NPASS Compound

Natural Product: NPC484874

Natural Product ID	NPC484874
Common Name ? The InCHIKey will be temporarily assigned as the "Common Name" if no IUPAC name or alternative short name is available.	VPEDJZLJFGEOGQ-RALIXMNISA-N
IUPAC Name	n.a.
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 2D 207211 0 0 0 0 0 0 0 0999 V2000 -0.2437 -0.0997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2474 1.0150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2511 2.1297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2548 3.2444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1364 3.1334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0217 4.1371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3335 5.6043 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7812 6.6080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2225 7.7227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2262 8.8374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7180 8.6806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3281 10.0510 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2134 11.0547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2134 12.5547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9143 13.3047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3847 12.5547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3847 11.0547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9143 10.3047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7849 5.4933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6803 3.9969 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2521 5.8051 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8622 7.1755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3540 7.0187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6659 5.5515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3668 4.8015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2485 3.5879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6384 2.2176 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5201 1.0041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3065 0.1224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0930 -0.7593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8795 -1.6410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9747 -1.9728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7336 1.8858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1039 1.2757 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.3174 2.1573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4358 3.3709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5541 4.5844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6724 5.7979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7907 7.0114 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4008 8.3818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5191 9.5953 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.8926 8.5385 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.1991 0.9438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6909 1.1006 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.5726 -0.1129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3590 -0.9946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1455 -1.8763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7752 -1.2662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5617 -2.1479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7185 -3.6396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0888 -4.2497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3023 -3.3681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5049 -4.5213 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.7861 0.7688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6293 2.2605 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.8428 3.1422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7245 1.9287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6062 0.7152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.4879 -0.4984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.3695 -1.7119 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.7594 -3.0822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.6411 -4.2957 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.2677 -3.2390 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.9612 4.3557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5713 5.7261 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.6896 6.9396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9031 7.8213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1166 8.7029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.3302 9.5846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.5437 10.4663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.7572 11.3480 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.4761 6.0579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1057 6.6680 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.6328 4.5661 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.4694 4.1989 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.1564 0.1586 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5890 -0.4265 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5768 3.3775 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7403 3.7447 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4049 3.6736 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1327 2.0187 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5962 0.5921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4075 -0.5226 0.0000 C 0 0 0 0 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8.5027 9.9089 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7743 7.3250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4542 -1.3265 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2099 -0.0305 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2407 -2.2081 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6184 0.2256 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1914 -1.5377 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2456 -5.7415 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6726 -3.9782 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6617 -6.0131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.0564 4.0239 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.9380 2.8104 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.7604 0.7796 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.6421 -0.4340 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.8197 1.5968 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.2743 -1.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.7014 0.3833 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.8613 -1.5551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.0310 -5.6661 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.6575 -4.6093 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.2446 -2.1420 0.0000 H 0 0 0 0 0 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0 0 0 0 0 0 0 0 0 0 0 3.4186 -3.8668 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8153 -2.2146 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6436 -1.8917 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5401 -3.4798 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0401 -1.9602 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3311 -5.0543 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5183 -4.3256 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6786 -2.4160 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6422 -3.0132 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7645 -6.2297 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6285 -3.8862 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4780 -4.0739 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7074 -6.0813 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0837 -9.0157 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2305 -9.9428 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0011 -7.9354 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7926 -6.5844 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9927 -5.1644 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5196 -4.8753 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5270 -1.1464 0.0000 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 3 5 1 0 5 6 1 0 6 7 2 3 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 8 19 1 0 19 20 2 0 19 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 2 3 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 30 32 1 0 28 33 1 0 33 34 2 3 34 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 2 3 40 42 1 0 35 43 1 0 43 44 2 3 44 45 1 0 45 46 1 0 46 47 1 0 47 48 2 0 48 49 1 0 49 50 2 0 50 51 1 0 51 52 2 0 50 53 1 0 45 54 1 0 54 55 2 3 55 56 1 0 56 57 1 0 57 58 1 0 58 59 1 0 59 60 1 0 60 61 1 0 61 62 2 3 61 63 1 0 56 64 1 0 64 65 2 3 65 66 1 0 66 67 1 0 67 68 1 0 68 69 1 0 69 70 1 0 70 71 1 0 66 72 1 0 72 73 2 3 72 74 1 0 64 75 1 0 54 76 1 0 43 77 1 0 33 78 1 0 26 79 1 0 6 80 1 0 5 81 1 0 81 82 2 3 82 83 1 0 83 84 1 0 84 85 1 0 84 86 1 0 86 87 1 0 83 88 1 0 88 89 2 3 89 90 1 0 90 91 1 0 91 92 1 0 92 93 2 0 93 94 1 0 94 95 2 0 95 96 1 0 96 97 2 0 90 98 1 0 89 99 1 0 82100 1 0 18 10 1 0 25 21 1 0 52 47 1 0 97 92 1 0 18 13 1 0 1101 1 0 1102 1 0 1103 1 0 2104 1 0 2105 1 0 3106 1 1 4107 1 0 4108 1 0 4109 1 0 5110 1 6 8111 1 6 9112 1 0 9113 1 0 11114 1 0 12115 1 0 14116 1 0 15117 1 0 16118 1 0 17119 1 0 22120 1 0 22121 1 0 23122 1 0 23123 1 0 24124 1 0 24125 1 0 25126 1 6 28127 1 1 29128 1 0 29129 1 0 30130 1 0 31131 1 0 31132 1 0 31133 1 0 32134 1 0 32135 1 0 32136 1 0 35137 1 6 36138 1 0 36139 1 0 37140 1 0 37141 1 0 38142 1 0 38143 1 0 39144 1 0 41145 1 0 42146 1 0 42147 1 0 45148 1 1 46149 1 0 46150 1 0 48151 1 0 49152 1 0 51153 1 0 52154 1 0 53155 1 0 56156 1 1 57157 1 0 57158 1 0 58159 1 0 58160 1 0 59161 1 0 59162 1 0 60163 1 0 62164 1 0 63165 1 0 63166 1 0 66167 1 1 67168 1 0 67169 1 0 68170 1 0 68171 1 0 69172 1 0 69173 1 0 70174 1 0 70175 1 0 71176 1 0 71177 1 0 73178 1 0 74179 1 0 75180 1 0 76181 1 0 77182 1 0 78183 1 0 79184 1 0 80185 1 0 83186 1 1 84187 1 6 85188 1 0 85189 1 0 85190 1 0 86191 1 0 86192 1 0 87193 1 0 87194 1 0 87195 1 0 90196 1 6 91197 1 0 91198 1 0 93199 1 0 94200 1 0 95201 1 0 96202 1 0 97203 1 0 98204 1 0 98205 1 0 99206 1 0 100207 1 0 M END

Standard InCHIKey	VPEDJZLJFGEOGQ-RALIXMNISA-N
Standard InCHI	InChI=1S/C70H107N19O11/c1-7-41(5)57(88-67(99)58(42(6)8-2)87-60(92)48(72)36-43-19-10-9-11-20-43)66(98)86-55(38-45-39-80-49-22-13-12-21-47(45)49)68(100)89-34-18-26-56(89)65(97)85-53(35-40(3)4)63(95)82-52(25-17-33-79-70(76)77)62(94)84-54(37-44-27-29-46(90)30-28-44)64(96)83-51(24-16-32-78-69(74)75)61(93)81-50(59(73)91)23-14-15-31-71/h9-13,19-22,27-30,39-42,48,50-58,80,90H,7-8,14-18,23-26,31-38,71-72H2,1-6H3,(H2,73,91)(H,81,93)(H,82,95)(H,83,96)(H,84,94)(H,85,97)(H,86,98)(H,87,92)(H,88,99)(H4,74,75,78)(H4,76,77,79)/t41-,42-,48-,50-,51-,52-,53-,54-,55-,56-,57-,58-/m0/s1
SMILES	CC[C@H](C)[C@@H](C(=N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC[C@H]1C(=N[C@@H](CC(C)C)C(=N[C@@H](CCCNC(=N)N)C(=N[C@@H](Cc1ccc(cc1)O)C(=N[C@@H](CCCNC(=N)N)C(=N[C@@H](CCCCN)C(=N)O)O)O)O)O)O)O)N=C([C@H]([C@@H](C)CC)N=C([C@H](Cc1ccccc1)N)O)O

Calculated Properties

Physi-Chem Properties

Molecular Weight:	1389.84	Volume:	1424.122 ? Van der Waals volume.
Dense:	0.976	LogP:	2.777 ? The logarithm of the n-octanol/water distribution coefficients.
logD7.4:	2.564 ? The logarithm of the n-octanol/water distribution coefficient at pH=7.4.	LogS:	-3.292 ? The logarithm of aqueous solubility value.
Rotatable Bonds:	45.0	Rigid Bonds:	39.0
TPSA:	536.97 ? Topological Polar Surface Area.	H-Bond Acceptor:	30.0
H-Bond Donor:	24.0	Rings:	5.0
Heavy Atoms:	30.0

MedChem Properties

QED Drug-Likeness Score:	0.011	GASA:	0.0 ? GASA represents the probability of being difficult to synthesize, ranging from 0 to 1.
Synthetic Accessibility Score:	7.457	Fsp³:	0.543
MCE-18:	144.481 ? 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:	0.999	Fluc inhibitor:	0.375 ? The fluc inhibitor value is the probability of being fLuc inhibitors, within the range of 0 to 1.
Blue fluorescence:	0.149 ? The blue fluorescence value is the probability of being blue fluorescence, within the range of 0 to 1	Green fluorescence:	0.894 ? The green fluorescence value is the probability of being green fluorescence, within the range of 0 to 1
Reactive compounds:	0.002	Promiscuous compounds:	0.182

ADMET Properties (ADMETlab3.0)

ADMET: Absorption

Caco-2 Permeability:	-6.541	MDCK Permeability:	-5.217
Pgp-inhibitor:	0.0	Pgp-substrate:	1.0
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):	0.997
20% Bioavailability (F20%):	1.0	30% Bioavailability (F30%):	1.0
50% Bioavailability (F50%):	1.0

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.0	MRP1:	0.0
Plasma Protein Binding (PPB):	48.83%	Volume Distribution (VD):	-0.081
Fu:	48.637% ? The fraction unbound in plasms.	OATP1B1 inhibitor:	1.0
OATP1B3 inhibitor:	1.0	BCRP inhibitor:	0.0
BSEP inhibitor:	0.001

ADMET: Metabolism

CYP1A2-inhibitor:	0.0	CYP1A2-substrate:	0.0
CYP2C19-inhibitor:	0.163	CYP2C19-substrate:	0.0
CYP2C9-inhibitor:	0.0	CYP2C9-substrate:	0.0
CYP2D6-inhibitor:	0.998	CYP2D6-substrate:	0.0
CYP3A4-inhibitor:	1.0	CYP3A4-substrate:	0.0
CYP2B6-substrate:	0.0	CYP2C8-inhibitor:	0.0
HLM stability:	0.0 ? 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):

-0.018

Half-life (T1/2):

3.019

ADMET: Toxicity

hERG Blockers:	0.468	hERG Blockers (10um):	0.0
Human Hepatotoxicity (H-HT):	1.0	Drug-induced Liver Injury (DILI):	1.0
AMES Toxicity:	0.655	Rat Oral Acute Toxicity:	0.701
Maximum Recommended Daily Dose:	0.343	Skin Sensitization:	1.0
Carcinogencity:	0.001	Eye Corrosion:	0.0
Eye Irritation:	0.0	Respiratory Toxicity:	0.998
Drug-induced Neurotoxicity:	0.001	Ototoxicity:	1.0
Hematotoxicity:	0.0	Drug-induced Nephrotoxicity:	0.994
Genotoxicity:	1.0	RPMI-8226 Immunitoxicity:	0.0
A549 Cytotoxicity:	0.0	Hek293 Cytotoxicity:	0.259
BCF:	0.343 ? 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:	3.801 ? 48 hour Tetrahymena pyriformis IGC50. The unit of IGC50 is -log10[(mg/L)/(1000*MW)].
LC50DM:	5.852 ? 48 hour Daphnia magna LC50. The unit of LC50DM is -log10[(mg/L)/(1000*MW)].	LC50FM:	4.549 ? 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
NPO40912	Pleurodema somuncurense	Species	n.a.	n.a.	n.a.	n.a.	n.a.	PMID[32134261]

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

Activity Type	# Activity
Activity	4
MIC	2

Activity Type	# Activity
Lipid	3
Cell line	1
Organism	2

Molecular-level activity

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT21750	Lipid	Lipid bilayer	n.a.	Activity	=	36.0	mV	PMID[32134261]
NPT21750	Lipid	Lipid bilayer	n.a.	Activity	=	100.0	%	PMID[32134261]
NPT21750	Lipid	Lipid bilayer	n.a.	Activity	=	20.0	%	PMID[32134261]

In vitro activity

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT20950	Cell line	Erythrocyte	n.a.	Activity	<	5.0	%	PMID[32134261]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	360000.0	nM	PMID[32134261]
NPT19	Organism	Escherichia coli	Escherichia coli	MIC	=	180000.0	nM	PMID[32134261]

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 NPC484874 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	28465
0.1-0.2	19992
0.2-0.3	976
0.3-0.4	263
0.4-0.5	118
0.5-0.6	36
0.6-0.7	5
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
0.7	Intermediate Similarity	NPC484875
0.6522	Remote Similarity	NPC325976
0.6522	Remote Similarity	NPC326363
0.6357	Remote Similarity	NPC489555
0.6241	Remote Similarity	NPC479574
0.6012	Remote Similarity	NPC320968
0.5865	Remote Similarity	NPC110602
0.5865	Remote Similarity	NPC479071
0.576	Remote Similarity	NPC267237
0.5714	Remote Similarity	NPC477635
0.565	Remote Similarity	NPC486506
0.565	Remote Similarity	NPC485247
0.565	Remote Similarity	NPC486514
0.5645	Remote Similarity	NPC489512
0.5615	Remote Similarity	NPC479083
0.5556	Remote Similarity	NPC479082
0.5532	Remote Similarity	NPC75726
0.5512	Remote Similarity	NPC486528
0.5481	Remote Similarity	NPC31385
0.5405	Remote Similarity	NPC329843
0.5357	Remote Similarity	NPC479065
0.5352	Remote Similarity	NPC479066
0.5324	Remote Similarity	NPC162860
0.529	Remote Similarity	NPC54420
0.5263	Remote Similarity	NPC486517
0.5252	Remote Similarity	NPC479572
0.5252	Remote Similarity	NPC479568
0.5252	Remote Similarity	NPC479573
0.5252	Remote Similarity	NPC479566
0.5252	Remote Similarity	NPC479567
0.5252	Remote Similarity	NPC479569
0.5252	Remote Similarity	NPC479571
0.5243	Remote Similarity	NPC479128
0.5243	Remote Similarity	NPC485244
0.5214	Remote Similarity	NPC479570
0.5175	Remote Similarity	NPC479076
0.5169	Remote Similarity	NPC479141
0.5153	Remote Similarity	NPC75634
0.5152	Remote Similarity	NPC489625
0.5109	Remote Similarity	NPC328649
0.5033	Remote Similarity	NPC125597
0.5027	Remote Similarity	NPC486515

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC484874 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.5 or Top200).

range	Tanimoto Coefficient
0-0.1	4278
0.1-0.2	4633
0.2-0.3	192
0.3-0.4	31
0.4-0.5	13
0.5-0.6	3
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
0.5903	Remote Similarity	NPD8493	Clinical (unspecified phase)
0.5778	Remote Similarity	NPD8405	Pre-clinical
0.5074	Remote Similarity	NPD7948	Phase 1

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