NPASS Compound

Natural Product: NPC246026

Natural Product ID	NPC246026
Common Name ? The InCHIKey will be temporarily assigned as the "Common Name" if no IUPAC name or alternative short name is available.	ATNHDLDRLWWWCB-AENOIHSZSA-M
IUPAC Name	n.a.
Synonyms
Synthetic Gene Cluster	n.a.
ChEMBL Identifier	n.a.
PubChem CID	12085802
Chemical Classification	CHEMONTID:0000000 [Organic compounds] [CHEMONTID:0000002] Organoheterocyclic compounds [CHEMONTID:0001455] Tetrapyrroles and derivatives [CHEMONTID:0000716] Chlorins

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 138142 0 0 0 0 0 0 0 0999 V2000 -10.6597 -3.0440 4.0535 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1533 -1.9928 3.4624 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8350 -1.9450 2.9040 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8823 -2.9315 2.8168 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9127 -4.3543 3.2457 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7889 -2.3294 2.1998 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5650 -2.8260 1.8747 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5440 -2.2444 1.2042 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2920 -2.5109 -0.0531 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5251 -1.4815 -0.5927 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8622 -1.0286 -1.8367 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1535 -1.3526 -3.1214 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.2893 -1.3305 -4.1225 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3971 -1.9618 -5.1620 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2454 -0.3768 -3.5739 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2726 0.4292 -3.7207 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9845 0.6397 -5.0267 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5763 1.0487 -2.4352 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5304 1.9511 -2.0443 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3231 1.9092 -0.9518 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4765 2.5960 -0.6639 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1322 3.5951 -1.5622 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3543 4.8779 -1.5432 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8807 2.1747 0.5843 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0861 2.6340 1.3315 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9853 1.2374 1.0607 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8806 0.5039 2.1988 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3191 -0.7431 2.3382 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0884 -1.0587 1.9399 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.0704 1.1182 0.0949 N 0 0 0 0 0 2 0 0 0 0 0 0 -5.6966 0.5749 -1.5550 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9010 -0.2598 -2.1764 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5451 -2.6760 -3.1587 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2883 -2.7250 -3.2957 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2142 -3.8773 -3.0594 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4769 -5.0879 -3.1193 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5623 -1.2492 0.4437 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6594 -0.1053 0.5169 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7267 -0.0683 -0.6560 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2777 0.9968 -0.6372 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2287 0.8676 -1.4878 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3260 2.1094 0.1762 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 3.0455 0.0575 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6155 2.2134 0.5158 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3471 2.5624 1.5336 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9961 3.8235 2.2625 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4983 1.8019 2.0247 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8844 0.5776 1.2891 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4149 0.7441 -0.1017 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6972 -0.5663 -0.7704 C 0 0 2 0 0 0 0 0 0 0 0 0 4.4924 -1.4887 -0.8368 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0019 -1.2085 -0.5874 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4605 -1.5286 0.7926 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7786 -2.2979 0.7680 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8880 -1.6046 0.0776 C 0 0 2 0 0 0 0 0 0 0 0 0 11.1140 -2.5143 0.1549 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2985 -0.2753 0.6361 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4537 0.2598 -0.2258 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8562 1.5948 0.3296 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9961 2.2020 -0.4676 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3627 3.5267 0.1172 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6518 2.3464 -1.9137 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5314 -1.2843 1.6763 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7725 -1.7737 2.8715 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 Mg 0 0 0 0 0 15 0 0 0 0 0 0 -11.7005 -2.9920 4.4610 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2105 -3.9923 4.2200 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7973 -1.0994 3.3991 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0082 -4.8956 2.8432 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9827 -4.4944 4.3428 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7431 -4.9407 2.8021 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3315 -3.8276 2.1930 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4932 -0.5409 -3.4677 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9519 1.1110 -4.7734 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2349 -0.3607 -5.4895 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4356 1.3031 -5.7062 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6301 2.8000 -2.7524 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1631 3.7710 -1.1868 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1766 3.1670 -2.5863 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2879 5.2307 -2.6076 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3344 4.6463 -1.1407 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8443 5.7018 -0.9938 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8671 2.5972 2.4172 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.9527 1.9333 1.1967 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.3871 3.6515 1.0687 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2757 0.9181 3.1163 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4489 -0.3799 1.4771 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0103 -5.9456 -2.6880 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5227 -4.9706 -2.5933 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2174 -5.3363 -4.1880 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9670 -2.2334 0.6113 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1927 0.8817 0.6290 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0110 -0.2036 1.4317 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3983 0.0824 -1.5620 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3124 -1.0890 -0.7705 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5650 3.3515 -0.9757 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2809 3.8957 0.7157 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8362 1.2917 0.0070 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7630 4.0896 3.0128 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0488 3.7344 2.8016 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0147 4.6398 1.5024 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3310 1.4812 3.1048 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4154 2.4704 2.1340 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9732 -0.0847 1.1697 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5702 -0.0276 1.9002 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4568 1.2431 -0.0209 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8426 1.3964 -0.7537 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7413 -0.2291 -1.9145 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1964 -1.8775 0.1398 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7628 -2.2829 -1.5575 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6359 -0.9242 -1.2554 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7722 -0.5593 -1.1212 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0833 -2.1764 -1.1733 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6924 -0.5268 1.2848 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7618 -2.0443 1.4417 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0787 -2.5195 1.8213 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6057 -3.2748 0.2781 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6267 -1.4357 -1.0108 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7759 -3.5564 0.2481 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6446 -2.2426 1.0918 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7664 -2.3554 -0.7184 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6854 -0.3396 1.6601 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4797 0.4676 0.5202 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0528 0.3443 -1.2555 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2820 -0.4698 -0.1491 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9763 2.2685 0.3140 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1533 1.4283 1.3807 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8780 1.5094 -0.3516 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9606 3.6727 1.1392 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8987 4.3290 -0.5220 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4689 3.6675 0.1714 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5627 2.4813 -2.0426 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0148 1.4605 -2.4806 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1677 3.2383 -2.3039 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8555 -0.2632 1.8180 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1272 -2.7649 3.2319 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6838 -1.7948 2.6365 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8956 -1.0629 3.7051 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 4 6 1 0 6 7 2 3 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 3 11 12 1 0 12 13 1 0 13 14 2 0 13 15 1 0 15 16 2 0 16 17 1 0 16 18 1 0 18 19 2 3 19 20 1 0 20 21 2 0 21 22 1 0 22 23 1 0 21 24 1 0 24 25 1 0 24 26 2 0 26 27 1 0 27 28 2 3 28 29 1 0 26 30 1 0 18 31 1 0 31 32 2 0 12 33 1 0 33 34 2 0 33 35 1 0 35 36 1 0 10 37 1 0 37 38 1 0 38 39 1 0 39 40 1 0 40 41 2 0 40 42 1 0 42 43 1 0 43 44 1 0 44 45 2 0 45 46 1 0 45 47 1 0 47 48 1 0 48 49 1 0 49 50 1 0 50 51 1 0 50 52 1 0 52 53 1 0 53 54 1 0 54 55 1 0 55 56 1 0 55 57 1 0 57 58 1 0 58 59 1 0 59 60 1 0 60 61 1 0 60 62 1 0 37 63 1 0 63 64 1 0 28 3 1 0 29 6 1 0 63 8 1 0 32 11 1 0 32 15 1 0 30 20 1 0 1 66 1 0 1 67 1 0 2 68 1 0 5 69 1 0 5 70 1 0 5 71 1 0 7 72 1 0 12 73 1 6 17 74 1 0 17 75 1 0 17 76 1 0 19 77 1 0 22 78 1 0 22 79 1 0 23 80 1 0 23 81 1 0 23 82 1 0 25 83 1 0 25 84 1 0 25 85 1 0 27 86 1 0 29 87 1 0 36 88 1 0 36 89 1 0 36 90 1 0 37 91 1 1 38 92 1 0 38 93 1 0 39 94 1 0 39 95 1 0 43 96 1 0 43 97 1 0 44 98 1 0 46 99 1 0 46100 1 0 46101 1 0 47102 1 0 47103 1 0 48104 1 0 48105 1 0 49106 1 0 49107 1 0 50108 1 6 51109 1 0 51110 1 0 51111 1 0 52112 1 0 52113 1 0 53114 1 0 53115 1 0 54116 1 0 54117 1 0 55118 1 6 56119 1 0 56120 1 0 56121 1 0 57122 1 0 57123 1 0 58124 1 0 58125 1 0 59126 1 0 59127 1 0 60128 1 0 61129 1 0 61130 1 0 61131 1 0 62132 1 0 62133 1 0 62134 1 0 63135 1 1 64136 1 0 64137 1 0 64138 1 0 M CHG 2 30 -1 65 2 M END

Standard InCHIKey	ATNHDLDRLWWWCB-AENOIHSZSA-M
Standard InCHI	InChI=1S/C55H73N4O5.Mg/c1-13-39-35(8)42-28-44-37(10)41(24-25-48(60)64-27-26-34(7)23-17-22-33(6)21-16-20-32(5)19-15-18-31(3)4)52(58-44)50-51(55(62)63-12)54(61)49-38(11)45(59-53(49)50)30-47-40(14-2)36(9)43(57-47)29-46(39)56-42;/h13,26,28-33,37,41,51H,1,14-25,27H2,2-12H3,(H-,56,57,58,59,61);/q-1;+2/p-1/b34-26+;/t32-,33-,37+,41+,51-;/m1./s1
SMILES	C=Cc1c(C)c2=CC3=NC(=C4[C@H](C(=O)C5=C(C)C(=Cc6c(CC)c(C)c(C=c1[nH]2)[n-]6)N=C45)C(=O)OC)[C@@H](CCC(=O)OC/C=C(C)/CCC[C@H](C)CCC[C@H](C)CCCC(C)C)[C@@H]3C.[Mg+2]

Calculated Properties

Physi-Chem Properties

Molecular Weight:	869.56	Volume:	955.57 ? Van der Waals volume.
Dense:	0.91	LogP:	12.292 ? The logarithm of the n-octanol/water distribution coefficients.
logD7.4:	6.58 ? The logarithm of the n-octanol/water distribution coefficient at pH=7.4.	LogS:	-8.339 ? The logarithm of aqueous solubility value.
Rotatable Bonds:	22.0	Rigid Bonds:	36.0
TPSA:	125.34 ? Topological Polar Surface Area.	H-Bond Acceptor:	9.0
H-Bond Donor:	1.0	Rings:	6.0
Heavy Atoms:	9.0

MedChem Properties

QED Drug-Likeness Score:	0.068	GASA:	1.0 ? GASA represents the probability of being difficult to synthesize, ranging from 0 to 1.
Synthetic Accessibility Score:	7.532	Fsp³:	0.545
MCE-18:	132.035 ? 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:	1.0	Fluc inhibitor:	0.519 ? The fluc inhibitor value is the probability of being fLuc inhibitors, within the range of 0 to 1.
Blue fluorescence:	0.621 ? The blue fluorescence value is the probability of being blue fluorescence, within the range of 0 to 1	Green fluorescence:	0.95 ? The green fluorescence value is the probability of being green fluorescence, within the range of 0 to 1
Reactive compounds:	0.005	Promiscuous compounds:	0.283

ADMET Properties (ADMETlab3.0)

ADMET: Absorption

Caco-2 Permeability:	-5.02	MDCK Permeability:	-4.781
Pgp-inhibitor:	0.023	Pgp-substrate:	0.088
PAMPA:	0.0 ? 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%):	0.026	30% Bioavailability (F30%):	0.609
50% Bioavailability (F50%):	0.999

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.0	MRP1:	1.0
Plasma Protein Binding (PPB):	98.857%	Volume Distribution (VD):	-0.042
Fu:	0.915% ? The fraction unbound in plasms.	OATP1B1 inhibitor:	0.995
OATP1B3 inhibitor:	1.0	BCRP inhibitor:	0.964
BSEP inhibitor:	0.999

ADMET: Metabolism

CYP1A2-inhibitor:	0.0	CYP1A2-substrate:	1.0
CYP2C19-inhibitor:	0.982	CYP2C19-substrate:	1.0
CYP2C9-inhibitor:	0.0	CYP2C9-substrate:	0.197
CYP2D6-inhibitor:	0.0	CYP2D6-substrate:	0.865
CYP3A4-inhibitor:	0.928	CYP3A4-substrate:	1.0
CYP2B6-substrate:	0.0	CYP2C8-inhibitor:	1.0
HLM stability:	0.953 ? 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):

2.215

Half-life (T1/2):

1.277

ADMET: Toxicity

hERG Blockers:	0.823	hERG Blockers (10um):	0.76
Human Hepatotoxicity (H-HT):	0.992	Drug-induced Liver Injury (DILI):	0.994
AMES Toxicity:	0.151	Rat Oral Acute Toxicity:	0.399
Maximum Recommended Daily Dose:	0.988	Skin Sensitization:	0.999
Carcinogencity:	0.15	Eye Corrosion:	0.0
Eye Irritation:	0.002	Respiratory Toxicity:	0.999
Drug-induced Neurotoxicity:	0.693	Ototoxicity:	0.963
Hematotoxicity:	0.675	Drug-induced Nephrotoxicity:	0.989
Genotoxicity:	0.96	RPMI-8226 Immunitoxicity:	0.383
A549 Cytotoxicity:	0.901	Hek293 Cytotoxicity:	0.854
BCF:	1.814 ? 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:	5.729 ? 48 hour Tetrahymena pyriformis IGC50. The unit of IGC50 is -log10[(mg/L)/(1000*MW)].
LC50DM:	7.46 ? 48 hour Daphnia magna LC50. The unit of LC50DM is -log10[(mg/L)/(1000*MW)].	LC50FM:	7.673 ? 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
NPO41383	Chlorella sp. + Beijerinckia	Species	n.a.	n.a.	n.a.	n.a.	n.a.	DOI[10.1016/j.algal.2019.101744]
NPO4640	Portulaca oleracea	Species	Portulacaceae	Eukaryota	n.a.	n.a.	n.a.	DOI[10.1016/j.carres.2012.01.012]
NPO2300	Actinidia deliciosa	Species	Actinidiaceae	Eukaryota	Fruits	Spanish		DOI[10.1021/jf00010a019]
NPO2300	Actinidia deliciosa	Species	Actinidiaceae	Eukaryota	Fruits	n.a.		DOI[10.1021/jf00016a013]
NPO2300	Actinidia deliciosa	Species	Actinidiaceae	Eukaryota	n.a.	Germany		DOI[10.1021/jf00016a013]
NPO2300	Actinidia deliciosa	Species	Actinidiaceae	Eukaryota	n.a.	Italy		DOI[10.1021/jf00016a013]
NPO2300	Actinidia deliciosa	Species	Actinidiaceae	Eukaryota	Fruits	Turkey		DOI[10.1111/j.1745-4557.2003.tb00250.x]
NPO2300	Actinidia deliciosa	Species	Actinidiaceae	Eukaryota	Fruits	n.a.		DOI[10.17660/ActaHortic.2003.610.16]
NPO42044	Anredera scandens	Genus	Basellaceae	Eukaryota	Seeds	Ouled Ziad, Algeria		DOI[10.2139/ssrn.4105036]
NPO42044	Anredera scandens	Genus	Basellaceae	Eukaryota	Seeds	Tidda, Algeria		DOI[10.2139/ssrn.4105036]
NPO42044	Anredera scandens	Genus	Basellaceae	Eukaryota	n.a.	Boghar, Algeria		DOI[10.2139/ssrn.4105036]
NPO42044	Anredera scandens	Genus	Basellaceae	Eukaryota	n.a.	Bougtob, Algeria		DOI[10.2139/ssrn.4105036]
NPO42044	Anredera scandens	Genus	Basellaceae	Eukaryota	n.a.	Djemaa Ouled Chikh, Algeria		DOI[10.2139/ssrn.4105036]
NPO42044	Anredera scandens	Genus	Basellaceae	Eukaryota	n.a.	Maarif, Algeria		DOI[10.2139/ssrn.4105036]
NPO42044	Anredera scandens	Genus	Basellaceae	Eukaryota	n.a.	Mougheul, Algeria		DOI[10.2139/ssrn.4105036]
NPO42044	Anredera scandens	Genus	Basellaceae	Eukaryota	n.a.	Oued Nougued, Algeria		DOI[10.2139/ssrn.4105036]
NPO42044	Anredera scandens	Genus	Basellaceae	Eukaryota	n.a.	Ouled Ziad, Algeria		DOI[10.2139/ssrn.4105036]
NPO42044	Anredera scandens	Genus	Basellaceae	Eukaryota	n.a.	Tidda, Algeria		DOI[10.2139/ssrn.4105036]
NPO42044	Anredera scandens	Genus	Basellaceae	Eukaryota	Seeds	Boghar, Algeria		DOI[10.2139/ssrn.4105036]
NPO42044	Anredera scandens	Genus	Basellaceae	Eukaryota	Seeds	Bougtob, Algeria		DOI[10.2139/ssrn.4105036]
NPO42044	Anredera scandens	Genus	Basellaceae	Eukaryota	Seeds	Djemaa Ouled Chikh, Algeria		DOI[10.2139/ssrn.4105036]
NPO42044	Anredera scandens	Genus	Basellaceae	Eukaryota	n.a.	Metlili, Algeria		DOI[10.2139/ssrn.4105036]
NPO42044	Anredera scandens	Genus	Basellaceae	Eukaryota	Seeds	Maarif, Algeria		DOI[10.2139/ssrn.4105036]
NPO42044	Anredera scandens	Genus	Basellaceae	Eukaryota	Seeds	Metlili, Algeria		DOI[10.2139/ssrn.4105036]
NPO42044	Anredera scandens	Genus	Basellaceae	Eukaryota	Seeds	Mougheul, Algeria		DOI[10.2139/ssrn.4105036]
NPO42044	Anredera scandens	Genus	Basellaceae	Eukaryota	Seeds	Oued Nougued, Algeria		DOI[10.2139/ssrn.4105036]
NPO2300	Actinidia deliciosa	Species	Actinidiaceae	Eukaryota	Fruits	n.a.		PMID[10794642]
NPO2300	Actinidia deliciosa	Species	Actinidiaceae	Eukaryota	Fruits	n.a.		PMID[10820090]
NPO2300	Actinidia deliciosa	Species	Actinidiaceae	Eukaryota	Fruits	n.a.		PMID[11754554]
NPO14579	Mentha spicata	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[12776552]
NPO2300	Actinidia deliciosa	Species	Actinidiaceae	Eukaryota	Fruits	n.a.		PMID[15315387]
NPO2300	Actinidia deliciosa	Species	Actinidiaceae	Eukaryota	Fruits	n.a.		PMID[16076125]
NPO2300	Actinidia deliciosa	Species	Actinidiaceae	Eukaryota	Fruits	n.a.		PMID[16920856]
NPO15538	Eucalyptus citriodora	Species	Myrtaceae	Eukaryota	Leaves	the campus of Panjab University, Chandigarh, India		PMID[16989303]
NPO2300	Actinidia deliciosa	Species	Actinidiaceae	Eukaryota	Fruits	n.a.		PMID[19358604]
NPO2300	Actinidia deliciosa	Species	Actinidiaceae	Eukaryota	Fruits	n.a.		PMID[21190690]
NPO8650	Perilla frutescens	Species	Lamiaceae	Eukaryota	leaves	n.a.	n.a.	PMID[22272932]
NPO2300	Actinidia deliciosa	Species	Actinidiaceae	Eukaryota	n.a.	New Zealand		PMID[23394984]
NPO2300	Actinidia deliciosa	Species	Actinidiaceae	Eukaryota	n.a.	Germany		PMID[23394984]
NPO2300	Actinidia deliciosa	Species	Actinidiaceae	Eukaryota	Fruits	n.a.		PMID[23394984]
NPO2300	Actinidia deliciosa	Species	Actinidiaceae	Eukaryota	Fruits	n.a.		PMID[2413754]
NPO15538	Eucalyptus citriodora	Species	Myrtaceae	Eukaryota	Essential oil	n.a.	n.a.	PMID[24641242]
NPO8650	Perilla frutescens	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[25320841]
NPO4640	Portulaca oleracea	Species	Portulacaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[26562741]
NPO4640	Portulaca oleracea	Species	Portulacaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[29517238]
NPO4640	Portulaca oleracea	Species	Portulacaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[31625751]
NPO42044	Anredera scandens	Genus	Basellaceae	Eukaryota	Roots	Beni Mellal, Morocco	Between 2016-Sep and 2016-Oct	PMID[35056798]
NPO42044	Anredera scandens	Genus	Basellaceae	Eukaryota	n.a.	Beni Mellal, Morocco	Between 2016-Sep and 2016-Oct	PMID[35056798]
NPO42044	Anredera scandens	Genus	Basellaceae	Eukaryota	Seeds	Beni Mellal, Morocco	Between 2016-Sep and 2016-Oct	PMID[35056798]
NPO42044	Anredera scandens	Genus	Basellaceae	Eukaryota	Leaves	Beni Mellal, Morocco	Between 2016-Sep and 2016-Oct	PMID[35056798]
NPO4640	Portulaca oleracea	Species	Portulacaceae	Eukaryota	n.a.	Along the Valencian coast, Spain	2020-Jun&Jul	PMID[35161358]
NPO8286	Porophyllum ruderale	Species	Asteraceae	Eukaryota	n.a.	Along the Valencian coast, Spain	2020-Jun&Jul	PMID[35161358]
NPO14579	Mentha spicata	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[36715796]
NPO12298	Epilobium parviflorum	Species	Onagraceae	Eukaryota	n.a.	n.a.	n.a.	PMID[37111814]
NPO2300	Actinidia deliciosa	Species	Actinidiaceae	Eukaryota	Fruits	n.a.		PMID[9542132]
NPO8286	Porophyllum ruderale	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO16749	Zostera marina	Species	Zosteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO4640	Portulaca oleracea	Species	Portulacaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO41383	Chlorella sp. + Beijerinckia	Species	n.a.	n.a.	n.a.	n.a.	n.a.	Database[COCONUT]
NPO8650	Perilla frutescens	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO14579	Mentha spicata	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO8970	Citrullus lanatus	Species	Cucurbitaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO2300	Actinidia deliciosa	Species	Actinidiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO42044	Anredera scandens	Genus	Basellaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO14579	Mentha spicata	Species	Lamiaceae	Eukaryota	n.a.	n.a.		Database[FooDB]
NPO4640	Portulaca oleracea	Species	Portulacaceae	Eukaryota		n.a.	n.a.	Database[FooDB]
NPO8970	Citrullus lanatus	Species	Cucurbitaceae	Eukaryota		n.a.	n.a.	Database[FooDB]
NPO8970	Citrullus lanatus	Species	Cucurbitaceae	Eukaryota	Fruit	n.a.	n.a.	Database[FooDB]
NPO4640	Portulaca oleracea	Species	Portulacaceae	Eukaryota	Herb	n.a.	n.a.	Database[FooDB]
NPO14579	Mentha spicata	Species	Lamiaceae	Eukaryota	Leaf	n.a.	n.a.	Database[FooDB]
NPO14579	Mentha spicata	Species	Lamiaceae	Eukaryota	Plant	n.a.	n.a.	Database[FooDB]
NPO4640	Portulaca oleracea	Species	Portulacaceae	Eukaryota	Plant	n.a.	n.a.	Database[FooDB]
NPO4640	Portulaca oleracea	Species	Portulacaceae	Eukaryota	Seed	n.a.	n.a.	Database[FooDB]
NPO8970	Citrullus lanatus	Species	Cucurbitaceae	Eukaryota	Seed	n.a.	n.a.	Database[FooDB]
NPO14579	Mentha spicata	Species	Lamiaceae	Eukaryota	Shoot	n.a.	n.a.	Database[FooDB]
NPO14579	Mentha spicata	Species	Lamiaceae	Eukaryota		n.a.	n.a.	Database[FooDB]
NPO14579	Mentha spicata	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO8650	Perilla frutescens	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO4640	Portulaca oleracea	Species	Portulacaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO14579	Mentha spicata	Species	Lamiaceae	Eukaryota	n.a.	n.a.		Database[Phenol-Explorer]
NPO4640	Portulaca oleracea	Species	Portulacaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO15538	Eucalyptus citriodora	Species	Myrtaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO8650	Perilla frutescens	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO16749	Zostera marina	Species	Zosteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO2300	Actinidia deliciosa	Species	Actinidiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO14579	Mentha spicata	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO4640	Portulaca oleracea	Species	Portulacaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO8650	Perilla frutescens	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO16749	Zostera marina	Species	Zosteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO4640	Portulaca oleracea	Species	Portulacaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO8970	Citrullus lanatus	Species	Cucurbitaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO8650	Perilla frutescens	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO8970	Citrullus lanatus	Species	Cucurbitaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO12298	Epilobium parviflorum	Species	Onagraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO14579	Mentha spicata	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO8286	Porophyllum ruderale	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO15538	Eucalyptus citriodora	Species	Myrtaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO2300	Actinidia deliciosa	Species	Actinidiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO8650	Perilla frutescens	Species	Lamiaceae	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
NPO12298	Epilobium parviflorum	n.a.	n.a.	149.36 Â± 7.23	n.a.	n.a.	Î¼g/g	PMID[37111814]
NPO12298	Epilobium parviflorum	n.a.	n.a.	49.54 Â± 2.47	n.a.	n.a.	Î¼g/g	PMID[37111814]
NPO12298	Epilobium parviflorum	n.a.	n.a.	36.89 Â± 2.23	n.a.	n.a.	Î¼g/g	PMID[37111814]
NPO14579	Mentha spicata	Other	Leaf	275.5	275.5	275.5	mg/100g	Database [DUKE]
NPO15538	Eucalyptus citriodora	n.a.	Leaves	0.15 Â± 0.01	n.a.	n.a.	Î¼g/mg of DW	PMID[16989303]
NPO15538	Eucalyptus citriodora	n.a.	Leaves	0.20 Â± 0.02	n.a.	n.a.	Î¼g/mg of DW	PMID[16989303]
NPO15538	Eucalyptus citriodora	n.a.	Leaves	1.24 Â± 0.26	n.a.	n.a.	Î¼g/mg of DW	PMID[16989303]
NPO15538	Eucalyptus citriodora	n.a.	Leaves	1.82 Â± 0.0	n.a.	n.a.	Î¼g/mg of DW	PMID[16989303]
NPO2300	Actinidia deliciosa	n.a.	Fruits	1.723	n.a.	n.a.	mg/100g of FW	DOI[10.1021/jf00010a019]
NPO2300	Actinidia deliciosa	n.a.	Fruits	4.17	n.a.	n.a.	mg/100g of FW	DOI[10.1111/j.1745-4557.2003.tb00250.x]
NPO2300	Actinidia deliciosa	n.a.	Fruits	0.55	n.a.	n.a.	mg/100g of FW	PMID[11754554]
NPO2300	Actinidia deliciosa	n.a.	Fruits	1.12	n.a.	n.a.	mg/100g of FW	PMID[16076125]
NPO42044	Anredera scandens	n.a.	Seeds	42 Â± 108	n.a.	n.a.	Î¼g/g of DM	DOI[10.2139/ssrn.4105036]
NPO42044	Anredera scandens	n.a.	Seeds	42 Â± 106	n.a.	n.a.	Î¼g/g of DM	DOI[10.2139/ssrn.4105036]
NPO42044	Anredera scandens	n.a.	Seeds	52 Â± 116	n.a.	n.a.	Î¼g/g of DM	DOI[10.2139/ssrn.4105036]
NPO42044	Anredera scandens	n.a.	Seeds	52 Â± 111	n.a.	n.a.	Î¼g/g of DM	DOI[10.2139/ssrn.4105036]
NPO42044	Anredera scandens	n.a.	Seeds	72 Â± 26	n.a.	n.a.	Î¼g/g of DM	DOI[10.2139/ssrn.4105036]
NPO42044	Anredera scandens	n.a.	Seeds	36 Â± 087	n.a.	n.a.	Î¼g/g of DM	DOI[10.2139/ssrn.4105036]
NPO42044	Anredera scandens	n.a.	Seeds	46 Â± 13	n.a.	n.a.	Î¼g/g of DM	DOI[10.2139/ssrn.4105036]
NPO42044	Anredera scandens	n.a.	Seeds	38 Â± 111	n.a.	n.a.	Î¼g/g of DM	DOI[10.2139/ssrn.4105036]
NPO42044	Anredera scandens	n.a.	Seeds	4 Â± 07	n.a.	n.a.	Î¼g/g of DM	DOI[10.2139/ssrn.4105036]
NPO42044	Anredera scandens	n.a.	n.a.	52 Â± 1304	n.a.	n.a.	Î¼g/g of DM	DOI[10.2139/ssrn.4105036]
NPO42044	Anredera scandens	n.a.	n.a.	74 Â± 1517	n.a.	n.a.	Î¼g/g of DM	DOI[10.2139/ssrn.4105036]
NPO42044	Anredera scandens	n.a.	n.a.	3 Â± 0	n.a.	n.a.	Î¼g/g of DM	DOI[10.2139/ssrn.4105036]
NPO42044	Anredera scandens	n.a.	n.a.	24 Â± 0548	n.a.	n.a.	Î¼g/g of DM	DOI[10.2139/ssrn.4105036]
NPO42044	Anredera scandens	n.a.	n.a.	62 Â± 1304	n.a.	n.a.	Î¼g/g of DM	DOI[10.2139/ssrn.4105036]
NPO42044	Anredera scandens	n.a.	n.a.	56 Â± 114	n.a.	n.a.	Î¼g/g of DM	DOI[10.2139/ssrn.4105036]
NPO42044	Anredera scandens	n.a.	n.a.	44 Â± 0548	n.a.	n.a.	Î¼g/g of DM	DOI[10.2139/ssrn.4105036]
NPO42044	Anredera scandens	n.a.	n.a.	26 Â± 0548	n.a.	n.a.	Î¼g/g of DM	DOI[10.2139/ssrn.4105036]
NPO4640	Portulaca oleracea	n.a.	n.a.	3.37 Â± 0.33	n.a.	n.a.	Âµg/g of FW	PMID[35161358]
NPO4640	Portulaca oleracea	n.a.	n.a.	3.35 Â± 0.11	n.a.	n.a.	Âµg/g of FW	PMID[35161358]
NPO8286	Porophyllum ruderale	n.a.	n.a.	5.55 Â± 0.53	n.a.	n.a.	Âµg/g of FW	PMID[35161358]
NPO8286	Porophyllum ruderale	n.a.	n.a.	10.45 Â± 0.52	n.a.	n.a.	Âµg/g of FW	PMID[35161358]

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 NPC246026 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	24969
0.1-0.2	24851
0.2-0.3	31
0.3-0.4	6
0.4-0.5	1
0.5-0.6	1
0.6-0.7	0
0.7-0.8	0
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Natural Product ID
0.5512	Remote Similarity	NPC475619

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC246026 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.5 or Top200).

range	Tanimoto Coefficient
0-0.1	5109
0.1-0.2	4022
0.2-0.3	15
0.3-0.4	3
0.4-0.5	1
0.5-0.6	0
0.6-0.7	0
0.7-0.8	0
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
		NPD

Bioactivity similarity

Similar Natural Products in NPASS

Similarity level is defined by Bioactivity similarity was calculated based on bioactivity descriptors of compounds. The bioactivity descriptors were calculated by a recently developed AI algorithm Chemical Checker (CC) [Nature Biotechnology, 38:1087–1096, 2020; Nature Communications, 12:3932, 2021], which evaluated bioactivity similarities at five levels:
☉ A: chemistry similarity;
☉ B: biological targets similarity;
☉ C: networks similarity;
☉ D: cell-based bioactivity similarity;
☉ E: similarity based on clinical data.
Those 5 categories of CC bioactivity descriptors were calculated and then subjected to manifold projection using UMAP algorithm, to project all NPs on a 2-Dimensional space. The current NP was highlighted with a small circle in the 2-D map. Below figures: left-to-right, A-to-E.

A: chemistry similarity

B: biological targets similarity

C: networks similarity

D: cell-based bioactivity similarity

E: similarity based on clinical data