NPASS Compound

Natural Product: NPC116527

Natural Product ID	NPC116527
Common Name ? The InCHIKey will be temporarily assigned as the "Common Name" if no IUPAC name or alternative short name is available.	DWSVYQWOXAJSDR-YFXNGSBCSA-N
IUPAC Name	n.a.
Synonyms
Synthetic Gene Cluster	n.a.
ChEMBL Identifier	n.a.
PubChem CID	5316962
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 174184 0 0 0 0 0 0 0 0999 V2000 17.0446 0.5055 -1.2838 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5491 0.7042 -1.3526 C 0 0 2 0 0 0 0 0 0 0 0 0 14.9982 0.8653 0.0221 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0791 -0.3039 0.3141 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9898 -0.4378 -0.7303 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9502 0.6893 -0.5219 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5170 1.0923 -1.8822 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0489 -0.0190 0.3554 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9618 -1.3632 -0.3800 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1469 -2.1084 0.6071 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0588 -1.0716 0.9501 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8941 -1.3078 0.0326 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2795 -2.6490 0.2819 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8156 -2.7301 0.1000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9770 -1.6530 0.7057 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7812 -1.3880 -0.1693 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8475 -0.4049 0.4203 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4904 0.3400 1.6019 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8584 0.7588 1.0816 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7821 -0.4727 1.0880 C 0 0 1 0 0 0 0 0 0 0 0 0 6.2567 -0.5914 2.5082 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8462 -0.2233 0.0728 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4438 1.1318 0.2481 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9005 1.1799 -0.1712 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7085 0.2853 0.7164 C 0 0 2 0 0 0 0 0 0 0 0 0 9.7701 0.9896 2.0887 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6004 -0.8722 0.7766 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5629 -0.1090 0.2257 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3074 -0.8039 -0.7338 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7494 -0.9908 -0.3912 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2512 -0.1152 0.6847 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1873 0.0933 1.7714 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0348 -1.1158 2.6595 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4860 -2.2088 2.0434 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0398 0.5837 1.2385 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3964 -0.6034 1.2908 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3853 0.3563 1.4009 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.6173 -0.0219 0.6314 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3319 -1.1880 1.2585 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.0355 -1.3151 2.7308 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6656 0.0294 3.3118 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.5471 -0.0704 4.8161 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4244 1.2564 5.2801 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5808 0.6152 2.7330 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1009 -2.3061 2.9971 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9572 -2.3789 0.6305 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0369 -3.0294 0.0273 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.8390 -3.0618 -1.4539 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2694 -4.2913 -2.1587 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.6133 -5.4685 -1.3183 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2498 -4.9717 -0.0280 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.6390 -6.1409 0.8321 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5131 -6.9257 1.0080 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2473 -4.2495 0.6220 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4497 -6.1621 -0.9498 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2420 -4.7234 -3.0382 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.5867 -1.9925 -2.0065 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4943 1.0308 0.4929 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7731 1.5022 -0.7417 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.2627 1.5868 -0.9524 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7624 3.0126 -0.8083 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.1602 3.5158 0.5180 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6583 3.5659 0.2672 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3263 2.8526 -0.8848 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.3998 2.5567 1.4978 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.1246 3.0167 -0.6719 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.6853 3.8897 -1.5781 C 0 0 1 0 0 0 0 0 0 0 0 0 -11.7564 3.2767 -2.4263 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.1513 4.2834 -3.4863 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.4515 5.6314 -2.8882 C 0 0 2 0 0 0 0 0 0 0 0 0 -11.4295 6.0151 -1.8330 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.9360 7.2287 -1.1006 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2762 4.9807 -0.9008 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.7256 5.7445 -2.3688 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.2821 3.8306 -4.1565 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.3603 2.0967 -3.0182 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.9905 0.7618 -0.1305 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0294 -2.3593 -0.1471 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2539 -2.0969 -0.9349 O 0 0 0 0 0 0 0 0 0 0 0 0 12.3064 -1.6389 -0.4403 O 0 0 0 0 0 0 0 0 0 0 0 0 13.5267 -0.4155 -2.0005 O 0 0 0 0 0 0 0 0 0 0 0 0 14.9138 -0.5176 -1.9938 C 0 0 0 0 0 0 0 0 0 0 0 0 17.4767 0.9794 -0.3781 H 0 0 0 0 0 0 0 0 0 0 0 0 17.2795 -0.5757 -1.2838 H 0 0 0 0 0 0 0 0 0 0 0 0 17.4932 0.9532 -2.2114 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3098 1.5546 -2.0295 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4356 1.8033 0.1838 H 0 0 0 0 0 0 0 0 0 0 0 0 15.8162 0.8248 0.7710 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6322 -1.2673 0.3514 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6743 -0.1397 1.3117 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3992 1.5548 -0.0159 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9758 0.3141 -2.4513 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4611 1.2684 -2.4857 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0043 2.1002 -1.9263 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6469 -0.2818 1.2852 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4561 -1.2998 -1.3360 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7161 -2.9928 0.1007 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6862 -2.3931 1.5374 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7961 -1.2564 1.9988 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3088 -1.3069 -0.9965 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5241 -3.0864 1.2713 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7349 -3.3853 -0.4486 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4745 -3.7630 0.3939 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6160 -2.7047 -1.0130 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5605 -2.0838 1.6665 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2561 -2.3880 -0.2487 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0920 -1.1722 -1.2147 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6848 0.4340 -0.3232 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5082 -0.2449 2.5130 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9199 1.2658 1.7743 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7273 1.1804 0.0863 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2402 1.5532 1.7500 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0549 0.1392 2.7833 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4011 -0.3099 3.1916 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5696 -1.5737 2.8355 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3432 -0.2373 -0.9168 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9335 1.8872 -0.4253 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3329 1.5529 1.2507 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2335 2.2238 -0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9220 0.8912 -1.2405 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1177 1.8625 2.1204 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8072 1.3734 2.2907 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4801 0.2892 2.8967 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0992 0.7070 -0.3798 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1991 -0.3470 -1.7764 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3474 -0.7603 -1.3230 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4676 0.9316 0.3272 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6321 0.8929 2.4225 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4617 -0.8626 3.5898 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0371 -1.4477 3.0630 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2234 -2.5915 2.6290 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9535 1.3034 0.9681 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2870 -0.3280 -0.3793 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4233 -1.0104 1.1587 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9761 -1.6170 3.2411 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5395 0.7112 3.1151 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4869 -0.4663 5.2469 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6491 -0.6419 5.1285 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0440 1.8394 4.5810 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0093 -2.8902 2.2204 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9221 -2.3960 0.2536 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7896 -2.8274 -1.7514 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1367 -4.1191 -2.8562 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3114 -6.1300 -1.8755 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1060 -4.3126 -0.2610 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4453 -6.6805 0.2793 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9981 -5.8180 1.8179 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7957 -7.8350 1.3043 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9498 -5.6902 -0.2626 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5633 -5.1346 -2.4691 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5265 -2.1298 -1.7668 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3415 0.9471 -1.6018 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5374 1.3016 -2.0134 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3578 3.6773 -1.5972 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5729 4.4907 0.7884 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3388 4.6116 0.1352 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0764 3.1608 1.1359 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8270 2.6693 2.2940 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9086 4.3659 -2.2392 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.6679 3.0522 -1.7997 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.3079 4.3662 -4.1982 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.3752 6.3902 -3.6973 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4583 6.2145 -2.3104 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1122 7.7154 -0.5276 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.3933 7.9234 -1.8361 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.7343 6.9521 -0.3717 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.1646 4.8753 -2.1706 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.1676 3.9013 -5.1279 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8093 2.2920 -3.8040 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8721 1.1809 0.0373 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1225 -2.8606 -0.9991 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9063 -2.1176 -1.6486 H 0 0 0 0 0 0 0 0 0 0 0 0 15.2530 -0.5201 -3.0552 H 0 0 0 0 0 0 0 0 0 0 0 0 15.2802 -1.4691 -1.5652 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 17 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 32 35 1 0 31 36 1 0 36 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 41 44 1 0 40 45 1 0 39 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 51 54 1 0 50 55 1 0 49 56 1 0 48 57 1 0 38 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 66 67 1 0 67 68 1 0 68 69 1 0 69 70 1 0 70 71 1 0 71 72 1 0 71 73 1 0 70 74 1 0 69 75 1 0 68 76 1 0 60 77 1 0 30 78 1 0 29 79 1 0 9 80 1 0 5 81 1 0 81 82 1 0 82 2 1 0 80 5 1 0 25 8 1 0 35 28 1 0 44 37 1 0 54 47 1 0 64 59 1 0 73 67 1 0 25 11 1 0 22 12 1 0 20 15 1 0 1 83 1 0 1 84 1 0 1 85 1 0 2 86 1 6 3 87 1 0 3 88 1 0 4 89 1 0 4 90 1 0 6 91 1 0 7 92 1 0 7 93 1 0 7 94 1 0 8 95 1 0 9 96 1 0 10 97 1 0 10 98 1 0 11 99 1 0 12100 1 0 13101 1 0 13102 1 0 14103 1 0 14104 1 0 15105 1 0 16106 1 0 16107 1 0 17108 1 6 18109 1 0 18110 1 0 19111 1 0 19112 1 0 21113 1 0 21114 1 0 21115 1 0 22116 1 0 23117 1 0 23118 1 0 24119 1 0 24120 1 0 26121 1 0 26122 1 0 26123 1 0 28124 1 6 29125 1 0 30126 1 6 31127 1 6 32128 1 1 33129 1 0 33130 1 0 34131 1 0 37132 1 6 38133 1 0 39134 1 1 40135 1 0 41136 1 1 42137 1 0 42138 1 0 43139 1 0 45140 1 0 47141 1 6 48142 1 0 49143 1 6 50144 1 0 51145 1 6 52146 1 0 52147 1 0 53148 1 0 55149 1 0 56150 1 0 57151 1 0 59152 1 6 60153 1 0 61154 1 6 62155 1 0 63156 1 0 63157 1 0 65158 1 0 67159 1 6 68160 1 0 69161 1 0 70162 1 6 71163 1 0 72164 1 0 72165 1 0 72166 1 0 74167 1 0 75168 1 0 76169 1 0 77170 1 0 78171 1 0 79172 1 0 82173 1 0 82174 1 0 M END

Standard InCHIKey	DWSVYQWOXAJSDR-YFXNGSBCSA-N
Standard InCHI	InChI=1S/C56H92O26/c1-21-8-13-56(72-19-21)22(2)34-30(82-56)15-28-26-7-6-24-14-25(9-11-54(24,4)27(26)10-12-55(28,34)5)74-51-43(69)40(66)46(33(18-59)77-51)79-53-48(47(37(63)32(17-58)76-53)80-52-42(68)39(65)36(62)31(16-57)75-52)81-49-44(70)45(29(60)20-71-49)78-50-41(67)38(64)35(61)23(3)73-50/h21-53,57-70H,6-20H2,1-5H3/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?/m1/s1
SMILES	C[C@@H]1CCC2(C(C)C3C(CC4C5CCC6C[C@H](CC[C@]6(C)C5CC[C@]34C)O[C@H]3C([C@H]([C@H]([C@@H](CO)O3)O[C@H]3C([C@H](C([C@@H](CO)O3)O)O[C@H]3C([C@H](C([C@@H](CO)O3)O)O)O)O[C@H]3C([C@H](C(CO3)O)O[C@H]3C(C([C@H](C(C)O3)O)O)O)O)O)O)O2)OC1

Calculated Properties

Physi-Chem Properties

Molecular Weight:	1180.59	Volume:	1111.556 ? Van der Waals volume.
Dense:	1.062	LogP:	0.223 ? The logarithm of the n-octanol/water distribution coefficients.
logD7.4:	1.207 ? The logarithm of the n-octanol/water distribution coefficient at pH=7.4.	LogS:	-4.05 ? The logarithm of aqueous solubility value.
Rotatable Bonds:	13.0	Rigid Bonds:	60.0
TPSA:	393.98 ? Topological Polar Surface Area.	H-Bond Acceptor:	26.0
H-Bond Donor:	14.0	Rings:	11.0
Heavy Atoms:	26.0

MedChem Properties

QED Drug-Likeness Score:	0.08	GASA:	1.0 ? GASA represents the probability of being difficult to synthesize, ranging from 0 to 1.
Synthetic Accessibility Score:	7.598	Fsp³:	1.0
MCE-18:	289.286 ? 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:	0.382	Fluc inhibitor:	0.0 ? The fluc inhibitor value is the probability of being fLuc inhibitors, within the range of 0 to 1.
Blue fluorescence:	0.016 ? The blue fluorescence value is the probability of being blue fluorescence, within the range of 0 to 1	Green fluorescence:	0.028 ? The green fluorescence value is the probability of being green fluorescence, within the range of 0 to 1
Reactive compounds:	0.372	Promiscuous compounds:	0.002

ADMET Properties (ADMETlab3.0)

ADMET: Absorption

Caco-2 Permeability:	-6.776	MDCK Permeability:	-4.894
Pgp-inhibitor:	0.0	Pgp-substrate:	0.969
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):	0.016
20% Bioavailability (F20%):	0.901	30% Bioavailability (F30%):	1.0
50% Bioavailability (F50%):	1.0

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.0	MRP1:	0.99
Plasma Protein Binding (PPB):	41.539%	Volume Distribution (VD):	-0.418
Fu:	42.792% ? The fraction unbound in plasms.	OATP1B1 inhibitor:	1.0
OATP1B3 inhibitor:	1.0	BCRP inhibitor:	0.0
BSEP inhibitor:	0.0

ADMET: Metabolism

CYP1A2-inhibitor:	0.0	CYP1A2-substrate:	0.0
CYP2C19-inhibitor:	0.227	CYP2C19-substrate:	0.0
CYP2C9-inhibitor:	0.024	CYP2C9-substrate:	0.0
CYP2D6-inhibitor:	0.0	CYP2D6-substrate:	0.0
CYP3A4-inhibitor:	0.0	CYP3A4-substrate:	0.0
CYP2B6-substrate:	0.0	CYP2C8-inhibitor:	0.003
HLM stability:	0.0 ? Human liver microsomal (HLM) stability. Category 0: stable+ (HLM > 30 min); Category 1: unstable- (HLM ≤ 30 min). The output value is the probability of human liver microsomal instability, where a value closer to 1 indicates a higher likelihood of instability.

ADMET: Excretion

Clearance (CL):

-0.938

Half-life (T1/2):

3.841

ADMET: Toxicity

hERG Blockers:	0.002	hERG Blockers (10um):	0.011
Human Hepatotoxicity (H-HT):	0.821	Drug-induced Liver Injury (DILI):	0.668
AMES Toxicity:	0.957	Rat Oral Acute Toxicity:	0.011
Maximum Recommended Daily Dose:	0.082	Skin Sensitization:	1.0
Carcinogencity:	0.084	Eye Corrosion:	0.0
Eye Irritation:	0.0	Respiratory Toxicity:	0.0
Drug-induced Neurotoxicity:	0.002	Ototoxicity:	1.0
Hematotoxicity:	0.066	Drug-induced Nephrotoxicity:	0.487
Genotoxicity:	0.0	RPMI-8226 Immunitoxicity:	0.313
A549 Cytotoxicity:	0.969	Hek293 Cytotoxicity:	0.984
BCF:	1.38 ? 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:	3.92 ? 48 hour Tetrahymena pyriformis IGC50. The unit of IGC50 is -log10[(mg/L)/(1000*MW)].
LC50DM:	5.611 ? 48 hour Daphnia magna LC50. The unit of LC50DM is -log10[(mg/L)/(1000*MW)].	LC50FM:	4.332 ? 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
NPO7928	Agave east-one	Species	Asparagaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO7928	Agave east-one	Species	Asparagaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO7928	Agave east-one	Species	Asparagaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]

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 NPC116527 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	30050
0.1-0.2	17078
0.2-0.3	2084
0.3-0.4	427
0.4-0.5	87
0.5-0.6	56
0.6-0.7	49
0.7-0.8	1
0.8-0.85	4
0.85-0.9	1
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Natural Product ID
0.8713	High Similarity	NPC184617
0.8491	Intermediate Similarity	NPC132080
0.835	Intermediate Similarity	NPC97700
0.835	Intermediate Similarity	NPC30856
0.8208	Intermediate Similarity	NPC232037
0.7963	Intermediate Similarity	NPC470864
0.7778	Intermediate Similarity	NPC206003
0.7778	Intermediate Similarity	NPC473610
0.7768	Intermediate Similarity	NPC470866
0.7615	Intermediate Similarity	NPC116756
0.7596	Intermediate Similarity	NPC475351
0.7551	Intermediate Similarity	NPC325828
0.744	Intermediate Similarity	NPC481189
0.735	Intermediate Similarity	NPC220836
0.7339	Intermediate Similarity	NPC329807
0.7297	Intermediate Similarity	NPC475625
0.7257	Intermediate Similarity	NPC476112
0.7257	Intermediate Similarity	NPC83137
0.7257	Intermediate Similarity	NPC307534
0.7244	Intermediate Similarity	NPC329727
0.7212	Intermediate Similarity	NPC107962
0.7193	Intermediate Similarity	NPC233433
0.7129	Intermediate Similarity	NPC234352
0.7117	Intermediate Similarity	NPC115165
0.7094	Intermediate Similarity	NPC94086
0.7094	Intermediate Similarity	NPC473817
0.699	Remote Similarity	NPC250393
0.6981	Remote Similarity	NPC6295
0.6822	Remote Similarity	NPC125324
0.681	Remote Similarity	NPC470862
0.6698	Remote Similarity	NPC107188
0.6698	Remote Similarity	NPC19400
0.6696	Remote Similarity	NPC51172
0.6696	Remote Similarity	NPC49032
0.6692	Remote Similarity	NPC329820
0.661	Remote Similarity	NPC477811
0.6609	Remote Similarity	NPC470863
0.6577	Remote Similarity	NPC473601
0.6571	Remote Similarity	NPC477451
0.6552	Remote Similarity	NPC473518
0.6549	Remote Similarity	NPC300557
0.6522	Remote Similarity	NPC475319
0.6496	Remote Similarity	NPC232611
0.6484	Remote Similarity	NPC481190
0.6471	Remote Similarity	NPC84111
0.6471	Remote Similarity	NPC287483
0.6471	Remote Similarity	NPC470865
0.6452	Remote Similarity	NPC210569
0.6381	Remote Similarity	NPC297348
0.6381	Remote Similarity	NPC249204
0.6381	Remote Similarity	NPC48339
0.6381	Remote Similarity	NPC141769
0.6381	Remote Similarity	NPC477547
0.6372	Remote Similarity	NPC602423
0.6308	Remote Similarity	NPC330026
0.6293	Remote Similarity	NPC98018
0.6293	Remote Similarity	NPC284104
0.6293	Remote Similarity	NPC103616
0.629	Remote Similarity	NPC224314
0.6281	Remote Similarity	NPC31896
0.625	Remote Similarity	NPC160426
0.6179	Remote Similarity	NPC470867
0.6174	Remote Similarity	NPC92890
0.616	Remote Similarity	NPC473505
0.616	Remote Similarity	NPC477807
0.6091	Remote Similarity	NPC211354
0.6071	Remote Similarity	NPC470432
0.6071	Remote Similarity	NPC230507
0.6068	Remote Similarity	NPC128572
0.6047	Remote Similarity	NPC305771
0.6047	Remote Similarity	NPC94072
0.6047	Remote Similarity	NPC169816
0.6038	Remote Similarity	NPC485594
0.6018	Remote Similarity	NPC195297
0.6	Remote Similarity	NPC309278
0.5983	Remote Similarity	NPC471464
0.5935	Remote Similarity	NPC480553
0.5929	Remote Similarity	NPC485595
0.5923	Remote Similarity	NPC263359
0.592	Remote Similarity	NPC262050
0.5847	Remote Similarity	NPC6806
0.5826	Remote Similarity	NPC14704
0.5814	Remote Similarity	NPC15918
0.5798	Remote Similarity	NPC151134
0.578	Remote Similarity	NPC177834
0.5772	Remote Similarity	NPC108072
0.5772	Remote Similarity	NPC480554
0.5763	Remote Similarity	NPC477809
0.5736	Remote Similarity	NPC273002
0.5736	Remote Similarity	NPC477808
0.5703	Remote Similarity	NPC480556
0.5682	Remote Similarity	NPC244431
0.5678	Remote Similarity	NPC475643
0.5667	Remote Similarity	NPC480555
0.5667	Remote Similarity	NPC150372
0.5625	Remote Similarity	NPC222731
0.561	Remote Similarity	NPC470861
0.5573	Remote Similarity	NPC79900
0.5556	Remote Similarity	NPC92297
0.5446	Remote Similarity	NPC294686
0.5417	Remote Similarity	NPC470433
0.5417	Remote Similarity	NPC46190
0.5417	Remote Similarity	NPC171073
0.5403	Remote Similarity	NPC269297
0.5403	Remote Similarity	NPC222202
0.5397	Remote Similarity	NPC92710
0.536	Remote Similarity	NPC475333
0.536	Remote Similarity	NPC224098
0.536	Remote Similarity	NPC208383
0.5345	Remote Similarity	NPC264101
0.5323	Remote Similarity	NPC51520
0.5323	Remote Similarity	NPC303069
0.5304	Remote Similarity	NPC121453
0.5294	Remote Similarity	NPC113044
0.5294	Remote Similarity	NPC283829
0.5294	Remote Similarity	NPC161676
0.5268	Remote Similarity	NPC181845
0.5242	Remote Similarity	NPC294129
0.5197	Remote Similarity	NPC194207
0.5197	Remote Similarity	NPC22779
0.5135	Remote Similarity	NPC24960
0.5118	Remote Similarity	NPC32361
0.5115	Remote Similarity	NPC232054
0.5082	Remote Similarity	NPC202898
0.5081	Remote Similarity	NPC274200
0.5045	Remote Similarity	NPC473774
0.5045	Remote Similarity	NPC481419
0.5045	Remote Similarity	NPC481417
0.5043	Remote Similarity	NPC131693
0.5043	Remote Similarity	NPC475436
0.5039	Remote Similarity	NPC475550

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC116527 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.5 or Top200).

range	Tanimoto Coefficient
0-0.1	7975
0.1-0.2	1104
0.2-0.3	60
0.3-0.4	6
0.4-0.5	3
0.5-0.6	0
0.6-0.7	1
0.7-0.8	1
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
0.7551	Intermediate Similarity	NPD8171	Phase 2
0.6514	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