NPASS Compound

Natural Product: NPC580530

Natural Product ID	NPC580530
Common Name ? The InCHIKey will be temporarily assigned as the "Common Name" if no IUPAC name or alternative short name is available.	(2~{R},3~{R},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-[(2~{R},3~{R},4~{S},5~{S},6~{R})-4-hydroxy-2-[(1~{R},2~{S},4~{S},5'~{R},6~{R},7~{S},8~{R},9~{S},12~{S},13~{S},16~{S},18~{S})-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosane-6,2'-tetrahydropyran]-16-yl]oxy-5-[(2~{S},3~{R},4~{S},5~{S})-3,4,5-trihydroxytetrahydropyran-2-yl]oxy-6-[[(2~{S},3~{S},4~{S},5~{S})-3,4,5-trihydroxytetrahydropyran-2-yl]oxymethyl]tetrahydropyran-3-yl]oxy-tetrahydropyran-3,4,5-triol
IUPAC Name	(2~{R},3~{R},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-[(2~{R},3~{R},4~{S},5~{S},6~{R})-4-hydroxy-2-[(1~{R},2~{S},4~{S},5'~{R},6~{R},7~{S},8~{R},9~{S},12~{S},13~{S},16~{S},18~{S})-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosane-6,2'-tetrahydropyran]-16-yl]oxy-5-[(2~{S},3~{R},4~{S},5~{S})-3,4,5-trihydroxytetrahydropyran-2-yl]oxy-6-[[(2~{S},3~{S},4~{S},5~{S})-3,4,5-trihydroxytetrahydropyran-2-yl]oxymethyl]tetrahydropyran-3-yl]oxy-tetrahydropyran-3,4,5-triol
Synonyms
Synthetic Gene Cluster	n.a.
ChEMBL Identifier	n.a.
PubChem CID	n.a.
Chemical Classification	CHEMONTID:0000000 [Organic compounds]

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 150159 0 0 0 0 0 0 0 0999 V2000 13.0492 -0.0917 1.5949 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6069 0.3672 1.6913 C 0 0 2 0 0 0 0 0 0 0 0 0 10.6576 -0.7407 1.2326 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2721 -0.0932 1.3497 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1652 1.0205 0.2945 C 0 0 1 0 0 0 0 0 0 0 0 0 10.3764 1.5677 -0.0241 O 0 0 0 0 0 0 0 0 0 0 0 0 11.3360 1.6265 0.9321 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7048 0.3624 -0.8462 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4534 0.7795 -1.1578 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3664 -0.2361 -0.8993 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1804 0.6733 -0.8192 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9236 0.0807 -0.3454 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3987 -0.9765 -1.3297 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1574 -1.5585 -0.6595 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1168 -0.4356 -0.6805 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2382 -0.9442 -0.3675 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2648 0.1636 -0.5088 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5163 -0.2334 -0.1547 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5087 -0.1165 -1.1179 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.5888 0.6121 -0.7534 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3033 0.0896 0.2979 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.6149 0.1672 1.6405 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3412 1.4805 1.9469 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4474 2.2853 2.1021 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.4629 3.3449 1.1891 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6097 4.3770 1.5920 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2367 5.1931 2.7057 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.2681 5.6531 3.5894 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1444 4.2602 3.4838 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.2209 4.7298 4.7816 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5046 2.9039 3.4926 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.2341 3.0004 4.0052 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7475 -1.3040 -0.0252 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.1038 -1.5060 0.2301 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.3239 -2.5595 1.1323 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.1285 -3.5085 0.5612 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.2295 -4.6863 1.2581 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6930 -4.3968 2.6575 C 0 0 2 0 0 0 0 0 0 0 0 0 -9.7448 -5.2329 2.9782 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.1388 -2.9318 2.7329 C 0 0 2 0 0 0 0 0 0 0 0 0 -10.0835 -2.7407 1.7434 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.9127 -2.0995 2.4353 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.0332 -2.2998 3.5022 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4094 -1.6028 -1.4658 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.9268 -2.8340 -1.8647 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9275 -1.5184 -1.6166 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5537 -1.7080 -2.9305 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5337 -2.5487 -3.1930 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3909 -2.0267 -3.6899 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4121 -1.6357 -4.9827 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0655 -0.2550 -5.0808 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3187 0.6110 -4.3167 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0488 -2.5110 -5.9990 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5123 -1.7650 -7.1057 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1967 -3.2808 -5.4765 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.3495 -2.5004 -5.5500 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9191 -3.7337 -4.0598 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9148 -4.6958 -4.1142 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8530 1.3417 0.3436 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5540 1.8171 0.0119 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5658 0.7123 0.2014 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6122 0.3153 1.6478 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8962 1.1911 -0.3104 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3280 2.4343 0.3682 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7381 2.8607 0.0667 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6654 1.6880 0.1958 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6355 1.1996 1.5985 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0472 1.9511 -0.3328 C 0 0 1 0 0 0 0 0 0 0 0 0 8.1203 2.0255 0.7012 C 0 0 2 0 0 0 0 0 0 0 0 0 8.6433 3.4436 0.7186 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4631 -0.0480 0.5841 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6837 0.5475 2.2724 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0768 -1.1111 2.0565 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4074 0.4849 2.7922 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6819 -1.5287 2.0185 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8734 -1.1024 0.2291 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5513 -0.8938 1.1929 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1863 0.3045 2.3591 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2262 2.4379 1.6823 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2983 1.8854 0.3926 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3563 1.0723 -2.2412 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4540 -0.7735 0.0435 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2705 -0.9081 -1.7847 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9952 1.1832 -1.7806 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0054 -0.4792 0.6116 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1347 -0.5659 -2.3017 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1660 -1.7761 -1.3467 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7561 -2.3848 -1.2400 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3450 -1.7983 0.4078 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1202 -0.0636 -1.7281 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3467 -1.5079 0.5586 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4987 -1.6766 -1.1816 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2949 0.5326 -1.5591 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0168 0.3438 -1.9997 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2686 0.6946 0.3242 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3248 -0.1777 2.4556 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7175 -0.4362 1.7355 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3942 1.7350 1.9737 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4516 5.0348 0.7309 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6673 3.9282 1.9393 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8157 6.0438 2.3019 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3916 5.3167 4.5105 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1517 4.2414 3.0367 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0355 4.0015 5.4267 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1104 2.2628 4.1964 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8613 2.1118 4.1583 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1228 -2.0195 0.5774 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2981 -2.9555 1.3807 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8725 -5.4326 0.7463 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1981 -5.1501 1.2860 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8263 -4.4898 3.3403 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8805 -5.9227 2.2736 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5286 -2.7037 3.7483 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3556 -1.8137 1.6028 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2574 -1.0348 2.3876 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5729 -2.4745 4.3078 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8498 -0.8300 -2.1540 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9203 -2.7837 -1.8747 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4091 -2.2181 -0.9233 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2368 -2.9981 -2.1832 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3258 -1.5179 -5.3594 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0744 -0.3370 -4.6572 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1417 0.0588 -6.1465 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2148 1.4533 -4.8633 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3134 -3.2699 -6.4119 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0427 -2.0634 -7.9211 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4026 -4.2189 -6.0566 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1684 -3.0544 -5.3518 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8150 -4.2159 -3.6297 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1190 -4.3671 -4.6217 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5786 2.1540 0.3447 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8033 0.9646 1.3830 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5203 2.1794 -1.0381 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7652 2.6780 0.6852 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7365 -0.2946 1.9516 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5280 1.2421 2.2899 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5073 -0.2270 1.9600 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7214 1.4660 -1.3928 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1178 2.4133 1.4663 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6685 3.2743 -0.0127 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0405 3.6233 0.8137 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7960 3.3444 -0.9291 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2603 0.3363 1.8133 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5960 0.9598 1.8893 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8809 2.0946 2.2456 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9961 2.8890 -0.9602 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8152 1.7918 1.7290 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1684 3.7322 -0.2009 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1825 3.6816 1.6556 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7291 4.1038 0.7543 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 6 6 7 1 0 5 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 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 29 30 1 0 29 31 1 0 31 32 1 0 21 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 38 40 1 0 40 41 1 0 40 42 1 0 42 43 1 0 33 44 1 0 44 45 1 0 44 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 50 53 1 0 53 54 1 0 53 55 1 0 55 56 1 0 55 57 1 0 57 58 1 0 17 59 1 0 59 60 1 0 60 61 1 0 61 62 1 1 61 63 1 0 63 64 1 0 64 65 1 0 65 66 1 0 66 67 1 1 66 68 1 0 68 69 1 0 69 70 1 0 7 2 1 0 68 9 1 0 69 5 1 0 66 11 1 0 63 12 1 0 61 15 1 0 46 19 1 0 57 48 1 0 31 24 1 0 42 35 1 0 1 71 1 0 1 72 1 0 1 73 1 0 2 74 1 1 3 75 1 0 3 76 1 0 4 77 1 0 4 78 1 0 7 79 1 0 7 80 1 0 9 81 1 6 10 82 1 0 10 83 1 0 11 84 1 6 12 85 1 1 13 86 1 0 13 87 1 0 14 88 1 0 14 89 1 0 15 90 1 6 16 91 1 0 16 92 1 0 17 93 1 6 19 94 1 6 21 95 1 1 22 96 1 0 22 97 1 0 24 98 1 6 26 99 1 0 26100 1 0 27101 1 6 28102 1 0 29103 1 6 30104 1 0 31105 1 1 32106 1 0 33107 1 1 35108 1 1 37109 1 0 37110 1 0 38111 1 1 39112 1 0 40113 1 1 41114 1 0 42115 1 6 43116 1 0 44117 1 6 45118 1 0 46119 1 1 48120 1 1 50121 1 6 51122 1 0 51123 1 0 52124 1 0 53125 1 6 54126 1 0 55127 1 6 56128 1 0 57129 1 1 58130 1 0 59131 1 0 59132 1 0 60133 1 0 60134 1 0 62135 1 0 62136 1 0 62137 1 0 63138 1 6 64139 1 0 64140 1 0 65141 1 0 65142 1 0 67143 1 0 67144 1 0 67145 1 0 68146 1 6 69147 1 1 70148 1 0 70149 1 0 70150 1 0 M END

Standard InCHIKey	GLLQBFOUGGRCKY-GHDRCNCWSA-N
Standard InCHI	InChI=1S/C49H80O21/c1-20-7-12-49(64-16-20)21(2)32-29(70-49)14-26-24-6-5-22-13-23(8-10-47(22,3)25(24)9-11-48(26,32)4)65-46-42(69-45-39(59)36(56)35(55)30(15-50)66-45)40(60)41(68-44-38(58)34(54)28(52)18-62-44)31(67-46)19-63-43-37(57)33(53)27(51)17-61-43/h20-46,50-60H,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-/m1/s1
SMILES	C[C@@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O[C@@H]6O[C@H](CO[C@@H]7OC[C@H](O)[C@H](O)[C@@H]7O)[C@@H](O[C@@H]7OC[C@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C

Calculated Properties

Physi-Chem Properties

Molecular Weight:	1004.52	Volume:	955.09 ? Van der Waals volume.
Dense:	1.052	LogP:	1.721 ? The logarithm of the n-octanol/water distribution coefficients.
logD7.4:	2.366 ? The logarithm of the n-octanol/water distribution coefficient at pH=7.4.	LogS:	-3.7 ? The logarithm of aqueous solubility value.
Rotatable Bonds:	10.0	Rigid Bonds:	54.0
TPSA:	314.83 ? Topological Polar Surface Area.	H-Bond Acceptor:	21.0
H-Bond Donor:	11.0	Rings:	10.0
Heavy Atoms:	21.0

MedChem Properties

QED Drug-Likeness Score:	0.11	GASA:	1.0 ? GASA represents the probability of being difficult to synthesize, ranging from 0 to 1.
Synthetic Accessibility Score:	7.086	Fsp³:	1.0
MCE-18:	255.918 ? 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:	0.666	Fluc inhibitor:	0.0 ? The fluc inhibitor value is the probability of being fLuc inhibitors, within the range of 0 to 1.
Blue fluorescence:	0.021 ? 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:	0.341	Promiscuous compounds:	0.081

ADMET Properties (ADMETlab3.0)

ADMET: Absorption

Caco-2 Permeability:	-6.385	MDCK Permeability:	-5.132
Pgp-inhibitor:	0.0	Pgp-substrate:	0.954
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):	0.885
20% Bioavailability (F20%):	0.995	30% Bioavailability (F30%):	1.0
50% Bioavailability (F50%):	1.0

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.001	MRP1:	0.268
Plasma Protein Binding (PPB):	46.737%	Volume Distribution (VD):	-0.438
Fu:	40.004% ? The fraction unbound in plasms.	OATP1B1 inhibitor:	1.0
OATP1B3 inhibitor:	1.0	BCRP inhibitor:	0.089
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:	0.095
CYP3A4-inhibitor:	1.0	CYP3A4-substrate:	1.0
CYP2B6-substrate:	0.0	CYP2C8-inhibitor:	0.896
HLM stability:	0.771 ? 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):

0.217

Half-life (T1/2):

2.381

ADMET: Toxicity

hERG Blockers:	0.007	hERG Blockers (10um):	0.017
Human Hepatotoxicity (H-HT):	0.84	Drug-induced Liver Injury (DILI):	0.999
AMES Toxicity:	0.998	Rat Oral Acute Toxicity:	0.005
Maximum Recommended Daily Dose:	0.007	Skin Sensitization:	1.0
Carcinogencity:	0.233	Eye Corrosion:	0.0
Eye Irritation:	0.006	Respiratory Toxicity:	0.015
Drug-induced Neurotoxicity:	0.003	Ototoxicity:	0.998
Hematotoxicity:	0.884	Drug-induced Nephrotoxicity:	0.988
Genotoxicity:	0.074	RPMI-8226 Immunitoxicity:	0.538
A549 Cytotoxicity:	1.0	Hek293 Cytotoxicity:	0.996
BCF:	1.916 ? 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:	3.623 ? 48 hour Tetrahymena pyriformis IGC50. The unit of IGC50 is -log10[(mg/L)/(1000*MW)].
LC50DM:	4.822 ? 48 hour Daphnia magna LC50. The unit of LC50DM is -log10[(mg/L)/(1000*MW)].	LC50FM:	4.192 ? 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
NPO11694	Asparagus cochinchinensis	Species	Asparagaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[14987058]
NPO11694	Asparagus cochinchinensis	Species	Asparagaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO11694	Asparagus cochinchinensis	Species	Asparagaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO11694	Asparagus cochinchinensis	Species	Asparagaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO11694	Asparagus cochinchinensis	Species	Asparagaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO11694	Asparagus cochinchinensis	Species	Asparagaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO11694	Asparagus cochinchinensis	Species	Asparagaceae	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 NPC580530 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	27854
0.1-0.2	18845
0.2-0.3	2492
0.3-0.4	451
0.4-0.5	96
0.5-0.6	65
0.6-0.7	27
0.7-0.8	0
0.8-0.85	1
0.85-0.9	0
0.9-0.95	1
0.95-1	1

Similarity Score	Similarity Level	Natural Product ID
1.0	High Similarity	NPC128572
0.9333	High Similarity	NPC160426
0.8438	Intermediate Similarity	NPC475643
0.7857	Intermediate Similarity	NPC475351
0.7789	Intermediate Similarity	NPC211354
0.7789	Intermediate Similarity	NPC107188
0.7732	Intermediate Similarity	NPC6295
0.7549	Intermediate Similarity	NPC471464
0.7447	Intermediate Similarity	NPC297348
0.7447	Intermediate Similarity	NPC249204
0.7447	Intermediate Similarity	NPC48339
0.7447	Intermediate Similarity	NPC141769
0.7447	Intermediate Similarity	NPC477547
0.7423	Intermediate Similarity	NPC19400
0.7347	Intermediate Similarity	NPC264101
0.7263	Intermediate Similarity	NPC177834
0.7238	Intermediate Similarity	NPC97700
0.7238	Intermediate Similarity	NPC30856
0.7216	Intermediate Similarity	NPC250393
0.7143	Intermediate Similarity	NPC206003
0.7143	Intermediate Similarity	NPC473610
0.7113	Intermediate Similarity	NPC477451
0.7048	Intermediate Similarity	NPC51172
0.7048	Intermediate Similarity	NPC49032
0.7037	Intermediate Similarity	NPC475625
0.6931	Remote Similarity	NPC107962
0.6907	Remote Similarity	NPC325828
0.6786	Remote Similarity	NPC132080
0.6697	Remote Similarity	NPC475319
0.6667	Remote Similarity	NPC234352
0.6604	Remote Similarity	NPC473601
0.6604	Remote Similarity	NPC202898
0.6577	Remote Similarity	NPC475333
0.6577	Remote Similarity	NPC224098
0.6577	Remote Similarity	NPC116756
0.6577	Remote Similarity	NPC208383
0.6538	Remote Similarity	NPC485595
0.6518	Remote Similarity	NPC232037
0.6476	Remote Similarity	NPC195297
0.6381	Remote Similarity	NPC125324
0.625	Remote Similarity	NPC115165
0.6239	Remote Similarity	NPC232054
0.6218	Remote Similarity	NPC480556
0.6216	Remote Similarity	NPC480555
0.6216	Remote Similarity	NPC150372
0.6207	Remote Similarity	NPC233433
0.6186	Remote Similarity	NPC470866
0.6176	Remote Similarity	NPC294686
0.6161	Remote Similarity	NPC184617
0.6132	Remote Similarity	NPC215408
0.6126	Remote Similarity	NPC274200
0.6034	Remote Similarity	NPC108072
0.5946	Remote Similarity	NPC470433
0.5946	Remote Similarity	NPC46190
0.5946	Remote Similarity	NPC171073
0.5929	Remote Similarity	NPC151134
0.5905	Remote Similarity	NPC222731
0.5893	Remote Similarity	NPC92890
0.5882	Remote Similarity	NPC485594
0.5854	Remote Similarity	NPC220836
0.5812	Remote Similarity	NPC194207
0.5812	Remote Similarity	NPC22779
0.5798	Remote Similarity	NPC480553
0.5789	Remote Similarity	NPC481189
0.5763	Remote Similarity	NPC470864
0.5726	Remote Similarity	NPC473518
0.5714	Remote Similarity	NPC476112
0.5714	Remote Similarity	NPC83137
0.5714	Remote Similarity	NPC307534
0.5682	Remote Similarity	NPC329807
0.5678	Remote Similarity	NPC232611
0.5676	Remote Similarity	NPC113044
0.5676	Remote Similarity	NPC283829
0.5676	Remote Similarity	NPC161676
0.5641	Remote Similarity	NPC269297
0.5641	Remote Similarity	NPC222202
0.563	Remote Similarity	NPC480554
0.561	Remote Similarity	NPC94086
0.561	Remote Similarity	NPC473817
0.5566	Remote Similarity	NPC291203
0.5566	Remote Similarity	NPC217205
0.5565	Remote Similarity	NPC300557
0.5534	Remote Similarity	NPC24960
0.5524	Remote Similarity	NPC181845
0.5515	Remote Similarity	NPC329727
0.5505	Remote Similarity	NPC54619
0.5492	Remote Similarity	NPC31896
0.5478	Remote Similarity	NPC248746
0.5478	Remote Similarity	NPC477809
0.547	Remote Similarity	NPC98018
0.547	Remote Similarity	NPC284104
0.547	Remote Similarity	NPC103616
0.5463	Remote Similarity	NPC474399
0.5455	Remote Similarity	NPC330026
0.5437	Remote Similarity	NPC481418
0.5397	Remote Similarity	NPC224314
0.5391	Remote Similarity	NPC602423
0.531	Remote Similarity	NPC141433
0.5299	Remote Similarity	NPC42171
0.5273	Remote Similarity	NPC128123
0.5243	Remote Similarity	NPC277715
0.5234	Remote Similarity	NPC477808
0.521	Remote Similarity	NPC294129
0.5207	Remote Similarity	NPC32361
0.5207	Remote Similarity	NPC309278
0.5194	Remote Similarity	NPC210569
0.5161	Remote Similarity	NPC84111
0.5161	Remote Similarity	NPC287483
0.5161	Remote Similarity	NPC470865
0.5146	Remote Similarity	NPC88962
0.5145	Remote Similarity	NPC329820
0.5122	Remote Similarity	NPC249265
0.5088	Remote Similarity	NPC470432
0.5088	Remote Similarity	NPC230507
0.5043	Remote Similarity	NPC70204
0.5042	Remote Similarity	NPC6806
0.5037	Remote Similarity	NPC481190

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC580530 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.5 or Top200).

range	Tanimoto Coefficient
0-0.1	7857
0.1-0.2	1230
0.2-0.3	55
0.3-0.4	4
0.4-0.5	2
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
0.6907	Remote Similarity	NPD8171	Phase 2
0.5926	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