NPASS Compound

Natural Product: NPC244591

Natural Product ID	NPC244591
Common Name ? The InCHIKey will be temporarily assigned as the "Common Name" if no IUPAC name or alternative short name is available.	RZWGPDBWOSUYCQ-SCDJFGJSSA-N
IUPAC Name	n.a.
Synonyms
Synthetic Gene Cluster	n.a.
ChEMBL Identifier	n.a.
PubChem CID	24893672
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 180190 0 0 0 0 0 0 0 0999 V2000 15.9667 0.0322 -1.0508 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4657 0.5203 -2.3922 C 0 0 2 0 0 0 0 0 0 0 0 0 15.1772 1.9852 -2.2882 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9324 2.1924 -1.4806 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8925 1.1280 -1.7492 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4980 1.7099 -1.6086 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4202 3.1279 -2.1400 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3432 1.7329 -0.1347 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1620 0.5184 0.2929 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1452 -0.5992 0.5726 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8474 -0.0513 0.0522 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6229 -0.5968 0.6973 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2916 -1.9910 0.1131 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1691 -2.5522 0.9213 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9532 -1.6521 0.9486 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9598 -2.1936 1.9246 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6739 -1.4170 1.9800 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0005 0.0198 2.2520 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0898 0.5823 1.3672 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3392 -0.2503 1.4469 C 0 0 1 0 0 0 0 0 0 0 0 0 6.8957 -0.3165 2.8469 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3920 0.2204 0.4696 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5794 1.6883 0.4806 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8461 2.1398 -0.2190 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9917 1.4068 0.4190 C 0 0 2 0 0 0 0 0 0 0 0 0 10.0509 1.6156 1.8965 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8571 0.7851 1.9681 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8349 -1.5242 0.9181 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6342 -2.1646 1.1645 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4127 -1.2842 1.0479 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5127 -1.9166 0.0356 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3377 -2.0102 -1.2235 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3026 -3.1471 -0.9490 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5027 -3.1000 -1.8669 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3620 -2.0466 -1.5797 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6061 -3.3005 0.3833 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3972 -2.2000 -2.3668 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7294 -1.3799 -0.0863 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8245 -2.1950 0.0606 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4880 -2.0076 1.4422 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.9563 -0.5703 1.3901 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.0094 -0.4335 0.2931 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.8523 -1.4412 -0.7541 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.2212 -0.8574 -2.1445 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1836 -0.0841 -2.6096 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7371 -2.2023 -0.8817 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2273 -0.6468 0.9826 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8992 0.5289 1.1693 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.3485 0.5147 0.6429 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.8056 1.9363 0.8005 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.8631 2.2879 2.2864 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.6080 1.8308 2.9948 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.9510 1.7620 4.4864 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8573 0.7251 4.7235 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0492 0.6802 2.5522 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.0565 3.6477 2.4896 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.9655 2.1808 0.1480 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.9430 3.1890 -0.7643 C 0 0 1 0 0 0 0 0 0 0 0 0 -10.4709 2.9392 -2.1254 C 0 0 1 0 0 0 0 0 0 0 0 0 -11.9694 2.8067 -2.1991 C 0 0 2 0 0 0 0 0 0 0 0 0 -12.5292 2.7590 -0.8010 C 0 0 1 0 0 0 0 0 0 0 0 0 -12.0122 3.9036 0.0458 C 0 0 1 0 0 0 0 0 0 0 0 0 -12.2923 3.5291 1.4887 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.6575 3.2201 1.6313 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.7200 4.2379 -0.2209 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.9198 2.9531 -0.9273 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.4215 1.7327 -2.9302 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.1746 4.1183 -2.8694 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.4621 0.0720 -0.6425 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.1718 -1.1308 -0.7439 C 0 0 1 0 0 0 0 0 0 0 0 0 -10.4676 -0.9794 -1.5130 C 0 0 1 0 0 0 0 0 0 0 0 0 -10.6377 -2.0151 -2.5977 C 0 0 2 0 0 0 0 0 0 0 0 0 -10.2977 -3.3625 -2.0418 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.8740 -3.3056 -1.5046 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.0303 -4.1198 -2.4589 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0665 -3.5155 -3.7068 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.3685 -2.0288 -1.4339 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.2270 -3.6579 -1.0470 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.9483 -1.6869 -3.7570 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.5679 -1.1555 -0.6466 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9126 0.3380 1.2369 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6030 -2.8282 1.5434 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2922 -1.1669 2.2478 O 0 0 0 0 0 0 0 0 0 0 0 0 12.9004 0.1339 -0.7905 O 0 0 0 0 0 0 0 0 0 0 0 0 13.1210 0.5850 -3.0128 O 0 0 0 0 0 0 0 0 0 0 0 0 14.2537 -0.2257 -2.8647 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0869 -0.1181 -1.0390 H 0 0 0 0 0 0 0 0 0 0 0 0 15.7910 0.8048 -0.2719 H 0 0 0 0 0 0 0 0 0 0 0 0 15.4527 -0.9023 -0.7353 H 0 0 0 0 0 0 0 0 0 0 0 0 16.3384 0.3629 -3.0999 H 0 0 0 0 0 0 0 0 0 0 0 0 16.0027 2.5400 -1.7973 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1074 2.4001 -3.3155 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5487 3.2299 -1.6664 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2178 2.0933 -0.3947 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8151 1.0383 -2.1624 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0305 3.3151 -3.0209 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6428 3.8735 -1.3559 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3529 3.2984 -2.4691 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7527 2.6734 0.2786 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7789 0.7180 1.1734 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4434 -1.5342 0.0323 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0704 -0.8536 1.6268 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7306 -0.1934 -1.0411 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8461 -0.8176 1.7624 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1550 -2.6669 0.2037 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0240 -1.9090 -0.9545 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8226 -3.4734 0.3705 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4673 -2.9061 1.9107 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5849 -1.5194 -0.0685 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8075 -3.2898 1.8460 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4314 -2.0580 2.9489 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1377 -1.8284 2.8887 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1899 0.2107 3.3388 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7335 0.5913 0.3392 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2500 1.6229 1.7120 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1402 -0.1424 3.6433 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3970 -1.2630 3.0956 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6258 0.5085 2.9668 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9885 -0.0811 -0.5490 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7365 2.1284 -0.1317 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4724 2.1793 1.4659 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9049 3.2310 -0.1372 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8161 1.8854 -1.2804 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0470 2.0593 2.1547 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3177 2.3670 2.2641 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0024 0.6716 2.4359 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2459 0.7200 2.7432 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5881 -2.5360 2.2299 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7142 -0.2588 0.7305 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6565 -2.9786 0.3421 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9844 -1.0926 -1.2899 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7292 -4.0955 -1.2262 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1110 -2.8837 -2.9032 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0215 -4.0689 -1.9348 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0749 -1.1781 -1.9548 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7364 -3.1539 -2.3453 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3754 -3.2384 0.1850 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7926 -2.2088 2.2554 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4358 -0.3323 2.3503 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9358 0.6221 -0.0556 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7046 -2.2089 -0.6148 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1799 -0.3597 -2.0182 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3827 -1.7535 -2.7855 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5508 0.8140 -2.8683 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3921 1.3841 0.7418 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9283 -0.2131 1.2797 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9554 2.5894 0.4273 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7150 1.7557 2.7483 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8633 2.6495 2.9009 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3042 2.7437 4.8550 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0455 1.5024 5.0797 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6532 1.1001 5.2044 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3585 4.1151 1.9267 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9253 3.6657 -0.8673 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9273 2.1496 -2.7092 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.4634 3.7106 -2.6730 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.4020 1.7646 -0.3270 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.6587 4.7843 -0.1670 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.6799 2.6467 1.7253 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.0787 4.3465 2.2062 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.7596 2.2430 1.7715 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.2282 2.6954 -1.8391 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.3705 1.8532 -3.9172 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9172 4.3840 -3.4492 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4326 -1.4412 0.2755 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5773 -0.0058 -1.9798 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.7374 -2.0276 -2.8357 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4132 -4.1002 -2.8572 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9141 -3.7342 -0.4825 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5239 -5.1316 -2.5558 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0059 -4.1884 -2.0490 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3857 -2.8015 -3.7780 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7162 -4.1130 -0.3061 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5470 -1.1449 -4.3177 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.2070 -1.4145 0.2557 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7759 0.8980 2.0458 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4469 -3.6231 0.9684 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2999 -2.0191 2.7723 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5159 -0.7481 -3.8074 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0622 -1.0366 -2.1021 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 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 31 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 44 45 1 0 43 46 1 0 42 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 52 55 1 0 51 56 1 0 50 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 59 68 1 0 49 69 1 0 69 70 1 0 70 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 73 78 1 0 72 79 1 0 71 80 1 0 41 81 1 0 40 82 1 0 30 83 1 0 9 84 1 0 5 85 1 0 85 86 1 0 86 2 1 0 84 5 1 0 25 8 1 0 36 29 1 0 46 39 1 0 55 48 1 0 65 58 1 0 77 70 1 0 25 11 1 0 22 12 1 0 20 15 1 0 1 87 1 0 1 88 1 0 1 89 1 0 2 90 1 6 3 91 1 0 3 92 1 0 4 93 1 0 4 94 1 0 6 95 1 0 7 96 1 0 7 97 1 0 7 98 1 0 8 99 1 0 9100 1 0 10101 1 0 10102 1 0 11103 1 0 12104 1 0 13105 1 0 13106 1 0 14107 1 0 14108 1 0 15109 1 6 16110 1 0 16111 1 0 17112 1 0 18113 1 1 19114 1 0 19115 1 0 21116 1 0 21117 1 0 21118 1 0 22119 1 0 23120 1 0 23121 1 0 24122 1 0 24123 1 0 26124 1 0 26125 1 0 26126 1 0 27127 1 0 29128 1 1 30129 1 6 31130 1 1 32131 1 6 33132 1 6 34133 1 0 34134 1 0 35135 1 0 37136 1 0 39137 1 1 40138 1 1 41139 1 1 42140 1 6 43141 1 1 44142 1 0 44143 1 0 45144 1 0 48145 1 6 49146 1 1 50147 1 6 51148 1 1 52149 1 1 53150 1 0 53151 1 0 54152 1 0 56153 1 0 58154 1 6 59155 1 6 60156 1 6 61157 1 1 62158 1 6 63159 1 0 63160 1 0 64161 1 0 66162 1 0 67163 1 0 68164 1 0 70165 1 1 71166 1 6 72167 1 6 73168 1 6 74169 1 1 75170 1 0 75171 1 0 76172 1 0 78173 1 0 79174 1 0 80175 1 0 81176 1 0 82177 1 0 83178 1 0 86179 1 0 86180 1 0 M END

Standard InCHIKey	RZWGPDBWOSUYCQ-SCDJFGJSSA-N
Standard InCHI	InChI=1S/C57H94O29/c1-20-7-10-57(75-19-20)21(2)34-28(86-57)12-25-23-6-5-22-11-27(26(63)13-56(22,4)24(23)8-9-55(25,34)3)76-53-45(74)47(37(66)31(16-60)79-53)83-52-44(73)41(70)46(33(18-62)81-52)82-54-49(85-51-43(72)40(69)36(65)30(15-59)78-51)48(38(67)32(17-61)80-54)84-50-42(71)39(68)35(64)29(14-58)77-50/h20-54,58-74H,5-19H2,1-4H3/t20-,21?,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?/m1/s1
SMILES	C[C@@H]1CCC2(C(C)C3C(CC4C5CC[C@H]6CC([C@@H](C[C@]6(C)C5CC[C@]34C)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[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[C@H]3[C@@H]([C@H]([C@@H]([C@@H](CO)O3)O)O)O)O)O)O)O2)OC1

Calculated Properties

Physi-Chem Properties

Molecular Weight:	1242.59	Volume:	1155.223 ? Van der Waals volume.
Dense:	1.076	LogP:	-0.515 ? The logarithm of the n-octanol/water distribution coefficients.
logD7.4:	0.432 ? The logarithm of the n-octanol/water distribution coefficient at pH=7.4.	LogS:	-3.328 ? The logarithm of aqueous solubility value.
Rotatable Bonds:	15.0	Rigid Bonds:	60.0
TPSA:	454.67 ? Topological Polar Surface Area.	H-Bond Acceptor:	29.0
H-Bond Donor:	17.0	Rings:	11.0
Heavy Atoms:	29.0

MedChem Properties

QED Drug-Likeness Score:	0.068	GASA:	1.0 ? GASA represents the probability of being difficult to synthesize, ranging from 0 to 1.
Synthetic Accessibility Score:	7.721	Fsp³:	1.0
MCE-18:	295.842 ? 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:	0.41	Fluc inhibitor:	0.0 ? The fluc inhibitor value is the probability of being fLuc inhibitors, within the range of 0 to 1.
Blue fluorescence:	0.003 ? The blue fluorescence value is the probability of being blue fluorescence, within the range of 0 to 1	Green fluorescence:	0.002 ? The green fluorescence value is the probability of being green fluorescence, within the range of 0 to 1
Reactive compounds:	0.401	Promiscuous compounds:	0.004

ADMET Properties (ADMETlab3.0)

ADMET: Absorption

Caco-2 Permeability:	-7.472	MDCK Permeability:	-4.859
Pgp-inhibitor:	0.0	Pgp-substrate:	0.957
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):	0.001
20% Bioavailability (F20%):	0.001	30% Bioavailability (F30%):	0.999
50% Bioavailability (F50%):	0.993

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.023	MRP1:	0.047
Plasma Protein Binding (PPB):	36.011%	Volume Distribution (VD):	-0.459
Fu:	48.249% ? 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:	0.002	CYP3A4-substrate:	0.0
CYP2B6-substrate:	0.0	CYP2C8-inhibitor:	0.0
HLM stability:	0.083 ? 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):

-1.276

Half-life (T1/2):

5.457

ADMET: Toxicity

hERG Blockers:	0.001	hERG Blockers (10um):	0.001
Human Hepatotoxicity (H-HT):	0.908	Drug-induced Liver Injury (DILI):	0.984
AMES Toxicity:	0.997	Rat Oral Acute Toxicity:	0.0
Maximum Recommended Daily Dose:	0.0	Skin Sensitization:	1.0
Carcinogencity:	0.08	Eye Corrosion:	0.0
Eye Irritation:	0.0	Respiratory Toxicity:	0.0
Drug-induced Neurotoxicity:	0.0	Ototoxicity:	1.0
Hematotoxicity:	0.311	Drug-induced Nephrotoxicity:	0.975
Genotoxicity:	0.001	RPMI-8226 Immunitoxicity:	0.353
A549 Cytotoxicity:	0.993	Hek293 Cytotoxicity:	0.816
BCF:	1.031 ? 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:	3.306 ? 48 hour Tetrahymena pyriformis IGC50. The unit of IGC50 is -log10[(mg/L)/(1000*MW)].
LC50DM:	4.546 ? 48 hour Daphnia magna LC50. The unit of LC50DM is -log10[(mg/L)/(1000*MW)].	LC50FM:	3.465 ? 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
NPO24552	Capsicum frutescens	Species	Solanaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO11049	Solanum capsicastrum	Species	Solanaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO24552	Capsicum frutescens	Species	Solanaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO11049	Solanum capsicastrum	Species	Solanaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO24552	Capsicum frutescens	Species	Solanaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO11049	Solanum capsicastrum	Species	Solanaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO24552	Capsicum frutescens	Species	Solanaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO11049	Solanum capsicastrum	Species	Solanaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO11049	Solanum capsicastrum	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 NPC244591 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	30382
0.1-0.2	16846
0.2-0.3	2155
0.3-0.4	293
0.4-0.5	69
0.5-0.6	61
0.6-0.7	27
0.7-0.8	0
0.8-0.85	3
0.85-0.9	2
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Natural Product ID
0.89	High Similarity	NPC470862
0.8586	High Similarity	NPC115165
0.8485	Intermediate Similarity	NPC184617
0.835	Intermediate Similarity	NPC83137
0.8037	Intermediate Similarity	NPC470867
0.7925	Intermediate Similarity	NPC132080
0.781	Intermediate Similarity	NPC232611
0.78	Intermediate Similarity	NPC473601
0.7672	Intermediate Similarity	NPC481190
0.7642	Intermediate Similarity	NPC232037
0.757	Intermediate Similarity	NPC470864
0.7547	Intermediate Similarity	NPC473518
0.7458	Intermediate Similarity	NPC330026
0.7383	Intermediate Similarity	NPC470861
0.7368	Intermediate Similarity	NPC210569
0.7264	Intermediate Similarity	NPC97700
0.7264	Intermediate Similarity	NPC30856
0.7232	Intermediate Similarity	NPC470866
0.7172	Intermediate Similarity	NPC206003
0.7172	Intermediate Similarity	NPC473610
0.7091	Intermediate Similarity	NPC92710
0.7041	Intermediate Similarity	NPC294686
0.7027	Intermediate Similarity	NPC476112
0.7027	Intermediate Similarity	NPC307534
0.699	Remote Similarity	NPC195297
0.6869	Remote Similarity	NPC234352
0.6852	Remote Similarity	NPC151134
0.6838	Remote Similarity	NPC220836
0.6768	Remote Similarity	NPC325828
0.6757	Remote Similarity	NPC475625
0.6754	Remote Similarity	NPC31896
0.675	Remote Similarity	NPC263359
0.6733	Remote Similarity	NPC222731
0.6698	Remote Similarity	NPC475351
0.6635	Remote Similarity	NPC107962
0.6607	Remote Similarity	NPC116756
0.6581	Remote Similarity	NPC94086
0.6581	Remote Similarity	NPC473817
0.6505	Remote Similarity	NPC121453
0.6484	Remote Similarity	NPC329820
0.6475	Remote Similarity	NPC244431
0.6429	Remote Similarity	NPC51520
0.6429	Remote Similarity	NPC303069
0.6379	Remote Similarity	NPC477811
0.6364	Remote Similarity	NPC79900
0.6262	Remote Similarity	NPC125324
0.6239	Remote Similarity	NPC233433
0.6228	Remote Similarity	NPC470863
0.6132	Remote Similarity	NPC54619
0.6061	Remote Similarity	NPC481189
0.6018	Remote Similarity	NPC300557
0.5966	Remote Similarity	NPC84111
0.5966	Remote Similarity	NPC287483
0.5966	Remote Similarity	NPC470865
0.5963	Remote Similarity	NPC6295
0.5962	Remote Similarity	NPC297348
0.5962	Remote Similarity	NPC249204
0.5962	Remote Similarity	NPC48339
0.5962	Remote Similarity	NPC141769
0.5962	Remote Similarity	NPC477547
0.5952	Remote Similarity	NPC305771
0.5952	Remote Similarity	NPC94072
0.5952	Remote Similarity	NPC169816
0.5943	Remote Similarity	NPC250393
0.5935	Remote Similarity	NPC473505
0.5935	Remote Similarity	NPC477807
0.5896	Remote Similarity	NPC329727
0.5877	Remote Similarity	NPC51172
0.5877	Remote Similarity	NPC49032
0.5841	Remote Similarity	NPC602423
0.5833	Remote Similarity	NPC107188
0.5833	Remote Similarity	NPC329807
0.5833	Remote Similarity	NPC480553
0.5726	Remote Similarity	NPC475319
0.5714	Remote Similarity	NPC15918
0.5701	Remote Similarity	NPC477451
0.5688	Remote Similarity	NPC19400
0.5669	Remote Similarity	NPC32707
0.5667	Remote Similarity	NPC480554
0.5652	Remote Similarity	NPC92890
0.5652	Remote Similarity	NPC477809
0.56	Remote Similarity	NPC248202
0.5575	Remote Similarity	NPC14704
0.5575	Remote Similarity	NPC160426
0.5574	Remote Similarity	NPC256983
0.5545	Remote Similarity	NPC211354
0.5512	Remote Similarity	NPC477808
0.5429	Remote Similarity	NPC24960
0.5426	Remote Similarity	NPC208832
0.5398	Remote Similarity	NPC470432
0.5398	Remote Similarity	NPC230507
0.5378	Remote Similarity	NPC98018
0.5378	Remote Similarity	NPC284104
0.5378	Remote Similarity	NPC103616
0.5372	Remote Similarity	NPC309278
0.5354	Remote Similarity	NPC480556
0.5294	Remote Similarity	NPC128572
0.5271	Remote Similarity	NPC273002
0.5263	Remote Similarity	NPC485595
0.5246	Remote Similarity	NPC32361
0.5197	Remote Similarity	NPC262050
0.5185	Remote Similarity	NPC485594
0.5182	Remote Similarity	NPC131693
0.5182	Remote Similarity	NPC475436
0.5167	Remote Similarity	NPC480555
0.5167	Remote Similarity	NPC150372
0.5143	Remote Similarity	NPC277715
0.5118	Remote Similarity	NPC167183
0.5083	Remote Similarity	NPC6806
0.5042	Remote Similarity	NPC475643
0.504	Remote Similarity	NPC108072
0.5039	Remote Similarity	NPC190939

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC244591 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.5 or Top200).

range	Tanimoto Coefficient
0-0.1	7986
0.1-0.2	1089
0.2-0.3	67
0.3-0.4	3
0.4-0.5	3
0.5-0.6	1
0.6-0.7	1
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
0.6768	Remote Similarity	NPD8171	Phase 2
0.5963	Remote Similarity	NPD8170	Phase 2

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