NPASS Compound

Natural Product: NPC513822

Natural Product ID	NPC513822
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~{R})-2-(hydroxymethyl)-6-[[(2~{R},3~{R},4~{S},5~{R},6~{R})-4-hydroxy-6-[(1~{R},2~{S},4~{S},5'~{S},6~{R},7~{S},8~{R},9~{S},12~{S},13~{S},16~{S},18~{R})-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~{R},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-3-[(2~{S},3~{R},4~{S},5~{S})-3,4,5-trihydroxytetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]methoxy]tetrahydropyran-3,4,5-triol
IUPAC Name	(2~{R},3~{R},4~{S},5~{R},6~{R})-2-(hydroxymethyl)-6-[[(2~{R},3~{R},4~{S},5~{R},6~{R})-4-hydroxy-6-[(1~{R},2~{S},4~{S},5'~{S},6~{R},7~{S},8~{R},9~{S},12~{S},13~{S},16~{S},18~{R})-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~{R},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-3-[(2~{S},3~{R},4~{S},5~{S})-3,4,5-trihydroxytetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]methoxy]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 154163 0 0 0 0 0 0 0 0999 V2000 12.8241 -2.2005 -2.6823 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4941 -1.4932 -2.4381 C 0 0 1 0 0 0 0 0 0 0 0 0 10.6408 -2.4035 -1.5985 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2718 -1.6043 -0.3432 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6843 -0.2939 -0.8214 C 0 0 1 0 0 0 0 0 0 0 0 0 10.6654 0.4968 -1.3665 O 0 0 0 0 0 0 0 0 0 0 0 0 11.7968 -0.1913 -1.7477 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6935 -0.4890 -1.7873 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8063 0.5542 -1.6919 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3633 0.1449 -2.0236 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5772 0.7416 -0.9115 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2259 0.1504 -0.6691 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2985 0.6364 -1.8053 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9354 -0.0104 -1.6253 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8092 -0.6821 -0.3001 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3787 -1.0825 -0.0769 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5093 0.0770 0.1552 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4761 -0.3625 1.1082 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7718 -0.3328 0.6081 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4993 0.6879 1.2561 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5930 0.9941 0.4809 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.5777 1.8771 1.2689 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9347 3.0469 1.6375 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7677 3.8781 2.3698 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.9626 5.1194 1.7651 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7009 5.9182 2.6384 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.2344 7.1163 1.8479 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1235 7.7947 1.3526 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7755 6.4251 3.7426 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.2648 7.6738 3.3882 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6200 5.4870 3.8882 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.6961 5.7042 2.8506 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1232 4.0626 3.7412 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.0059 3.7584 4.7661 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3656 -0.2669 0.0600 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.6999 0.0519 0.0978 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.3659 -0.1045 -1.1289 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.7947 1.1105 -1.6256 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.6647 1.0381 -2.6696 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8836 0.1918 -2.4009 C 0 0 2 0 0 0 0 0 0 0 0 0 -10.6733 0.6862 -1.3916 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.3893 -1.2138 -2.1415 C 0 0 2 0 0 0 0 0 0 0 0 0 -10.4567 -2.0708 -1.8877 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.4271 -1.1454 -0.9973 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.9424 -2.4037 -0.7351 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9813 -1.3631 1.0012 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.1135 -0.9946 2.3378 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4780 -1.6391 0.8016 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2644 -2.4728 -0.2631 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6528 -3.6715 0.0915 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4356 -3.8015 -0.4752 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3738 -4.3552 -1.7200 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1026 -3.4501 -2.7105 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0499 -4.0053 -3.9989 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9405 -5.7462 -1.7149 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8127 -5.8364 -2.8050 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6181 -6.0310 -0.4218 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3609 -7.2202 -0.5164 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5622 -4.8752 -0.0505 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.1075 -5.1833 1.1767 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2058 1.2638 0.7019 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3731 0.9596 1.5705 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3396 0.0351 0.8856 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6472 -1.0659 1.9328 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6415 0.6882 0.5808 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5813 0.6526 1.7597 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9262 1.2623 1.4278 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4963 0.4739 0.2688 C 0 0 1 0 0 0 0 0 0 0 0 0 6.5782 -0.9690 0.6447 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7912 1.0232 -0.2509 C 0 0 1 0 0 0 0 0 0 0 0 0 9.0016 0.3661 0.3498 C 0 0 2 0 0 0 0 0 0 0 0 0 9.9092 1.4500 0.9018 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4171 -2.2523 -1.7477 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6635 -3.2494 -3.0219 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3785 -1.7072 -3.5245 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0425 -1.2808 -3.4223 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6787 -2.5531 -2.1482 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1487 -3.3554 -1.3463 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5782 -2.1741 0.3087 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2242 -1.3710 0.1847 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5407 -0.2943 -0.9303 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3101 0.4544 -2.5204 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1154 1.3575 -2.3883 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2571 -0.9614 -2.0081 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0674 0.4783 -3.0258 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5487 1.8422 -1.0568 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2541 -0.9308 -0.7853 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1590 1.7272 -1.6843 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7356 0.4534 -2.7923 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9250 -0.8340 -2.4150 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0913 0.6285 -1.9178 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3780 -1.6767 -0.4215 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0014 -1.6005 -1.0283 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2866 -1.8780 0.7061 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0553 0.3219 -0.7967 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7271 -0.0182 -0.4446 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3670 1.5520 -0.4478 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8918 1.3651 2.1944 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4610 2.0203 0.6499 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7896 3.4538 2.5217 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5719 5.4076 3.0737 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8426 6.7568 1.0120 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8319 7.7748 2.5014 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0748 7.6786 0.3762 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3349 6.5031 4.6978 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8919 8.3956 3.6440 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1219 5.5669 4.8600 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8780 6.5464 2.3946 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2194 3.4096 3.8582 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0715 2.7619 4.8300 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0799 -0.5882 -0.9634 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6036 -0.4729 -1.8460 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1317 0.5460 -3.5358 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0019 2.0112 -3.0580 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4843 0.1646 -3.3314 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5891 1.6569 -1.2448 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9173 -1.5737 -3.0830 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.2513 -1.6798 -2.3225 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0473 -0.8616 -0.0923 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8236 -2.9593 -1.5219 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5839 -2.2517 0.8273 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9562 -1.3479 2.6740 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0800 -2.0874 1.7677 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4818 -3.5766 1.2098 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2766 -4.3915 -2.0081 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1487 -3.3711 -2.3757 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6463 -2.4575 -2.6840 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9644 -4.0176 -4.3471 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1643 -6.5276 -1.8724 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2935 -6.7030 -2.7218 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8787 -6.1719 0.3679 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6501 -7.5197 0.3751 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2894 -4.8033 -0.8571 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3493 -5.2021 1.8453 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5586 1.8865 1.2635 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5211 1.9257 -0.1213 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9844 0.4594 2.4781 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8570 1.8899 1.9362 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4082 -1.7610 1.5560 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8789 -0.5970 2.9061 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7389 -1.6868 2.1169 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4362 1.7856 0.4064 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7398 -0.3654 2.1768 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1325 1.2642 2.5637 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5512 1.2074 2.3238 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7462 2.2945 1.0662 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5956 -1.4349 0.6453 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9584 -1.0274 1.6873 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2197 -1.5413 -0.0559 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7843 2.1118 -0.1444 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7921 -0.3180 1.1785 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9677 1.2339 0.7126 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7852 1.5313 2.0128 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6827 2.4414 0.4879 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 26 29 1 0 29 30 1 0 29 31 1 0 31 32 1 0 31 33 1 0 33 34 1 0 21 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 38 39 1 0 39 40 1 0 40 41 1 0 40 42 1 0 42 43 1 0 42 44 1 0 44 45 1 0 35 46 1 0 46 47 1 0 46 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 55 56 1 0 55 57 1 0 57 58 1 0 57 59 1 0 59 60 1 0 17 61 1 0 61 62 1 0 62 63 1 0 63 64 1 1 63 65 1 0 65 66 1 0 66 67 1 0 67 68 1 0 68 69 1 1 68 70 1 0 70 71 1 0 71 72 1 0 7 2 1 0 70 9 1 0 71 5 1 0 68 11 1 0 65 12 1 0 63 15 1 0 48 19 1 0 59 50 1 0 33 24 1 0 44 37 1 0 1 73 1 0 1 74 1 0 1 75 1 0 2 76 1 6 3 77 1 0 3 78 1 0 4 79 1 0 4 80 1 0 7 81 1 0 7 82 1 0 9 83 1 6 10 84 1 0 10 85 1 0 11 86 1 6 12 87 1 1 13 88 1 0 13 89 1 0 14 90 1 0 14 91 1 0 15 92 1 6 16 93 1 0 16 94 1 0 17 95 1 6 19 96 1 6 21 97 1 6 22 98 1 0 22 99 1 0 24100 1 1 26101 1 1 27102 1 0 27103 1 0 28104 1 0 29105 1 1 30106 1 0 31107 1 1 32108 1 0 33109 1 6 34110 1 0 35111 1 6 37112 1 6 39113 1 0 39114 1 0 40115 1 6 41116 1 0 42117 1 6 43118 1 0 44119 1 1 45120 1 0 46121 1 6 47122 1 0 48123 1 1 50124 1 1 52125 1 6 53126 1 0 53127 1 0 54128 1 0 55129 1 6 56130 1 0 57131 1 1 58132 1 0 59133 1 6 60134 1 0 61135 1 0 61136 1 0 62137 1 0 62138 1 0 64139 1 0 64140 1 0 64141 1 0 65142 1 6 66143 1 0 66144 1 0 67145 1 0 67146 1 0 69147 1 0 69148 1 0 69149 1 0 70150 1 6 71151 1 1 72152 1 0 72153 1 0 72154 1 0 M END

Standard InCHIKey	VKNRADZYHBOXMI-UCJQBEBNSA-N
Standard InCHI	InChI=1S/C50H82O22/c1-20-7-12-50(65-17-20)21(2)32-28(72-50)14-26-24-6-5-22-13-23(8-10-48(22,3)25(24)9-11-49(26,32)4)66-47-43(71-46-40(61)37(58)35(56)30(16-52)68-46)41(62)42(70-45-38(59)33(54)27(53)18-63-45)31(69-47)19-64-44-39(60)36(57)34(55)29(15-51)67-44/h20-47,51-62H,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+/m0/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]7O[C@H](CO)[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:	1034.53	Volume:	981.176 ? Van der Waals volume.
Dense:	1.054	LogP:	1.3 ? The logarithm of the n-octanol/water distribution coefficients.
logD7.4:	1.957 ? The logarithm of the n-octanol/water distribution coefficient at pH=7.4.	LogS:	-3.382 ? The logarithm of aqueous solubility value.
Rotatable Bonds:	11.0	Rigid Bonds:	54.0
TPSA:	335.06 ? Topological Polar Surface Area.	H-Bond Acceptor:	22.0
H-Bond Donor:	12.0	Rings:	10.0
Heavy Atoms:	22.0

MedChem Properties

QED Drug-Likeness Score:	0.097	GASA:	1.0 ? GASA represents the probability of being difficult to synthesize, ranging from 0 to 1.
Synthetic Accessibility Score:	7.128	Fsp³:	1.0
MCE-18:	258.62 ? 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:	0.667	Fluc inhibitor:	0.0 ? The fluc inhibitor value is the probability of being fLuc inhibitors, within the range of 0 to 1.
Blue fluorescence:	0.017 ? 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:	0.371	Promiscuous compounds:	0.051

ADMET Properties (ADMETlab3.0)

ADMET: Absorption

Caco-2 Permeability:	-6.487	MDCK Permeability:	-5.093
Pgp-inhibitor:	0.0	Pgp-substrate:	0.921
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):	0.319
20% Bioavailability (F20%):	0.994	30% Bioavailability (F30%):	1.0
50% Bioavailability (F50%):	1.0

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.0	MRP1:	0.483
Plasma Protein Binding (PPB):	50.847%	Volume Distribution (VD):	-0.409
Fu:	36.934% ? The fraction unbound in plasms.	OATP1B1 inhibitor:	1.0
OATP1B3 inhibitor:	1.0	BCRP inhibitor:	0.002
BSEP inhibitor:	0.0

ADMET: Metabolism

CYP1A2-inhibitor:	0.0	CYP1A2-substrate:	0.0
CYP2C19-inhibitor:	0.003	CYP2C19-substrate:	0.0
CYP2C9-inhibitor:	0.0	CYP2C9-substrate:	0.0
CYP2D6-inhibitor:	0.0	CYP2D6-substrate:	0.0
CYP3A4-inhibitor:	0.443	CYP3A4-substrate:	1.0
CYP2B6-substrate:	0.0	CYP2C8-inhibitor:	0.919
HLM stability:	0.187 ? 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):

0.213

Half-life (T1/2):

2.254

ADMET: Toxicity

hERG Blockers:	0.003	hERG Blockers (10um):	0.007
Human Hepatotoxicity (H-HT):	0.818	Drug-induced Liver Injury (DILI):	0.995
AMES Toxicity:	0.999	Rat Oral Acute Toxicity:	0.004
Maximum Recommended Daily Dose:	0.003	Skin Sensitization:	1.0
Carcinogencity:	0.249	Eye Corrosion:	0.0
Eye Irritation:	0.001	Respiratory Toxicity:	0.002
Drug-induced Neurotoxicity:	0.003	Ototoxicity:	0.999
Hematotoxicity:	0.93	Drug-induced Nephrotoxicity:	0.976
Genotoxicity:	0.006	RPMI-8226 Immunitoxicity:	0.549
A549 Cytotoxicity:	1.0	Hek293 Cytotoxicity:	0.991
BCF:	1.651 ? 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:	3.423 ? 48 hour Tetrahymena pyriformis IGC50. The unit of IGC50 is -log10[(mg/L)/(1000*MW)].
LC50DM:	4.537 ? 48 hour Daphnia magna LC50. The unit of LC50DM is -log10[(mg/L)/(1000*MW)].	LC50FM:	3.861 ? 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
NPO17292	Asparagus racemosus	Species	Asparagaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO17292	Asparagus racemosus	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 NPC513822 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	27770
0.1-0.2	18956
0.2-0.3	2442
0.3-0.4	470
0.4-0.5	96
0.5-0.6	66
0.6-0.7	29
0.7-0.8	0
0.8-0.85	0
0.85-0.9	1
0.9-0.95	1
0.95-1	1

Similarity Score	Similarity Level	Natural Product ID
0.9889	High Similarity	NPC128572
0.9438	High Similarity	NPC160426
0.8526	High Similarity	NPC475643
0.7938	Intermediate Similarity	NPC475351
0.7872	Intermediate Similarity	NPC211354
0.7872	Intermediate Similarity	NPC107188
0.7812	Intermediate Similarity	NPC6295
0.7624	Intermediate Similarity	NPC471464
0.7527	Intermediate Similarity	NPC297348
0.7527	Intermediate Similarity	NPC249204
0.7527	Intermediate Similarity	NPC48339
0.7527	Intermediate Similarity	NPC141769
0.7527	Intermediate Similarity	NPC477547
0.75	Intermediate Similarity	NPC19400
0.7308	Intermediate Similarity	NPC97700
0.7308	Intermediate Similarity	NPC30856
0.7292	Intermediate Similarity	NPC250393
0.7245	Intermediate Similarity	NPC264101
0.7216	Intermediate Similarity	NPC206003
0.7216	Intermediate Similarity	NPC473610
0.7188	Intermediate Similarity	NPC477451
0.7158	Intermediate Similarity	NPC177834
0.7115	Intermediate Similarity	NPC51172
0.7115	Intermediate Similarity	NPC49032
0.7103	Intermediate Similarity	NPC475625
0.7	Intermediate Similarity	NPC107962
0.6979	Remote Similarity	NPC325828
0.6847	Remote Similarity	NPC132080
0.6759	Remote Similarity	NPC475319
0.6735	Remote Similarity	NPC234352
0.6667	Remote Similarity	NPC473601
0.6636	Remote Similarity	NPC475333
0.6636	Remote Similarity	NPC224098
0.6636	Remote Similarity	NPC116756
0.6636	Remote Similarity	NPC208383
0.6602	Remote Similarity	NPC485595
0.6577	Remote Similarity	NPC232037
0.6538	Remote Similarity	NPC195297
0.6509	Remote Similarity	NPC202898
0.6442	Remote Similarity	NPC125324
0.6306	Remote Similarity	NPC115165
0.6293	Remote Similarity	NPC232054
0.6273	Remote Similarity	NPC480555
0.6273	Remote Similarity	NPC150372
0.6271	Remote Similarity	NPC480556
0.6261	Remote Similarity	NPC233433
0.6239	Remote Similarity	NPC470866
0.6238	Remote Similarity	NPC294686
0.6216	Remote Similarity	NPC184617
0.6182	Remote Similarity	NPC274200
0.6087	Remote Similarity	NPC108072
0.6038	Remote Similarity	NPC215408
0.6	Remote Similarity	NPC470433
0.6	Remote Similarity	NPC46190
0.6	Remote Similarity	NPC171073
0.5982	Remote Similarity	NPC151134
0.5962	Remote Similarity	NPC222731
0.5946	Remote Similarity	NPC92890
0.5941	Remote Similarity	NPC485594
0.5902	Remote Similarity	NPC220836
0.5862	Remote Similarity	NPC194207
0.5862	Remote Similarity	NPC22779
0.5847	Remote Similarity	NPC480553
0.5833	Remote Similarity	NPC481189
0.5812	Remote Similarity	NPC470864
0.5776	Remote Similarity	NPC473518
0.5763	Remote Similarity	NPC476112
0.5763	Remote Similarity	NPC83137
0.5763	Remote Similarity	NPC307534
0.5727	Remote Similarity	NPC113044
0.5727	Remote Similarity	NPC283829
0.5727	Remote Similarity	NPC161676
0.5726	Remote Similarity	NPC232611
0.5725	Remote Similarity	NPC329807
0.569	Remote Similarity	NPC269297
0.569	Remote Similarity	NPC222202
0.5678	Remote Similarity	NPC480554
0.5656	Remote Similarity	NPC94086
0.5656	Remote Similarity	NPC473817
0.5619	Remote Similarity	NPC291203
0.5619	Remote Similarity	NPC217205
0.5614	Remote Similarity	NPC300557
0.5588	Remote Similarity	NPC24960
0.5577	Remote Similarity	NPC181845
0.5556	Remote Similarity	NPC329727
0.5556	Remote Similarity	NPC54619
0.5537	Remote Similarity	NPC31896
0.5526	Remote Similarity	NPC248746
0.5526	Remote Similarity	NPC477809
0.5517	Remote Similarity	NPC98018
0.5517	Remote Similarity	NPC284104
0.5517	Remote Similarity	NPC103616
0.5514	Remote Similarity	NPC474399
0.5496	Remote Similarity	NPC330026
0.549	Remote Similarity	NPC481418
0.544	Remote Similarity	NPC224314
0.5439	Remote Similarity	NPC602423
0.5357	Remote Similarity	NPC141433
0.5345	Remote Similarity	NPC42171
0.5321	Remote Similarity	NPC128123
0.5294	Remote Similarity	NPC277715
0.5276	Remote Similarity	NPC477808
0.5254	Remote Similarity	NPC294129
0.525	Remote Similarity	NPC32361
0.525	Remote Similarity	NPC309278
0.5234	Remote Similarity	NPC210569
0.5203	Remote Similarity	NPC84111
0.5203	Remote Similarity	NPC287483
0.5203	Remote Similarity	NPC470865
0.5196	Remote Similarity	NPC88962
0.5182	Remote Similarity	NPC329820
0.5164	Remote Similarity	NPC249265
0.5133	Remote Similarity	NPC470432
0.5133	Remote Similarity	NPC230507
0.5088	Remote Similarity	NPC70204
0.5085	Remote Similarity	NPC6806
0.5075	Remote Similarity	NPC481190
0.5048	Remote Similarity	NPC473774
0.5048	Remote Similarity	NPC481419
0.5048	Remote Similarity	NPC481417
0.5043	Remote Similarity	NPC14704

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC513822 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.5 or Top200).

range	Tanimoto Coefficient
0-0.1	7833
0.1-0.2	1248
0.2-0.3	61
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
0.6979	Remote Similarity	NPD8171	Phase 2
0.5981	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