NPASS Compound

Natural Product: NPC524811

Natural Product ID	NPC524811
Common Name ? The InCHIKey will be temporarily assigned as the "Common Name" if no IUPAC name or alternative short name is available.	(2~{S},3~{R},4~{S},5~{S},6~{R})-2-[(2~{S},3~{S},4~{S},5~{R},6~{S})-2-[(2~{S},3~{R},4~{S},5~{R},6~{S})-4,5-dihydroxy-2-(hydroxymethyl)-6-[(1~{R},2~{S},4~{S},5'~{S},6~{S},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'-piperidine]-16-yl]oxy-tetrahydropyran-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-[(2~{R},3~{R},4~{R},5~{S})-3,4,5-trihydroxytetrahydropyran-2-yl]oxy-tetrahydropyran-3-yl]oxy-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol
IUPAC Name	(2~{S},3~{R},4~{S},5~{S},6~{R})-2-[(2~{S},3~{S},4~{S},5~{R},6~{S})-2-[(2~{S},3~{R},4~{S},5~{R},6~{S})-4,5-dihydroxy-2-(hydroxymethyl)-6-[(1~{R},2~{S},4~{S},5'~{S},6~{S},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'-piperidine]-16-yl]oxy-tetrahydropyran-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-[(2~{R},3~{R},4~{R},5~{S})-3,4,5-trihydroxytetrahydropyran-2-yl]oxy-tetrahydropyran-3-yl]oxy-6-(hydroxymethyl)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] [CHEMONTID:0000012] Lipids and lipid-like molecules [CHEMONTID:0000258] Steroids and steroid derivatives [CHEMONTID:0001013] Steroidal glycosides [CHEMONTID:0002364] Steroidal saponins

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

Chemical Representations

RDKit 3D 155164 0 0 0 0 0 0 0 0999 V2000 13.8292 1.2710 0.0587 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2772 -0.0041 -0.5934 C 0 0 1 0 0 0 0 0 0 0 0 0 12.8312 -0.9007 0.5110 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7115 -1.8250 0.1614 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6708 -1.0389 -0.5984 C 0 0 2 0 0 0 0 0 0 0 0 0 11.2800 -0.6738 -1.8702 N 0 0 0 0 0 0 0 0 0 0 0 0 12.2083 0.4223 -1.5454 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3157 0.1424 0.0235 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3348 -0.1153 0.9426 C 0 0 1 0 0 0 0 0 0 0 0 0 8.2499 0.9747 0.9759 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0530 0.1520 1.2490 C 0 0 1 0 0 0 0 0 0 0 0 0 5.7277 0.8268 1.1918 C 0 0 2 0 0 0 0 0 0 0 0 0 5.7030 1.8707 2.3142 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3162 2.4774 2.2875 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3602 1.3624 2.7308 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0296 1.9406 3.0848 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0424 0.8608 3.3530 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1403 0.7115 2.3319 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2008 0.7698 2.7264 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8411 1.8889 2.2691 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2177 1.8161 0.9399 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0656 1.8322 -0.0203 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6099 1.7516 -1.3186 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1194 0.6368 0.6675 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.4150 1.1648 0.4663 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7832 0.9820 -0.8495 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.6909 2.2329 -1.5405 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4274 3.1962 -0.8482 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.6196 4.3927 -1.7534 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3438 4.8598 -2.0749 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8012 2.6081 -0.5068 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.7977 3.5548 -0.5398 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0456 1.5300 -1.5174 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.3353 1.1235 -1.6820 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.6825 1.1511 -3.0254 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.0880 -0.1559 -3.3447 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.4747 -0.2466 -3.4240 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0979 0.3945 -2.1782 C 0 0 2 0 0 0 0 0 0 0 0 0 -12.4714 0.1735 -2.2656 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.8861 1.9029 -2.2724 C 0 0 1 0 0 0 0 0 0 0 0 0 -10.6332 2.4937 -1.0630 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.7844 2.1346 -3.2561 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.2860 3.4269 -3.1506 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1186 0.3595 -1.0883 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.6801 -0.3249 -0.0476 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9553 -1.6598 -0.2898 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.3445 -1.7796 -0.4890 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.5122 -3.1661 -0.7381 C 0 0 2 0 0 0 0 0 0 0 0 0 -9.6564 -3.4776 -1.6349 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7164 -4.8850 -1.7813 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.6383 -3.8041 0.6210 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.6561 -5.1968 0.5431 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.5196 -3.3162 1.5157 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.0547 -2.5353 2.5362 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4488 -2.5874 0.7452 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.5784 -3.4954 0.1497 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0885 -0.4291 1.6877 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2709 -1.6563 1.0240 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8314 -0.5391 2.4655 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9231 -1.3333 1.7088 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7361 -0.4743 3.5483 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5133 -0.8875 2.3310 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3289 0.2467 1.7336 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7698 0.7093 0.4106 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7080 -0.2596 1.5177 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8025 -1.3821 0.5318 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1840 -1.9971 0.5481 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1957 -0.9553 0.2244 C 0 0 1 0 0 0 0 0 0 0 0 0 6.9870 -0.4701 -1.1816 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6176 -1.3807 0.4726 C 0 0 1 0 0 0 0 0 0 0 0 0 9.3730 -1.7601 -0.7511 C 0 0 2 0 0 0 0 0 0 0 0 0 9.5902 -3.2595 -0.7645 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3631 1.0088 1.0066 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9293 1.8659 0.3925 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4617 1.8445 -0.6209 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1243 -0.4689 -1.1432 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7114 -1.5446 0.8049 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5786 -0.3494 1.4481 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3281 -2.2780 1.0892 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1110 -2.5965 -0.5465 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7829 -1.4564 -2.3090 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5730 1.1762 -1.0112 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6690 0.8522 -2.4431 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6705 -0.2274 1.9753 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4637 1.7304 1.7421 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1994 1.4959 0.0012 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1491 -0.3238 2.2457 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4997 1.3569 0.2703 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4071 2.6671 1.9784 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 1.4512 3.2877 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0566 2.7813 1.2570 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1958 3.3133 2.9984 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8143 0.9520 3.6737 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1707 2.5550 4.0037 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6349 2.6368 2.3152 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4775 1.0283 4.2989 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1360 0.9158 3.8540 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7963 2.7383 0.7396 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5480 2.8270 0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3537 1.0165 0.0721 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9184 2.6204 -1.6507 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7589 0.2033 -0.3003 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0006 0.3848 -1.3580 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9672 3.5413 0.0802 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1805 4.1566 -2.6632 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1871 5.1644 -1.1800 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8859 4.1168 -2.5442 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7791 2.1748 0.5217 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7169 4.2433 0.1493 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6204 1.8322 -2.5092 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8206 1.4904 -3.6583 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7611 -1.3174 -3.4087 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8911 0.1889 -4.3504 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6409 -0.0173 -1.2796 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.8593 0.5245 -1.4082 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.8035 2.4010 -2.6910 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9765 1.9730 -0.2967 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1834 2.0688 -4.3074 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9140 4.0538 -2.7038 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0883 -0.3349 -1.9629 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5451 -1.8862 -1.3184 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5758 -3.5906 -1.1798 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4461 -3.1266 -2.6869 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6241 -3.1432 -1.2717 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0296 -5.1955 -2.4484 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6081 -3.4872 1.0527 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6008 -5.4754 0.4697 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0600 -4.2046 1.9829 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6922 -1.8809 2.1508 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8721 -2.0209 1.5012 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0219 -3.9646 0.8236 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9636 -0.2462 2.3809 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9685 -1.5299 0.0982 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9861 -1.0684 3.4480 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0906 -1.1533 0.7601 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3614 -0.4708 4.4775 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9435 -1.2293 3.7200 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7944 -1.1910 1.5446 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1647 -1.7423 2.6419 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5718 0.7779 -0.3728 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9597 0.0157 0.0808 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3076 1.7139 0.4590 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0575 -0.6834 2.5037 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0962 -2.1817 0.8526 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4765 -1.0841 -0.4865 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1798 -2.8807 -0.0942 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3603 -2.3399 1.5878 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7504 0.2140 -1.5432 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8803 -1.3929 -1.8212 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0030 0.0373 -1.2561 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6473 -2.1787 1.2249 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9177 -1.4483 -1.7033 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6578 -3.7186 -1.1518 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7729 -3.5756 0.2840 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4752 -3.4783 -1.4005 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 5 8 1 1 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 21 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 28 31 1 0 31 32 1 0 31 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 45 46 1 0 46 47 1 0 47 48 1 0 48 49 1 0 49 50 1 0 48 51 1 0 51 52 1 0 51 53 1 0 53 54 1 0 53 55 1 0 55 56 1 0 24 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 6 63 65 1 0 65 66 1 0 66 67 1 0 67 68 1 0 68 69 1 6 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 59 19 1 0 44 26 1 0 55 46 1 0 42 35 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 6 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 1 16 94 1 0 16 95 1 0 17 96 1 1 19 97 1 1 21 98 1 6 22 99 1 0 22100 1 0 23101 1 0 24102 1 6 26103 1 6 28104 1 1 29105 1 0 29106 1 0 30107 1 0 31108 1 1 32109 1 0 33110 1 6 35111 1 6 37112 1 0 37113 1 0 38114 1 1 39115 1 0 40116 1 6 41117 1 0 42118 1 6 43119 1 0 44120 1 6 46121 1 6 48122 1 6 49123 1 0 49124 1 0 50125 1 0 51126 1 1 52127 1 0 53128 1 1 54129 1 0 55130 1 1 56131 1 0 57132 1 1 58133 1 0 59134 1 1 60135 1 0 61136 1 0 61137 1 0 62138 1 0 62139 1 0 64140 1 0 64141 1 0 64142 1 0 65143 1 1 66144 1 0 66145 1 0 67146 1 0 67147 1 0 69148 1 0 69149 1 0 69150 1 0 70151 1 1 71152 1 6 72153 1 0 72154 1 0 72155 1 0 M END

Standard InCHIKey	REJLGAUYTKNVJM-NQONGBTDSA-N
Standard InCHI	InChI=1S/C50H83NO21/c1-20-7-12-50(51-15-20)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)65-45-40(63)37(60)41(31(18-54)68-45)69-47-43(71-46-39(62)36(59)34(57)29(16-52)66-46)42(35(58)30(17-53)67-47)70-44-38(61)33(56)27(55)19-64-44/h20-47,51-63H,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(NC1)O[C@H]1C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O[C@H]6O[C@@H](CO)[C@H](O[C@@H]7O[C@@H](CO)[C@@H](O)[C@H](O[C@H]8OC[C@H](O)[C@@H](O)[C@H]8O)[C@@H]7O[C@@H]7O[C@H](CO)[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:	1033.55	Volume:	983.383 ? Van der Waals volume.
Dense:	1.051	LogP:	0.761 ? The logarithm of the n-octanol/water distribution coefficients.
logD7.4:	1.453 ? The logarithm of the n-octanol/water distribution coefficient at pH=7.4.	LogS:	-3.644 ? The logarithm of aqueous solubility value.
Rotatable Bonds:	11.0	Rigid Bonds:	54.0
TPSA:	337.86 ? Topological Polar Surface Area.	H-Bond Acceptor:	22.0
H-Bond Donor:	13.0	Rings:	10.0
Heavy Atoms:	22.0

MedChem Properties

QED Drug-Likeness Score:	0.094	GASA:	1.0 ? GASA represents the probability of being difficult to synthesize, ranging from 0 to 1.
Synthetic Accessibility Score:	7.196	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:	0.736	Fluc inhibitor:	0.0 ? The fluc inhibitor value is the probability of being fLuc inhibitors, within the range of 0 to 1.
Blue fluorescence:	0.007 ? 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:	0.027	Promiscuous compounds:	0.032

ADMET Properties (ADMETlab3.0)

ADMET: Absorption

Caco-2 Permeability:	-7.007	MDCK Permeability:	-4.808
Pgp-inhibitor:	0.0	Pgp-substrate:	0.974
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):	0.0
20% Bioavailability (F20%):	0.16	30% Bioavailability (F30%):	0.856
50% Bioavailability (F50%):	1.0

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.0	MRP1:	0.128
Plasma Protein Binding (PPB):	55.14%	Volume Distribution (VD):	-0.348
Fu:	32.047% ? The fraction unbound in plasms.	OATP1B1 inhibitor:	0.999
OATP1B3 inhibitor:	0.939	BCRP inhibitor:	0.0
BSEP inhibitor:	0.029

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:	1.0	CYP3A4-substrate:	1.0
CYP2B6-substrate:	0.0	CYP2C8-inhibitor:	0.356
HLM stability:	0.002 ? 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):

-0.36

Half-life (T1/2):

3.028

ADMET: Toxicity

hERG Blockers:	0.003	hERG Blockers (10um):	0.036
Human Hepatotoxicity (H-HT):	0.584	Drug-induced Liver Injury (DILI):	0.758
AMES Toxicity:	0.928	Rat Oral Acute Toxicity:	0.001
Maximum Recommended Daily Dose:	0.004	Skin Sensitization:	1.0
Carcinogencity:	0.021	Eye Corrosion:	0.0
Eye Irritation:	0.001	Respiratory Toxicity:	0.006
Drug-induced Neurotoxicity:	0.0	Ototoxicity:	1.0
Hematotoxicity:	0.776	Drug-induced Nephrotoxicity:	0.976
Genotoxicity:	0.0	RPMI-8226 Immunitoxicity:	0.143
A549 Cytotoxicity:	0.659	Hek293 Cytotoxicity:	0.598
BCF:	1.395 ? 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:	3.435 ? 48 hour Tetrahymena pyriformis IGC50. The unit of IGC50 is -log10[(mg/L)/(1000*MW)].
LC50DM:	4.694 ? 48 hour Daphnia magna LC50. The unit of LC50DM is -log10[(mg/L)/(1000*MW)].	LC50FM:	3.837 ? 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
NPO60813	Lycopersicon esculentum	Species	Solanaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO45456	Solanum spp.	Genus	Solanaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO56738	Lycopersicon peruvianum	Species	Solanaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO60540	Lycopersicon peruvianum var.chutatum.	Genus	Solanaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO58554	Lycopersicon putatum	Genus	Solanaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]

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 NPC524811 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	29181
0.1-0.2	17741
0.2-0.3	2369
0.3-0.4	423
0.4-0.5	74
0.5-0.6	41
0.6-0.7	17
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	Natural Product ID
0.7798	Intermediate Similarity	NPC262050
0.7358	Intermediate Similarity	NPC98018
0.7358	Intermediate Similarity	NPC284104
0.7358	Intermediate Similarity	NPC103616
0.7196	Intermediate Similarity	NPC97700
0.7196	Intermediate Similarity	NPC30856
0.7054	Intermediate Similarity	NPC84111
0.7054	Intermediate Similarity	NPC287483
0.7054	Intermediate Similarity	NPC470865
0.7	Intermediate Similarity	NPC116756
0.6903	Remote Similarity	NPC132080
0.6724	Remote Similarity	NPC470866
0.6637	Remote Similarity	NPC232037
0.6607	Remote Similarity	NPC470863
0.6486	Remote Similarity	NPC150057
0.6486	Remote Similarity	NPC147753
0.6481	Remote Similarity	NPC475351
0.6325	Remote Similarity	NPC92297
0.6293	Remote Similarity	NPC470864
0.6283	Remote Similarity	NPC184617
0.625	Remote Similarity	NPC51172
0.625	Remote Similarity	NPC49032
0.6228	Remote Similarity	NPC51520
0.6228	Remote Similarity	NPC303069
0.6186	Remote Similarity	NPC233433
0.6098	Remote Similarity	NPC273002
0.6087	Remote Similarity	NPC115165
0.5968	Remote Similarity	NPC220836
0.5932	Remote Similarity	NPC232611
0.5909	Remote Similarity	NPC15249
0.5909	Remote Similarity	NPC25455
0.5888	Remote Similarity	NPC250393
0.5847	Remote Similarity	NPC475625
0.5833	Remote Similarity	NPC476112
0.5833	Remote Similarity	NPC206003
0.5833	Remote Similarity	NPC307534
0.5833	Remote Similarity	NPC473610
0.5726	Remote Similarity	NPC94086
0.5726	Remote Similarity	NPC473817
0.5625	Remote Similarity	NPC125324
0.5607	Remote Similarity	NPC325828
0.5583	Remote Similarity	NPC470861
0.5583	Remote Similarity	NPC473518
0.5565	Remote Similarity	NPC473601
0.5546	Remote Similarity	NPC475319
0.5398	Remote Similarity	NPC107962
0.5378	Remote Similarity	NPC151134
0.5366	Remote Similarity	NPC108072
0.536	Remote Similarity	NPC31896
0.5339	Remote Similarity	NPC122819
0.5323	Remote Similarity	NPC83137
0.5323	Remote Similarity	NPC470862
0.528	Remote Similarity	NPC256983
0.5276	Remote Similarity	NPC470867
0.5242	Remote Similarity	NPC218571
0.5242	Remote Similarity	NPC487615
0.5242	Remote Similarity	NPC92710
0.5214	Remote Similarity	NPC481189
0.5191	Remote Similarity	NPC210569
0.5124	Remote Similarity	NPC128572
0.5118	Remote Similarity	NPC287885
0.5108	Remote Similarity	NPC329807
0.5088	Remote Similarity	NPC107188
0.5077	Remote Similarity	NPC248202
0.5075	Remote Similarity	NPC263359
0.507	Remote Similarity	NPC329727
0.5038	Remote Similarity	NPC208832
0.5038	Remote Similarity	NPC473505

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC524811 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.5 or Top200).

range	Tanimoto Coefficient
0-0.1	7771
0.1-0.2	1306
0.2-0.3	67
0.3-0.4	2
0.4-0.5	1
0.5-0.6	2
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
0.6486	Remote Similarity	NPD8450	Suspended
0.5607	Remote Similarity	NPD8171	Phase 2
0.5339	Remote Similarity	NPD8449	Approved

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