NPASS Compound

Natural Product: NPC581057

Natural Product ID	NPC581057
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~{R},5~{R},6~{S})-2-[[(2~{R},3~{R},4~{S},5~{R},6~{S})-6-[(2~{R},3~{R},4~{R},5~{R},6~{R})-4,5-dihydroxy-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-2-[[(2~{R},3~{R},4~{S},5~{R},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-3-yl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-yl]methoxy]-6-methyl-tetrahydropyran-3,4,5-triol
IUPAC Name	(2~{R},3~{R},4~{R},5~{R},6~{S})-2-[[(2~{R},3~{R},4~{S},5~{R},6~{S})-6-[(2~{R},3~{R},4~{R},5~{R},6~{R})-4,5-dihydroxy-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-2-[[(2~{R},3~{R},4~{S},5~{R},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-3-yl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-yl]methoxy]-6-methyl-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 157166 0 0 0 0 0 0 0 0999 V2000 14.0285 2.3162 -1.8375 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7445 1.9784 -1.1019 C 0 0 1 0 0 0 0 0 0 0 0 0 13.0843 1.0186 0.0015 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8099 0.7497 0.7754 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7489 1.7711 0.5497 C 0 0 1 0 0 0 0 0 0 0 0 0 11.3375 3.0334 0.5388 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1585 3.2536 -0.5377 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0685 1.6363 -0.6562 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8461 2.2932 -0.4828 C 0 0 1 0 0 0 0 0 0 0 0 0 7.7718 1.7199 -1.4041 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7396 1.1931 -0.4707 C 0 0 1 0 0 0 0 0 0 0 0 0 5.8643 0.1153 -1.0074 C 0 0 2 0 0 0 0 0 0 0 0 0 4.8706 0.7691 -1.9655 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8103 -0.1281 -2.4640 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6067 -1.4102 -1.7793 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1166 -1.6850 -1.6452 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4797 -0.8433 -0.5930 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1071 -1.0828 -0.5802 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6263 0.0373 -0.8741 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4789 0.4733 0.1014 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6171 -0.2687 0.2994 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3582 -1.5180 1.1104 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5069 -2.2583 1.3013 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2573 -3.4004 2.0377 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4882 -4.5721 1.3629 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7442 -5.0925 1.4290 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.1197 -5.5704 0.0223 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3877 -6.1195 -0.0191 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8094 -4.1386 1.8721 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.2483 -3.3013 0.8449 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4379 -3.3752 3.1179 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.8348 -2.0439 2.9707 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9505 -3.3832 3.3633 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6601 -4.5392 4.0810 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3262 -0.5978 -1.0049 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.4631 -1.3139 -0.7396 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6168 -0.6167 -1.0538 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.3622 -0.2514 0.0731 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.3629 0.6519 -0.2674 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.0450 1.2426 0.9312 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0312 2.1465 0.5545 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.6899 2.7274 1.6073 C 0 0 2 0 0 0 0 0 0 0 0 0 -11.0539 2.4794 1.4706 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.4140 2.8021 0.1657 C 0 0 1 0 0 0 0 0 0 0 0 0 -12.7645 2.1863 -0.1935 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4674 4.3045 0.0380 C 0 0 2 0 0 0 0 0 0 0 0 0 -11.7548 4.6600 -1.2811 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.1112 4.8632 0.3740 C 0 0 1 0 0 0 0 0 0 0 0 0 -10.2725 6.2286 0.6487 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.5400 4.2375 1.6278 C 0 0 1 0 0 0 0 0 0 0 0 0 -10.2894 4.7122 2.7038 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.3106 0.0924 -1.2924 C 0 0 2 0 0 0 0 0 0 0 0 0 -9.1624 -0.8760 -0.8204 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.6027 -0.4267 -2.5128 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.4825 -1.2481 -3.2442 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4519 -1.2827 -2.0945 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.6583 -1.4750 -3.2429 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3967 -1.1923 -2.0146 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7748 -2.3549 -1.6170 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2977 -0.1425 -2.2333 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8909 1.0620 -2.6009 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1261 -1.0981 0.7371 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2486 -2.0714 0.5774 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2729 -1.6271 -0.4780 C 0 0 1 0 0 0 0 0 0 0 0 0 5.2429 -2.8074 -0.5699 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0096 -0.4648 0.0822 C 0 0 1 0 0 0 0 0 0 0 0 0 5.7122 -0.7544 1.3502 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6757 0.3250 1.7849 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6078 0.6664 0.6686 C 0 0 1 0 0 0 0 0 0 0 0 0 8.4384 -0.4990 0.2474 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4241 1.9056 0.9397 C 0 0 1 0 0 0 0 0 0 0 0 0 9.7168 1.6800 1.6316 C 0 0 2 0 0 0 0 0 0 0 0 0 9.9360 2.8670 2.5816 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9202 3.2604 -2.4045 H 0 0 0 0 0 0 0 0 0 0 0 0 14.8578 2.4163 -1.1274 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2589 1.5342 -2.6149 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0724 1.5162 -1.8696 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8676 1.5042 0.6254 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5176 0.1016 -0.4298 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0855 0.7792 1.8507 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5085 -0.2919 0.5623 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7010 3.8183 -1.3555 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0362 3.8570 -0.1785 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9406 3.3823 -0.6031 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1669 0.9741 -2.1017 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3710 2.5621 -2.0292 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1168 2.0152 -0.0627 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4408 -0.6080 -1.5806 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4432 1.2901 -2.7804 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4319 1.6203 -1.3640 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9935 -0.2679 -3.5745 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8449 0.4651 -2.4641 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9471 -2.2276 -2.4886 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8943 -2.7554 -1.5672 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6763 -1.3530 -2.6315 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6403 0.2206 -0.8447 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1109 0.8725 -1.0421 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3275 0.3504 0.8847 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0022 -1.2509 2.1492 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5334 -2.1406 0.6950 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1500 -3.4013 2.2764 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8220 -6.0204 2.0662 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1232 -4.6354 -0.6084 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3303 -6.2461 -0.3363 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3817 -7.0929 -0.2686 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7056 -4.7709 2.1483 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8338 -3.7769 0.2150 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9561 -3.7624 4.0210 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8206 -1.9540 2.9372 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6153 -2.4939 3.9436 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4191 -4.6965 4.7085 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6157 0.4133 -1.4228 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2812 0.3776 -1.4787 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8360 1.5121 -0.7763 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2632 1.7167 1.5603 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5409 0.4800 1.5658 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3457 2.3862 2.6117 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6897 2.4391 -0.5831 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.0889 1.4626 0.5804 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.7468 1.7198 -1.2029 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.5500 2.9680 -0.2377 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.2232 4.7465 0.7211 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.3404 4.0154 -1.7425 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4310 4.7916 -0.4969 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3553 6.6216 0.6699 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5116 4.5743 1.7539 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6816 4.8373 3.4735 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9731 0.9271 -1.6744 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8825 -1.1535 0.0737 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2853 0.3940 -3.1905 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4792 -2.1778 -2.9217 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8244 -2.2746 -1.8099 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2487 -1.6810 -4.0316 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9342 -1.3139 -2.9674 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7234 -3.0559 -2.3151 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5456 -0.4967 -2.9450 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8191 1.7223 -1.8437 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3635 -1.5886 1.3769 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4846 -0.1958 1.2513 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8745 -3.0618 0.1955 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7468 -2.3081 1.5347 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7480 -3.5952 -1.2149 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4384 -3.2954 0.3806 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1734 -2.5654 -1.0758 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2262 0.3197 0.3174 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9289 -0.7783 2.1684 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2085 -1.7445 1.4207 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1138 1.2486 2.0446 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2384 -0.0304 2.6526 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8056 -1.3975 0.2043 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1984 -0.6980 1.0225 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8873 -0.3797 -0.7595 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7665 2.6579 1.3909 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7853 0.7924 2.2648 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6653 2.6136 3.3740 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3216 3.7411 2.0345 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9322 3.1504 2.9952 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 41 42 1 0 42 43 1 0 43 44 1 0 44 45 1 0 44 46 1 0 46 47 1 0 46 48 1 0 48 49 1 0 48 50 1 0 50 51 1 0 39 52 1 0 52 53 1 0 52 54 1 0 54 55 1 0 54 56 1 0 56 57 1 0 35 58 1 0 58 59 1 0 58 60 1 0 60 61 1 0 17 62 1 0 62 63 1 0 63 64 1 0 64 65 1 6 64 66 1 0 66 67 1 0 67 68 1 0 68 69 1 0 69 70 1 6 69 71 1 0 71 72 1 0 72 73 1 0 7 2 1 0 71 9 1 0 72 5 1 0 69 11 1 0 66 12 1 0 64 15 1 0 60 19 1 0 33 24 1 0 56 37 1 0 50 42 1 0 1 74 1 0 1 75 1 0 1 76 1 0 2 77 1 6 3 78 1 0 3 79 1 0 4 80 1 0 4 81 1 0 7 82 1 0 7 83 1 0 9 84 1 1 10 85 1 0 10 86 1 0 11 87 1 1 12 88 1 6 13 89 1 0 13 90 1 0 14 91 1 0 14 92 1 0 15 93 1 6 16 94 1 0 16 95 1 0 17 96 1 6 19 97 1 6 21 98 1 1 22 99 1 0 22100 1 0 24101 1 1 26102 1 1 27103 1 0 27104 1 0 28105 1 0 29106 1 1 30107 1 0 31108 1 1 32109 1 0 33110 1 1 34111 1 0 35112 1 6 37113 1 6 39114 1 6 40115 1 0 40116 1 0 42117 1 1 44118 1 6 45119 1 0 45120 1 0 45121 1 0 46122 1 1 47123 1 0 48124 1 6 49125 1 0 50126 1 1 51127 1 0 52128 1 6 53129 1 0 54130 1 6 55131 1 0 56132 1 1 57133 1 0 58134 1 6 59135 1 0 60136 1 6 61137 1 0 62138 1 0 62139 1 0 63140 1 0 63141 1 0 65142 1 0 65143 1 0 65144 1 0 66145 1 1 67146 1 0 67147 1 0 68148 1 0 68149 1 0 70150 1 0 70151 1 0 70152 1 0 71153 1 1 72154 1 1 73155 1 0 73156 1 0 73157 1 0 M END

Standard InCHIKey	SJWPDTJDCFSPLW-BFCHINECSA-N
Standard InCHI	InChI=1S/C51H84O22/c1-20-8-13-51(66-17-20)21(2)32-28(73-51)15-27-25-7-6-23-14-24(9-11-49(23,4)26(25)10-12-50(27,32)5)68-47-43(63)39(59)44(31(71-47)19-65-46-41(61)37(57)34(54)29(16-52)69-46)72-48-42(62)38(58)35(55)30(70-48)18-64-45-40(60)36(56)33(53)22(3)67-45/h20-48,52-63H,6-19H2,1-5H3/t20-,21-,22-,23+,24-,25+,26-,27-,28-,29+,30+,31+,32-,33-,34-,35-,36+,37-,38-,39+,40+,41+,42+,43+,44-,45+,46+,47+,48-,49-,50-,51+/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]7O[C@H](CO[C@@H]8O[C@@H](C)[C@H](O)[C@@H](O)[C@H]8O)[C@H](O)[C@H](O)[C@H]7O)[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:	1048.55	Volume:	998.472 ? Van der Waals volume.
Dense:	1.05	LogP:	1.513 ? The logarithm of the n-octanol/water distribution coefficients.
logD7.4:	2.111 ? The logarithm of the n-octanol/water distribution coefficient at pH=7.4.	LogS:	-3.375 ? 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:	0.101	GASA:	1.0 ? GASA represents the probability of being difficult to synthesize, ranging from 0 to 1.
Synthetic Accessibility Score:	7.159	Fsp³:	1.0
MCE-18:	261.333 ? 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:	0.663	Fluc inhibitor:	0.0 ? The fluc inhibitor value is the probability of being fLuc inhibitors, within the range of 0 to 1.
Blue fluorescence:	0.022 ? 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:	0.012

ADMET Properties (ADMETlab3.0)

ADMET: Absorption

Caco-2 Permeability:	-6.431	MDCK Permeability:	-5.068
Pgp-inhibitor:	0.0	Pgp-substrate:	0.99
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):	0.036
20% Bioavailability (F20%):	0.988	30% Bioavailability (F30%):	1.0
50% Bioavailability (F50%):	1.0

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.0	MRP1:	0.532
Plasma Protein Binding (PPB):	52.538%	Volume Distribution (VD):	-0.366
Fu:	33.512% ? The fraction unbound in plasms.	OATP1B1 inhibitor:	1.0
OATP1B3 inhibitor:	1.0	BCRP inhibitor:	0.002
BSEP inhibitor:	0.001

ADMET: Metabolism

CYP1A2-inhibitor:	0.0	CYP1A2-substrate:	0.0
CYP2C19-inhibitor:	0.001	CYP2C19-substrate:	0.0
CYP2C9-inhibitor:	0.0	CYP2C9-substrate:	0.0
CYP2D6-inhibitor:	0.0	CYP2D6-substrate:	0.0
CYP3A4-inhibitor:	0.47	CYP3A4-substrate:	1.0
CYP2B6-substrate:	0.0	CYP2C8-inhibitor:	0.63
HLM stability:	0.019 ? 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):

0.158

Half-life (T1/2):

2.403

ADMET: Toxicity

hERG Blockers:	0.007	hERG Blockers (10um):	0.019
Human Hepatotoxicity (H-HT):	0.498	Drug-induced Liver Injury (DILI):	0.965
AMES Toxicity:	0.995	Rat Oral Acute Toxicity:	0.003
Maximum Recommended Daily Dose:	0.004	Skin Sensitization:	1.0
Carcinogencity:	0.053	Eye Corrosion:	0.0
Eye Irritation:	0.0	Respiratory Toxicity:	0.0
Drug-induced Neurotoxicity:	0.001	Ototoxicity:	0.999
Hematotoxicity:	0.778	Drug-induced Nephrotoxicity:	0.917
Genotoxicity:	0.002	RPMI-8226 Immunitoxicity:	0.527
A549 Cytotoxicity:	0.999	Hek293 Cytotoxicity:	0.984
BCF:	1.825 ? 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:	3.471 ? 48 hour Tetrahymena pyriformis IGC50. The unit of IGC50 is -log10[(mg/L)/(1000*MW)].
LC50DM:	4.551 ? 48 hour Daphnia magna LC50. The unit of LC50DM is -log10[(mg/L)/(1000*MW)].	LC50FM:	3.923 ? 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 NPC581057 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	27115
0.1-0.2	19320
0.2-0.3	2684
0.3-0.4	477
0.4-0.5	137
0.5-0.6	73
0.6-0.7	29
0.7-0.8	1
0.8-0.85	0
0.85-0.9	0
0.9-0.95	1
0.95-1	0

Similarity Score	Similarity Level	Natural Product ID
0.9186	High Similarity	NPC107188
0.7778	Intermediate Similarity	NPC325828
0.7708	Intermediate Similarity	NPC160426
0.7553	Intermediate Similarity	NPC211354
0.7391	Intermediate Similarity	NPC177834
0.7255	Intermediate Similarity	NPC128572
0.7234	Intermediate Similarity	NPC477451
0.7216	Intermediate Similarity	NPC107962
0.7158	Intermediate Similarity	NPC250393
0.7143	Intermediate Similarity	NPC6295
0.7129	Intermediate Similarity	NPC475643
0.7128	Intermediate Similarity	NPC234352
0.7021	Intermediate Similarity	NPC297348
0.7021	Intermediate Similarity	NPC249204
0.7021	Intermediate Similarity	NPC48339
0.7021	Intermediate Similarity	NPC141769
0.7021	Intermediate Similarity	NPC477547
0.6907	Remote Similarity	NPC206003
0.6907	Remote Similarity	NPC473610
0.6857	Remote Similarity	NPC97700
0.6857	Remote Similarity	NPC30856
0.6837	Remote Similarity	NPC19400
0.6809	Remote Similarity	NPC485594
0.6789	Remote Similarity	NPC83137
0.6765	Remote Similarity	NPC475351
0.6699	Remote Similarity	NPC202898
0.6698	Remote Similarity	NPC184617
0.66	Remote Similarity	NPC264101
0.6577	Remote Similarity	NPC132080
0.6396	Remote Similarity	NPC470864
0.6364	Remote Similarity	NPC475625
0.6364	Remote Similarity	NPC116756
0.6306	Remote Similarity	NPC232037
0.6214	Remote Similarity	NPC215408
0.6154	Remote Similarity	NPC125324
0.6154	Remote Similarity	NPC470432
0.6154	Remote Similarity	NPC230507
0.6154	Remote Similarity	NPC485595
0.6139	Remote Similarity	NPC222731
0.6121	Remote Similarity	NPC470866
0.6111	Remote Similarity	NPC92890
0.6095	Remote Similarity	NPC195297
0.6055	Remote Similarity	NPC471464
0.6055	Remote Similarity	NPC51172
0.6055	Remote Similarity	NPC6806
0.6055	Remote Similarity	NPC49032
0.5969	Remote Similarity	NPC481189
0.5941	Remote Similarity	NPC294686
0.5923	Remote Similarity	NPC329727
0.59	Remote Similarity	NPC181845
0.5862	Remote Similarity	NPC233433
0.5859	Remote Similarity	NPC329807
0.578	Remote Similarity	NPC473601
0.5766	Remote Similarity	NPC300557
0.5758	Remote Similarity	NPC24960
0.5752	Remote Similarity	NPC115165
0.5752	Remote Similarity	NPC475319
0.5741	Remote Similarity	NPC113044
0.5741	Remote Similarity	NPC283829
0.5741	Remote Similarity	NPC14704
0.5741	Remote Similarity	NPC161676
0.5714	Remote Similarity	NPC480555
0.5714	Remote Similarity	NPC150372
0.5676	Remote Similarity	NPC477809
0.5669	Remote Similarity	NPC481190
0.5657	Remote Similarity	NPC473774
0.5657	Remote Similarity	NPC481419
0.5657	Remote Similarity	NPC481417
0.5656	Remote Similarity	NPC220836
0.5641	Remote Similarity	NPC476112
0.5641	Remote Similarity	NPC307534
0.5586	Remote Similarity	NPC602423
0.5517	Remote Similarity	NPC309278
0.5472	Remote Similarity	NPC121453
0.547	Remote Similarity	NPC194207
0.547	Remote Similarity	NPC22779
0.5462	Remote Similarity	NPC480553
0.5455	Remote Similarity	NPC277715
0.5446	Remote Similarity	NPC470433
0.5446	Remote Similarity	NPC46190
0.5446	Remote Similarity	NPC171073
0.5431	Remote Similarity	NPC269297
0.5431	Remote Similarity	NPC222202
0.541	Remote Similarity	NPC94086
0.541	Remote Similarity	NPC473817
0.5385	Remote Similarity	NPC475333
0.5385	Remote Similarity	NPC473518
0.5385	Remote Similarity	NPC224098
0.5385	Remote Similarity	NPC208383
0.5378	Remote Similarity	NPC470862
0.5364	Remote Similarity	NPC141433
0.5354	Remote Similarity	NPC144790
0.5354	Remote Similarity	NPC149400
0.5347	Remote Similarity	NPC481420
0.5347	Remote Similarity	NPC481421
0.5339	Remote Similarity	NPC232611
0.5299	Remote Similarity	NPC329820
0.5294	Remote Similarity	NPC172838
0.5294	Remote Similarity	NPC480554
0.5278	Remote Similarity	NPC54619
0.5267	Remote Similarity	NPC330026
0.5246	Remote Similarity	NPC232054
0.5242	Remote Similarity	NPC480556
0.5207	Remote Similarity	NPC477811
0.5189	Remote Similarity	NPC291203
0.5189	Remote Similarity	NPC217205
0.5172	Remote Similarity	NPC151134
0.5167	Remote Similarity	NPC108072
0.5138	Remote Similarity	NPC306131
0.5138	Remote Similarity	NPC200802
0.5126	Remote Similarity	NPC32361
0.5094	Remote Similarity	NPC137004
0.5093	Remote Similarity	NPC474399
0.5089	Remote Similarity	NPC70204
0.5079	Remote Similarity	NPC224314
0.5047	Remote Similarity	NPC131693
0.5047	Remote Similarity	NPC475436
0.5042	Remote Similarity	NPC470863
0.5041	Remote Similarity	NPC31896

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC581057 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.5 or Top200).

range	Tanimoto Coefficient
0-0.1	7752
0.1-0.2	1313
0.2-0.3	72
0.3-0.4	7
0.4-0.5	4
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
0.7778	Intermediate Similarity	NPD8171	Phase 2
0.6634	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