 3.4812 -4.7353 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.5746 3.9489 -2.0798 C 0 0 2 0 0 0 0 0 0 0 0 0 -10.2129 3.8669 -1.4134 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.9842 2.4453 -0.8782 C 0 0 1 0 0 0 0 0 0 0 0 0 -10.9603 2.2349 0.0921 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.2519 4.1906 -2.3390 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.5563 4.4440 -1.2462 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.9973 -2.3511 -3.6837 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5957 -1.4906 1.2042 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9916 -2.3345 1.5306 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6337 1.8336 -3.3542 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9884 1.3064 -1.8474 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5642 1.0272 -0.7163 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4721 -0.7233 -3.0796 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0983 -2.6728 -0.7259 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8368 -2.5454 -0.8285 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3765 -0.3277 1.1249 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2389 -2.0763 1.3672 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3137 -2.2484 -0.2535 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5251 -1.2419 2.6461 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3695 -2.8799 1.9987 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2811 -2.7955 0.6662 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7388 -2.2765 2.3831 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5686 0.0433 1.7940 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2043 -1.0954 -1.0287 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5272 0.2741 -2.2016 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2395 1.0847 -1.2875 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2268 -0.4806 -2.5670 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9892 -2.3143 -3.2211 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0141 1.7182 1.0572 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9965 0.5845 1.9364 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3172 1.4897 0.5675 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2012 1.9348 -0.5655 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4356 0.9537 -2.0058 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4185 2.1987 -0.8157 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7002 0.6666 -1.6692 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1865 -1.3630 -0.4102 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0909 -1.0077 2.5178 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9878 -2.5954 1.6138 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3638 -1.8912 -0.1011 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5613 0.3647 -0.7242 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7065 1.0810 2.2585 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7890 1.1284 2.8452 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6118 0.9932 0.2815 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5856 -0.1332 -0.7155 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8391 -0.7826 -0.8310 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9442 -2.0711 -0.0524 H 0 0 0 0 0 0 0 0 0 0 0 0 14.8422 -0.1927 1.4392 H 0 0 0 0 0 0 0 0 0 0 0 0 16.1118 -2.3287 1.3488 H 0 0 0 0 0 0 0 0 0 0 0 0 14.7495 -3.1014 0.4401 H 0 0 0 0 0 0 0 0 0 0 0 0 16.6817 -0.3368 0.6805 H 0 0 0 0 0 0 0 0 0 0 0 0 16.6717 1.6053 0.6234 H 0 0 0 0 0 0 0 0 0 0 0 0 16.6646 3.8487 -0.4053 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1033 3.0223 -0.4201 H 0 0 0 0 0 0 0 0 0 0 0 0 16.5334 4.0301 -2.5334 H 0 0 0 0 0 0 0 0 0 0 0 0 18.4996 2.4683 -1.5106 H 0 0 0 0 0 0 0 0 0 0 0 0 19.8425 0.2654 -0.9955 H 0 0 0 0 0 0 0 0 0 0 0 0 18.0066 -1.5802 -1.6783 H 0 0 0 0 0 0 0 0 0 0 0 0 18.3928 -2.4679 0.2188 H 0 0 0 0 0 0 0 0 0 0 0 0 19.2197 1.2605 -2.9827 H 0 0 0 0 0 0 0 0 0 0 0 0 19.0672 1.0940 0.8754 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8915 -2.2778 2.3768 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9892 -1.1360 3.3641 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5822 -2.6341 2.6728 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9892 2.0512 -0.3924 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6379 2.4766 1.2790 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0720 3.0681 0.7339 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2651 0.8546 2.5766 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3812 1.8608 1.3881 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0734 2.2488 1.6817 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2209 -0.4249 1.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7065 -2.9314 0.1082 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5240 -2.2329 -1.8003 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1207 -1.9087 -2.2112 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6396 -2.0760 -3.9443 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4819 -1.0928 -6.1060 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2804 0.5419 -5.4634 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3843 -0.8044 -6.6679 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0625 -0.4655 -4.3911 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7707 -0.7315 -1.9491 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7389 0.0567 -0.5296 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4198 -0.5478 0.9378 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5226 -0.4550 2.7696 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4007 -3.1921 4.1386 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0348 -2.1086 3.7676 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3757 -0.4902 4.9969 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6057 -2.3309 3.9899 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2385 -0.3023 1.7797 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7079 -3.2608 1.5514 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.3229 -3.0837 0.2122 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.8618 0.2804 1.8038 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.9677 1.8836 2.6826 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.2937 1.0310 4.5037 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.7356 1.8555 5.0484 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.9469 2.9005 3.6319 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.7699 1.4452 2.1244 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.3661 -0.3431 0.3756 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.6014 -1.9859 1.0207 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.3569 -1.0020 -0.8546 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.7454 -1.9652 1.7528 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.0182 1.9611 0.0677 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5282 0.4322 3.4736 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7162 0.6350 -1.7179 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.3269 1.9826 -1.7855 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.8991 3.2050 -3.1951 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.4069 1.6986 -3.9672 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.8630 4.4374 -4.5998 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4830 4.6429 -2.9371 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2354 4.5535 -0.5426 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9956 2.4408 -0.3756 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5954 2.1641 1.0115 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5787 4.7661 -1.8889 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.2410 5.0511 -0.5570 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3373 -2.9336 -3.2012 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8616 -2.3146 1.6279 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2256 -2.9038 1.2152 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 7 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 15 16 1 0 16 17 1 0 14 18 1 1 13 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 1 0 26 27 1 0 27 28 1 0 27 29 1 0 27 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 37 40 1 0 40 41 1 0 41 42 1 0 42 43 1 0 41 44 1 0 40 45 1 0 32 46 1 0 26 47 1 0 21 48 1 1 5 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 58 59 1 0 59 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 67 68 1 0 68 69 1 0 69 70 1 0 68 71 1 0 71 72 1 0 72 73 1 0 73 74 1 0 74 75 1 0 75 76 1 0 74 77 1 0 77 78 1 0 78 79 1 0 79 80 1 0 78 81 1 0 77 82 1 0 67 83 1 0 59 84 1 0 84 85 1 0 85 86 1 0 86 87 1 0 87 88 1 0 88 89 1 0 87 90 1 0 90 91 1 0 91 92 1 0 92 93 1 0 91 94 1 0 90 95 1 0 58 96 1 0 50 97 1 0 49 98 1 0 51 3 1 0 60 53 1 0 69 62 1 0 79 72 1 0 92 85 1 0 16 7 1 0 25 21 1 0 42 35 1 0 14 9 1 0 28 24 1 0 22 12 1 0 1 99 1 0 2100 1 0 2101 1 0 3102 1 6 5103 1 6 7104 1 6 8105 1 0 8106 1 0 9107 1 6 10108 1 0 10109 1 0 11110 1 0 11111 1 0 12112 1 1 13113 1 6 15114 1 0 15115 1 0 16116 1 6 17117 1 0 18118 1 0 18119 1 0 18120 1 0 19121 1 0 19122 1 0 20123 1 0 20124 1 0 22125 1 6 23126 1 0 23127 1 0 24128 1 6 25129 1 6 26130 1 1 29131 1 0 30132 1 0 30133 1 0 31134 1 0 31135 1 0 32136 1 1 33137 1 0 33138 1 0 35139 1 1 37140 1 1 38141 1 0 38142 1 0 39143 1 0 40144 1 6 41145 1 1 42146 1 6 43147 1 0 44148 1 0 45149 1 0 46150 1 0 46151 1 0 46152 1 0 47153 1 0 47154 1 0 47155 1 0 48156 1 0 48157 1 0 48158 1 0 49159 1 1 50160 1 6 51161 1 6 53162 1 6 55163 1 6 56164 1 0 56165 1 0 57166 1 0 58167 1 6 59168 1 1 60169 1 1 62170 1 6 64171 1 6 65172 1 0 65173 1 0 66174 1 0 67175 1 1 68176 1 6 69177 1 1 70178 1 0 72179 1 6 74180 1 6 75181 1 0 75182 1 0 76183 1 0 77184 1 1 78185 1 6 79186 1 6 80187 1 0 81188 1 0 82189 1 0 83190 1 0 85191 1 1 87192 1 1 88193 1 0 88194 1 0 89195 1 0 90196 1 6 91197 1 1 92198 1 1 93199 1 0 94200 1 0 95201 1 0 96202 1 0 97203 1 0 98204 1 0 M END

Standard InCHIKey	MFHFOWCCIUBMFM-JIQRIUMBSA-N
Standard InCHI	InChI=1S/C63H106O35/c1-21(20-86-55-46(80)42(76)37(71)30(14-64)88-55)7-10-63(85)22(2)36-29(98-63)12-26-24-6-5-23-11-28(27(70)13-62(23,4)25(24)8-9-61(26,36)3)87-56-49(83)45(79)51(35(19-69)93-56)94-60-54(53(41(75)34(18-68)92-60)96-58-48(82)44(78)39(73)32(16-66)90-58)97-59-50(84)52(40(74)33(17-67)91-59)95-57-47(81)43(77)38(72)31(15-65)89-57/h21-60,64-85H,5-20H2,1-4H3/t21-,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-,57+,58+,59+,60+,61+,62+,63?/m1/s1
SMILES	OC[C@H]1O[C@@H](O[C@@H]2C[C@@H]3CC[C@@H]4[C@@H]([C@]3(C[C@H]2O)C)CC[C@]2([C@H]4C[C@H]3[C@@H]2[C@@H](C(O3)(O)CC[C@H](CO[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)C)C)C)[C@@H]([C@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O)O

Calculated Properties

Physi-Chem Properties

Molecular Weight:	1422.65	Volume:	1311.74 ? Van der Waals volume.
Dense:	1.085	LogP:	-1.263 ? The logarithm of the n-octanol/water distribution coefficients.
logD7.4:	-0.281 ? The logarithm of the n-octanol/water distribution coefficient at pH=7.4.	LogS:	-2.956 ? The logarithm of aqueous solubility value.
Rotatable Bonds:	22.0	Rigid Bonds:	60.0
TPSA:	565.05 ? Topological Polar Surface Area.	H-Bond Acceptor:	35.0
H-Bond Donor:	22.0	Rings:	11.0
Heavy Atoms:	35.0

MedChem Properties

QED Drug-Likeness Score:	0.045	GASA:	1.0 ? GASA represents the probability of being difficult to synthesize, ranging from 0 to 1.
Synthetic Accessibility Score:	7.798	Fsp³:	1.0
MCE-18:	227.778 ? 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:	0.47	Fluc inhibitor:	0.002 ? 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:	0.0 ? The green fluorescence value is the probability of being green fluorescence, within the range of 0 to 1
Reactive compounds:	0.484	Promiscuous compounds:	0.228

ADMET Properties (ADMETlab3.0)

ADMET: Absorption

Caco-2 Permeability:	-7.969	MDCK Permeability:	-4.967
Pgp-inhibitor:	0.0	Pgp-substrate:	0.993
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%):	0.203	30% Bioavailability (F30%):	1.0
50% Bioavailability (F50%):	1.0

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.001	MRP1:	0.0
Plasma Protein Binding (PPB):	19.614%	Volume Distribution (VD):	-0.416
Fu:	44.02% ? The fraction unbound in plasms.	OATP1B1 inhibitor:	1.0
OATP1B3 inhibitor:	1.0	BCRP inhibitor:	0.001
BSEP inhibitor:	0.0

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:	0.996	CYP3A4-substrate:	0.993
CYP2B6-substrate:	0.0	CYP2C8-inhibitor:	0.901
HLM stability:	0.09 ? 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):

-1.846

Half-life (T1/2):

4.919

ADMET: Toxicity

hERG Blockers:	0.0	hERG Blockers (10um):	0.0
Human Hepatotoxicity (H-HT):	0.827	Drug-induced Liver Injury (DILI):	0.988
AMES Toxicity:	1.0	Rat Oral Acute Toxicity:	0.0
Maximum Recommended Daily Dose:	0.0	Skin Sensitization:	1.0
Carcinogencity:	0.008	Eye Corrosion:	0.0
Eye Irritation:	0.0	Respiratory Toxicity:	0.0
Drug-induced Neurotoxicity:	0.0	Ototoxicity:	1.0
Hematotoxicity:	0.954	Drug-induced Nephrotoxicity:	0.997
Genotoxicity:	0.003	RPMI-8226 Immunitoxicity:	0.34
A549 Cytotoxicity:	0.999	Hek293 Cytotoxicity:	0.887
BCF:	0.871 ? 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:	3.196 ? 48 hour Tetrahymena pyriformis IGC50. The unit of IGC50 is -log10[(mg/L)/(1000*MW)].
LC50DM:	4.491 ? 48 hour Daphnia magna LC50. The unit of LC50DM is -log10[(mg/L)/(1000*MW)].	LC50FM:	3.43 ? 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
NPO16501.2	Capsicum annuum	Under-species	n.a.	n.a.	n.a.	n.a.	n.a.	DOI[10.1007/BF00232372]
NPO16501.2	Capsicum annuum	Under-species	n.a.	n.a.	n.a.	n.a.	n.a.	DOI[10.1016/j.jarmap.2018.11.004]
NPO16501.2	Capsicum annuum	Under-species	n.a.	n.a.	n.a.	n.a.	Granola: the 1999 growing season	DOI[10.1016/S0956-7135(03)00077-X]
NPO16501.2	Capsicum annuum	Under-species	n.a.	n.a.	seeds	n.a.	n.a.	PMID[12105963]
NPO16501.2	Capsicum annuum	Under-species	n.a.	n.a.	n.a.	n.a.	n.a.	PMID[2831703]
NPO16501.2	Capsicum annuum	Under-species	n.a.	n.a.	n.a.	n.a.	n.a.	Database[COCONUT]
NPO16501.2	Capsicum annuum	Under-species	n.a.	n.a.	n.a.	n.a.		Database[FooDB]
NPO16501.2	Capsicum annuum	Under-species	n.a.	n.a.	n.a.	n.a.		Database[Phenol-Explorer]

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	19

Activity Type	# Activity
Organism	19

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
NPT4127	Organism	Pseudomonas stutzeri	Pseudomonas stutzeri	MIC	>	1000.0	ug.mL-1	PMID[22123322]
NPT729	Organism	Micrococcus luteus	Micrococcus luteus	MIC	>	1000.0	ug.mL-1	PMID[3934384]
NPT1825	Organism	Lactobacillus plantarum	Lactobacillus plantarum	MIC	=	1000.0	ug.mL-1	PMID[2509708]
NPT4130	Organism	Lactobacillus rhamnosus	Lactobacillus rhamnosus	MIC	=	1000.0	ug.mL-1	PMID[10762047]
NPT4131	Organism	Bacillus licheniformis DSM 13=ATCC 14580	Bacillus licheniformis DSM 13=ATCC 14580	MIC	>	1000.0	ug.mL-1	PMID[2509708]
NPT79	Organism	Bacillus subtilis	Bacillus subtilis	MIC	>	1000.0	ug.mL-1	PMID[2509708]
NPT19	Organism	Escherichia coli	Escherichia coli	MIC	>	1000.0	ug.mL-1	PMID[22123322]
NPT18	Organism	Pseudomonas aeruginosa	Pseudomonas aeruginosa	MIC	>	1000.0	ug.mL-1	PMID[22123322]
NPT4128	Organism	Lactobacillus fermentum	Lactobacillus fermentum	MIC	=	1000.0	ug.mL-1	PMID[22123322]
NPT4129	Organism	Lactobacillus casei	Lactobacillus casei	MIC	=	1000.0	ug.mL-1	PMID[22123322]
NPT175	Organism	Enterococcus faecalis	Enterococcus faecalis	MIC	>	1000.0	ug.mL-1	PMID[2509708]
NPT2922	Organism	Staphylococcus aureus subsp. aureus	Staphylococcus aureus subsp. aureus	MIC	>	1000.0	ug.mL-1	PMID[2509708]
NPT17	Organism	Staphylococcus epidermidis	Staphylococcus epidermidis	MIC	>	1000.0	ug.mL-1	PMID[2509708]
NPT2567	Organism	Trichoderma viride	Hypocrea rufa	MIC	>	1000.0	ug.mL-1	PMID[2509708]
NPT923	Organism	Rhizopus oryzae	Rhizopus oryzae	MIC	=	1000.0	ug.mL-1	PMID[17958396]
NPT4132	Organism	Setophoma terrestris	Setophoma terrestris	MIC	=	1000.0	ug.mL-1	PMID[17958396]
NPT3086	Organism	Penicillium expansum	Penicillium expansum	MIC	=	1000.0	ug.mL-1	PMID[17958396]
NPT314	Organism	Bacillus cereus	Bacillus cereus	MIC	=	1000.0	ug.mL-1	PMID[10762047]

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 NPC470861 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	29709
0.1-0.2	17365
0.2-0.3	2332
0.3-0.4	320
0.4-0.5	58
0.5-0.6	46
0.6-0.7	15
0.7-0.8	0
0.8-0.85	3
0.85-0.9	3
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Natural Product ID
0.8788	High Similarity	NPC51520
0.8788	High Similarity	NPC303069
0.8515	High Similarity	NPC470863
0.8113	Intermediate Similarity	NPC84111
0.8113	Intermediate Similarity	NPC287483
0.8113	Intermediate Similarity	NPC470865
0.7685	Intermediate Similarity	NPC470862
0.7593	Intermediate Similarity	NPC92710
0.7453	Intermediate Similarity	NPC98018
0.7453	Intermediate Similarity	NPC284104
0.7453	Intermediate Similarity	NPC103616
0.7009	Intermediate Similarity	NPC273002
0.6957	Remote Similarity	NPC470867
0.6726	Remote Similarity	NPC232611
0.6607	Remote Similarity	NPC115165
0.6522	Remote Similarity	NPC470864
0.6466	Remote Similarity	NPC83137
0.641	Remote Similarity	NPC92297
0.625	Remote Similarity	NPC470866
0.6228	Remote Similarity	NPC184617
0.6134	Remote Similarity	NPC132080
0.6095	Remote Similarity	NPC291203
0.6095	Remote Similarity	NPC217205
0.6087	Remote Similarity	NPC102016
0.6087	Remote Similarity	NPC95051
0.6047	Remote Similarity	NPC481190
0.6016	Remote Similarity	NPC248202
0.5929	Remote Similarity	NPC473601
0.5882	Remote Similarity	NPC232037
0.5878	Remote Similarity	NPC330026
0.5859	Remote Similarity	NPC263359
0.5833	Remote Similarity	NPC218571
0.5833	Remote Similarity	NPC487615
0.5827	Remote Similarity	NPC208832
0.5798	Remote Similarity	NPC473518
0.5748	Remote Similarity	NPC210569
0.5738	Remote Similarity	NPC256983
0.5667	Remote Similarity	NPC116756
0.5546	Remote Similarity	NPC97700
0.5546	Remote Similarity	NPC30856
0.5487	Remote Similarity	NPC485601
0.5476	Remote Similarity	NPC262050
0.5472	Remote Similarity	NPC485600
0.5462	Remote Similarity	NPC151134
0.5433	Remote Similarity	NPC190939
0.5426	Remote Similarity	NPC220836
0.5403	Remote Similarity	NPC476112
0.5403	Remote Similarity	NPC307534
0.5379	Remote Similarity	NPC244431
0.5345	Remote Similarity	NPC485599
0.5328	Remote Similarity	NPC247037
0.5289	Remote Similarity	NPC73243
0.5289	Remote Similarity	NPC244086
0.5289	Remote Similarity	NPC84956
0.5285	Remote Similarity	NPC475625
0.528	Remote Similarity	NPC23808
0.528	Remote Similarity	NPC87998
0.5273	Remote Similarity	NPC485602
0.5267	Remote Similarity	NPC79900
0.5197	Remote Similarity	NPC31896
0.5194	Remote Similarity	NPC94086
0.5194	Remote Similarity	NPC473817
0.5164	Remote Similarity	NPC308459
0.5128	Remote Similarity	NPC195297
0.5126	Remote Similarity	NPC98696
0.5106	Remote Similarity	NPC329820
0.5089	Remote Similarity	NPC294686
0.5088	Remote Similarity	NPC206003
0.5088	Remote Similarity	NPC473610
0.5079	Remote Similarity	NPC249265
0.5043	Remote Similarity	NPC476538
0.5043	Remote Similarity	NPC476539
0.5042	Remote Similarity	NPC475351

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC470861 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.5 or Top200).

range	Tanimoto Coefficient
0-0.1	8023
0.1-0.2	1064
0.2-0.3	57
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