NPASS Compound

Natural Product: NPC187290

Natural Product ID	NPC187290
Common Name ? The InCHIKey will be temporarily assigned as the "Common Name" if no IUPAC name or alternative short name is available.	Kalopanax-Saponin F
IUPAC Name	(2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid
Synonyms	Kalopanax-Saponin F
Synthetic Gene Cluster	n.a.
ChEMBL Identifier	CHEMBL1833984
PubChem CID	14309062
Chemical Classification	CHEMONTID:0000000 [Organic compounds] [CHEMONTID:0000012] Lipids and lipid-like molecules [CHEMONTID:0000259] Prenol lipids [CHEMONTID:0002049] Terpene glycosides [CHEMONTID:0001580] Triterpene glycosides [CHEMONTID:0002358] Triterpene saponins

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

Chemical Representations

RDKit 3D 160168 0 0 0 0 0 0 0 0999 V2000 -8.5730 4.0460 3.5582 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.9901 2.8137 4.0749 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7832 1.7778 2.9808 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.4505 1.7092 2.6067 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2866 0.6608 1.7163 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.1665 0.8665 0.9453 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4659 0.7853 -0.3895 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.7922 -0.3522 -1.0711 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.7091 -0.9911 -1.9246 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8452 -2.3334 -1.7322 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.4657 -2.9959 -2.9053 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9982 -2.3099 -3.9852 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4561 -2.0118 -3.8872 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.0535 -2.7929 -2.7585 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.2852 -2.7440 -1.4766 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.2256 -4.0644 -0.9765 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.3763 -2.3583 -2.6082 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.7348 -0.6499 -3.7560 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6709 0.1064 -1.9435 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.2308 0.8429 -3.0027 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0574 1.8529 -2.6366 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.2050 2.0526 -1.1585 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.3896 2.8223 -1.0003 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5056 3.1397 -3.1865 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4646 3.1591 -3.8685 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1535 4.3465 -2.9413 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7676 0.8317 -1.3326 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4567 0.5208 -1.2553 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5167 1.2456 -2.1631 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0687 1.0965 -1.8263 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2418 1.4579 -0.3715 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5981 0.5388 0.4400 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0397 0.4038 0.1626 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7436 1.4101 1.0807 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4795 -0.9385 0.7570 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2363 0.7903 1.8690 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2196 0.3863 2.1461 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1749 1.2591 1.2771 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6646 1.0350 -0.0833 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6191 1.2648 -1.1968 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8100 0.3841 -0.8859 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2532 0.1995 0.3162 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6039 0.8410 1.4533 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6170 0.0874 2.7722 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5858 1.9988 1.7355 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9081 1.8268 1.1168 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5253 0.4642 0.9344 C 0 0 2 0 0 0 0 0 0 0 0 0 5.5200 -0.5859 0.4895 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4022 -1.8468 1.1774 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5497 -2.2844 1.9861 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0021 -3.6746 1.5338 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0746 -2.4920 3.4367 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7249 -1.3704 2.0888 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3797 0.0741 2.1036 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5416 0.7136 -0.1824 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6131 1.8624 -0.7006 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3902 -0.2338 -0.6671 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2994 0.0472 -1.7103 C 0 0 2 0 0 0 0 0 0 0 0 0 9.0793 -0.7001 -2.8325 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8994 -1.7594 -3.0784 C 0 0 2 0 0 0 0 0 0 0 0 0 9.5704 -3.0232 -2.3197 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6257 -2.8897 -0.9558 O 0 0 0 0 0 0 0 0 0 0 0 0 11.3662 -1.5034 -2.9857 C 0 0 2 0 0 0 0 0 0 0 0 0 11.5978 -0.0868 -2.5019 C 0 0 1 0 0 0 0 0 0 0 0 0 10.7427 0.0912 -1.2543 C 0 0 1 0 0 0 0 0 0 0 0 0 11.0683 1.3950 -0.7914 O 0 0 0 0 0 0 0 0 0 0 0 0 12.9279 0.2084 -2.2731 O 0 0 0 0 0 0 0 0 0 0 0 0 12.0120 -1.5771 -4.2425 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0635 2.6248 1.8912 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0132 2.9041 -0.2831 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1673 -0.6180 2.5420 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.1949 -0.5724 3.6240 C 0 0 2 0 0 0 0 0 0 0 0 0 -9.2973 0.4333 3.3711 C 0 0 2 0 0 0 0 0 0 0 0 0 -10.2333 -0.0890 2.4609 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.6347 -0.2933 4.8756 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.4416 -1.6582 1.6562 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.0669 4.7883 4.0097 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0288 2.8809 4.4071 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2604 2.5569 4.8766 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3647 2.1069 2.0678 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2123 0.5013 1.1035 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5778 0.5541 -0.4367 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3597 -1.1127 -0.3759 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1840 -2.7263 -0.9055 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4269 -1.3473 -4.1001 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7566 -2.8724 -4.9317 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9658 -2.3299 -4.8250 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1152 -3.8605 -3.1257 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7826 -2.1332 -0.6940 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6931 -4.7091 -1.5663 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5813 -1.5737 -3.1559 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8324 -0.1996 -4.6153 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3459 -0.8363 -2.4527 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0847 1.7920 -3.1077 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4151 2.6934 -0.7385 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6692 2.7571 -0.0397 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6096 5.2166 -2.8427 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4267 -0.5310 -1.6921 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5772 0.8276 -3.2221 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7670 2.3026 -2.3681 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3075 0.0672 -2.0151 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4657 1.8505 -2.4439 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1515 -0.4930 0.2341 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1601 2.3405 1.2069 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0847 0.9790 2.0248 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6487 1.7139 0.5082 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7301 -1.3333 1.4302 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5049 -0.8492 1.1730 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5154 -1.6256 -0.1451 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5127 1.7688 2.2430 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8137 0.0645 2.5238 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3367 0.5384 3.2037 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2616 -0.6735 1.7873 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5746 -0.1192 -0.1372 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9087 2.3053 -1.3928 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2021 0.8715 -2.1491 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2887 -0.0965 -1.7744 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6217 -0.0828 3.1586 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2842 0.9035 3.5036 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8886 -0.6969 2.8788 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1875 2.9651 1.3147 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7359 2.1749 2.8168 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6774 2.4296 1.6910 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9353 2.3548 0.1063 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9019 -0.8495 -0.5579 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2467 -2.6653 0.3795 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4781 -2.0120 1.7840 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0165 -3.5968 1.1107 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2661 -4.1466 0.8641 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1101 -4.3771 2.4058 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6628 -3.3358 3.8383 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9778 -2.6515 3.4614 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3505 -1.6075 4.0466 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4355 -1.6277 1.2722 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3102 -1.5548 3.0432 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9419 0.3428 3.0942 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3512 0.6467 2.0152 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0922 1.1200 -2.0176 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7133 -2.0374 -4.1648 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3938 -3.7534 -2.5841 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6470 -3.4797 -2.6946 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4291 -3.2797 -0.5287 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8625 -2.2254 -2.3023 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1521 0.5747 -3.2900 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0010 -0.5757 -0.4428 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3034 1.9612 -1.5740 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4277 -0.6382 -2.2064 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1676 -2.5490 -4.4060 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2393 3.4664 1.2253 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1519 2.7327 2.5535 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8454 2.7370 2.7138 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7267 3.4109 -0.9478 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0897 3.3698 0.7012 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9925 3.1351 -0.7491 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1290 -0.7614 2.9203 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6818 -1.5692 3.7042 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8578 0.5472 4.3332 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4267 -1.0248 2.6432 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9524 -1.0211 5.0135 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9724 -2.3851 2.0284 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 14 17 1 0 13 18 1 0 8 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 21 24 1 0 24 25 2 0 24 26 1 0 19 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 33 35 1 0 32 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 2 0 42 43 1 0 43 44 1 1 43 45 1 0 45 46 1 0 46 47 1 0 47 48 1 0 48 49 1 0 49 50 1 0 50 51 1 0 50 52 1 0 50 53 1 0 53 54 1 0 47 55 1 6 55 56 2 0 55 57 1 0 57 58 1 0 58 59 1 0 59 60 1 0 60 61 1 0 61 62 1 0 60 63 1 0 63 64 1 0 64 65 1 0 65 66 1 0 64 67 1 0 63 68 1 0 38 69 1 1 31 70 1 6 5 71 1 0 71 72 1 0 72 73 1 0 73 74 1 0 72 75 1 0 71 76 1 0 73 3 1 0 22 7 1 0 33 28 1 0 43 38 1 0 54 47 1 0 65 58 1 0 15 10 1 0 39 31 1 0 48 42 1 0 1 77 1 0 2 78 1 0 2 79 1 0 3 80 1 6 5 81 1 6 7 82 1 1 8 83 1 1 10 84 1 1 12 85 1 0 12 86 1 0 13 87 1 6 14 88 1 6 15 89 1 1 16 90 1 0 17 91 1 0 18 92 1 0 19 93 1 6 21 94 1 6 22 95 1 1 23 96 1 0 26 97 1 0 28 98 1 6 29 99 1 0 29100 1 0 30101 1 0 30102 1 0 32103 1 6 34104 1 0 34105 1 0 34106 1 0 35107 1 0 35108 1 0 35109 1 0 36110 1 0 36111 1 0 37112 1 0 37113 1 0 39114 1 1 40115 1 0 40116 1 0 41117 1 0 44118 1 0 44119 1 0 44120 1 0 45121 1 0 45122 1 0 46123 1 0 46124 1 0 48125 1 6 49126 1 0 49127 1 0 51128 1 0 51129 1 0 51130 1 0 52131 1 0 52132 1 0 52133 1 0 53134 1 0 53135 1 0 54136 1 0 54137 1 0 58138 1 6 60139 1 6 61140 1 0 61141 1 0 62142 1 0 63143 1 1 64144 1 6 65145 1 1 66146 1 0 67147 1 0 68148 1 0 69149 1 0 69150 1 0 69151 1 0 70152 1 0 70153 1 0 70154 1 0 71155 1 1 72156 1 1 73157 1 1 74158 1 0 75159 1 0 76160 1 0 M END

Standard InCHIKey	CAVHSWOJPOOWEG-HJFAYSLPSA-N
Standard InCHI	InChI=1S/C53H84O23/c1-48(2)14-16-53(47(68)76-45-37(64)34(61)32(59)26(20-55)71-45)17-15-51(6)22(23(53)18-48)8-9-28-50(5)12-11-29(49(3,4)27(50)10-13-52(28,51)7)72-46-41(75-43-35(62)30(57)24(56)21-69-43)39(38(65)40(74-46)42(66)67)73-44-36(63)33(60)31(58)25(19-54)70-44/h8,23-41,43-46,54-65H,9-21H2,1-7H3,(H,66,67)/t23-,24-,25+,26+,27-,28+,29-,30-,31+,32+,33-,34-,35+,36+,37+,38-,39-,40-,41+,43-,44-,45-,46+,50-,51+,52+,53-/m0/s1
SMILES	OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O[C@@H]3OC[C@@H]([C@@H]([C@H]3O)O)O)[C@@H](O[C@@H]([C@H]2O)C(=O)O)O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)CC[C@@]2([C@H]3CC(C)(C)CC2)C(=O)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O

Calculated Properties

Physi-Chem Properties

Molecular Weight:	1088.54	Volume:	1042.501 ? Van der Waals volume.
Dense:	1.044	LogP:	0.859 ? The logarithm of the n-octanol/water distribution coefficients.
logD7.4:	1.92 ? The logarithm of the n-octanol/water distribution coefficient at pH=7.4.	LogS:	-3.713 ? The logarithm of aqueous solubility value.
Rotatable Bonds:	12.0	Rigid Bonds:	52.0
TPSA:	370.97 ? Topological Polar Surface Area.	H-Bond Acceptor:	23.0
H-Bond Donor:	13.0	Rings:	9.0
Heavy Atoms:	23.0

MedChem Properties

QED Drug-Likeness Score:	0.065	GASA:	1.0 ? GASA represents the probability of being difficult to synthesize, ranging from 0 to 1.
Synthetic Accessibility Score:	6.76	Fsp³:	0.925
MCE-18:	197.686 ? 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:	0.808	Fluc inhibitor:	0.0 ? The fluc inhibitor value is the probability of being fLuc inhibitors, within the range of 0 to 1.
Blue fluorescence:	0.009 ? 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:	0.219	Promiscuous compounds:	0.152

ADMET Properties (ADMETlab3.0)

ADMET: Absorption

Caco-2 Permeability:	-6.515	MDCK Permeability:	-5.041
Pgp-inhibitor:	0.0	Pgp-substrate:	0.027
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):	0.631
20% Bioavailability (F20%):	0.137	30% Bioavailability (F30%):	0.993
50% Bioavailability (F50%):	0.998

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.0	MRP1:	0.242
Plasma Protein Binding (PPB):	64.428%	Volume Distribution (VD):	-0.452
Fu:	22.331% ? 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:	0.0	CYP2C19-substrate:	0.0
CYP2C9-inhibitor:	0.0	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:	0.008
HLM stability:	0.483 ? 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):

-0.517

Half-life (T1/2):

4.311

ADMET: Toxicity

hERG Blockers:	0.001	hERG Blockers (10um):	0.001
Human Hepatotoxicity (H-HT):	0.826	Drug-induced Liver Injury (DILI):	0.986
AMES Toxicity:	0.965	Rat Oral Acute Toxicity:	0.0
Maximum Recommended Daily Dose:	0.0	Skin Sensitization:	1.0
Carcinogencity:	0.039	Eye Corrosion:	0.0
Eye Irritation:	0.0	Respiratory Toxicity:	0.0
Drug-induced Neurotoxicity:	0.0	Ototoxicity:	1.0
Hematotoxicity:	0.699	Drug-induced Nephrotoxicity:	0.999
Genotoxicity:	0.737	RPMI-8226 Immunitoxicity:	0.153
A549 Cytotoxicity:	0.744	Hek293 Cytotoxicity:	0.134
BCF:	0.624 ? 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:	3.417 ? 48 hour Tetrahymena pyriformis IGC50. The unit of IGC50 is -log10[(mg/L)/(1000*MW)].
LC50DM:	4.969 ? 48 hour Daphnia magna LC50. The unit of LC50DM is -log10[(mg/L)/(1000*MW)].	LC50FM:	4.008 ? 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
NPO29279	Aralia elata	Species	Araliaceae	Eukaryota	bark	n.a.	n.a.	PMID[21889336]
NPO29279	Aralia elata	Species	Araliaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[39204353]
NPO29279	Aralia elata	Species	Araliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO29279	Aralia elata	Species	Araliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO29279	Aralia elata	Species	Araliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO29279	Aralia elata	Species	Araliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO29279	Aralia elata	Species	Araliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]

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

NP Quantity Composition/Concentration

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

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

Biological Activity

Activity Type	# Activity
IC50	1

Activity Type	# Activity
Others	1

Molecular-level activity

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

In vitro activity

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT2	Others	Unspecified	n.a.	IC50	=	9500.0	nM	PMID[22194678]

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 NPC187290 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	21764
0.1-0.2	23637
0.2-0.3	3066
0.3-0.4	721
0.4-0.5	362
0.5-0.6	73
0.6-0.7	95
0.7-0.8	0
0.8-0.85	2
0.85-0.9	0
0.9-0.95	2
0.95-1	0

Similarity Score	Similarity Level	Natural Product ID
0.9368	High Similarity	NPC475591
0.9368	High Similarity	NPC236870
0.8431	Intermediate Similarity	NPC301449
0.8431	Intermediate Similarity	NPC601290
0.7941	Intermediate Similarity	NPC251768
0.7909	Intermediate Similarity	NPC283417
0.7909	Intermediate Similarity	NPC200049
0.7745	Intermediate Similarity	NPC192791
0.7647	Intermediate Similarity	NPC469946
0.7596	Intermediate Similarity	NPC159309
0.7596	Intermediate Similarity	NPC86222
0.7549	Intermediate Similarity	NPC157868
0.7521	Intermediate Similarity	NPC302543
0.7429	Intermediate Similarity	NPC46665
0.7315	Intermediate Similarity	NPC281148
0.7315	Intermediate Similarity	NPC114484
0.729	Intermediate Similarity	NPC297263
0.7264	Intermediate Similarity	NPC40775
0.7264	Intermediate Similarity	NPC44716
0.7264	Intermediate Similarity	NPC10607
0.7238	Intermediate Similarity	NPC112352
0.72	Intermediate Similarity	NPC475368
0.7196	Intermediate Similarity	NPC63159
0.7143	Intermediate Similarity	NPC263756
0.7143	Intermediate Similarity	NPC213674
0.7129	Intermediate Similarity	NPC90856
0.7119	Intermediate Similarity	NPC258617
0.7117	Intermediate Similarity	NPC481078
0.7027	Intermediate Similarity	NPC80986
0.7019	Intermediate Similarity	NPC235405
0.7	Intermediate Similarity	NPC481081
0.699	Remote Similarity	NPC48499
0.6983	Remote Similarity	NPC470218
0.6964	Remote Similarity	NPC31838
0.6952	Remote Similarity	NPC249848
0.6952	Remote Similarity	NPC107966
0.6903	Remote Similarity	NPC11242
0.6887	Remote Similarity	NPC473884
0.6857	Remote Similarity	NPC475516
0.6838	Remote Similarity	NPC602995
0.6822	Remote Similarity	NPC22956
0.6796	Remote Similarity	NPC214484
0.6786	Remote Similarity	NPC481079
0.6759	Remote Similarity	NPC242840
0.6757	Remote Similarity	NPC64715
0.6757	Remote Similarity	NPC302887
0.6752	Remote Similarity	NPC135904
0.6752	Remote Similarity	NPC123199
0.675	Remote Similarity	NPC265841
0.6729	Remote Similarity	NPC295371
0.6727	Remote Similarity	NPC235438
0.6726	Remote Similarity	NPC295823
0.6726	Remote Similarity	NPC174720
0.6726	Remote Similarity	NPC160452
0.6726	Remote Similarity	NPC475467
0.6723	Remote Similarity	NPC4749
0.6697	Remote Similarity	NPC30735
0.6696	Remote Similarity	NPC470475
0.6667	Remote Similarity	NPC57484
0.6667	Remote Similarity	NPC128925
0.6583	Remote Similarity	NPC481080
0.6581	Remote Similarity	NPC79643
0.6579	Remote Similarity	NPC480473
0.6579	Remote Similarity	NPC480474
0.6574	Remote Similarity	NPC39211
0.6545	Remote Similarity	NPC117714
0.6545	Remote Similarity	NPC30289
0.6545	Remote Similarity	NPC605226
0.6518	Remote Similarity	NPC222580
0.65	Remote Similarity	NPC47995
0.6496	Remote Similarity	NPC60557
0.6496	Remote Similarity	NPC67857
0.6486	Remote Similarity	NPC480475
0.6476	Remote Similarity	NPC204458
0.6475	Remote Similarity	NPC488308
0.6471	Remote Similarity	NPC470476
0.646	Remote Similarity	NPC79718
0.6446	Remote Similarity	NPC71391
0.6442	Remote Similarity	NPC209894
0.6423	Remote Similarity	NPC271610
0.6423	Remote Similarity	NPC312650
0.6423	Remote Similarity	NPC41061
0.6423	Remote Similarity	NPC227551
0.6415	Remote Similarity	NPC1046
0.6393	Remote Similarity	NPC21691
0.6378	Remote Similarity	NPC250247
0.632	Remote Similarity	NPC236638
0.632	Remote Similarity	NPC294453
0.632	Remote Similarity	NPC305981
0.6306	Remote Similarity	NPC75417
0.6306	Remote Similarity	NPC223301
0.6306	Remote Similarity	NPC171544
0.6273	Remote Similarity	NPC603026
0.6271	Remote Similarity	NPC25998
0.627	Remote Similarity	NPC261506
0.627	Remote Similarity	NPC4328
0.6262	Remote Similarity	NPC78046
0.626	Remote Similarity	NPC484061
0.626	Remote Similarity	NPC484062
0.625	Remote Similarity	NPC284449
0.623	Remote Similarity	NPC488560
0.6218	Remote Similarity	NPC475287
0.6218	Remote Similarity	NPC609119
0.6216	Remote Similarity	NPC161674
0.6207	Remote Similarity	NPC23275
0.6179	Remote Similarity	NPC192765
0.6172	Remote Similarity	NPC488309
0.6154	Remote Similarity	NPC241909
0.6148	Remote Similarity	NPC475160
0.6148	Remote Similarity	NPC100639
0.6148	Remote Similarity	NPC473714
0.614	Remote Similarity	NPC68175
0.6139	Remote Similarity	NPC167383
0.6129	Remote Similarity	NPC178264
0.6121	Remote Similarity	NPC104372
0.6111	Remote Similarity	NPC476779
0.6102	Remote Similarity	NPC469947
0.6102	Remote Similarity	NPC104137
0.6102	Remote Similarity	NPC26626
0.6102	Remote Similarity	NPC480948
0.6094	Remote Similarity	NPC70809
0.6087	Remote Similarity	NPC470478
0.605	Remote Similarity	NPC480939
0.6038	Remote Similarity	NPC256798
0.6019	Remote Similarity	NPC237503
0.6016	Remote Similarity	NPC191827
0.5984	Remote Similarity	NPC484059
0.5984	Remote Similarity	NPC484060
0.5984	Remote Similarity	NPC43550
0.5966	Remote Similarity	NPC329976
0.5965	Remote Similarity	NPC160415
0.5952	Remote Similarity	NPC476774
0.5952	Remote Similarity	NPC476780
0.595	Remote Similarity	NPC76972
0.595	Remote Similarity	NPC469782
0.595	Remote Similarity	NPC204414
0.592	Remote Similarity	NPC329828
0.5917	Remote Similarity	NPC605294
0.5913	Remote Similarity	NPC11551
0.5877	Remote Similarity	NPC256133
0.5873	Remote Similarity	NPC476068
0.5872	Remote Similarity	NPC189884
0.5872	Remote Similarity	NPC138334
0.5854	Remote Similarity	NPC475899
0.584	Remote Similarity	NPC473918
0.582	Remote Similarity	NPC300419
0.5818	Remote Similarity	NPC29069
0.5814	Remote Similarity	NPC110700
0.5814	Remote Similarity	NPC202828
0.5814	Remote Similarity	NPC119592
0.5814	Remote Similarity	NPC476777
0.5812	Remote Similarity	NPC31193
0.5812	Remote Similarity	NPC475504
0.5804	Remote Similarity	NPC139894
0.5802	Remote Similarity	NPC484063
0.5802	Remote Similarity	NPC484064
0.5794	Remote Similarity	NPC181066
0.5776	Remote Similarity	NPC164389
0.5772	Remote Similarity	NPC123522
0.5769	Remote Similarity	NPC298034
0.5769	Remote Similarity	NPC71065
0.5752	Remote Similarity	NPC127056
0.5752	Remote Similarity	NPC109079
0.575	Remote Similarity	NPC187618
0.5736	Remote Similarity	NPC293330
0.5725	Remote Similarity	NPC476775
0.5714	Remote Similarity	NPC277212
0.5714	Remote Similarity	NPC30279
0.5714	Remote Similarity	NPC476776
0.5703	Remote Similarity	NPC286457
0.5702	Remote Similarity	NPC472949
0.5702	Remote Similarity	NPC488561
0.5669	Remote Similarity	NPC85154
0.5652	Remote Similarity	NPC475171
0.5641	Remote Similarity	NPC2370
0.5639	Remote Similarity	NPC279915
0.5639	Remote Similarity	NPC476778
0.5636	Remote Similarity	NPC161434
0.562	Remote Similarity	NPC96641
0.562	Remote Similarity	NPC163183
0.5614	Remote Similarity	NPC58448
0.5614	Remote Similarity	NPC473373
0.56	Remote Similarity	NPC165204
0.5574	Remote Similarity	NPC36831
0.5564	Remote Similarity	NPC224381
0.5556	Remote Similarity	NPC489209
0.5556	Remote Similarity	NPC155410
0.5556	Remote Similarity	NPC309714
0.5546	Remote Similarity	NPC609763
0.5538	Remote Similarity	NPC225791
0.5538	Remote Similarity	NPC470876
0.5528	Remote Similarity	NPC62725
0.5517	Remote Similarity	NPC80843
0.5515	Remote Similarity	NPC480422
0.5496	Remote Similarity	NPC65105
0.5484	Remote Similarity	NPC288205
0.5484	Remote Similarity	NPC51465
0.5478	Remote Similarity	NPC150400
0.5469	Remote Similarity	NPC46823

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC187290 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.5 or Top200).

range	Tanimoto Coefficient
0-0.1	6533
0.1-0.2	2551
0.2-0.3	60
0.3-0.4	4
0.4-0.5	2
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