NPASS Compound

Natural Product: NPC579590

Natural Product ID	NPC579590
Common Name ? The InCHIKey will be temporarily assigned as the "Common Name" if no IUPAC name or alternative short name is available.	zeta-Carotene
IUPAC Name	2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,10,12,14,16,18,20,22,26,30-undecaene
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 100 99 0 0 0 0 0 0 0 0999 V2000 12.8597 -2.7481 -2.9143 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3794 -1.3208 -3.0139 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3300 -0.2821 -2.5578 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2026 -1.0120 -3.5027 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6522 0.3561 -3.6342 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2825 0.3045 -2.8810 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6425 -0.2089 -1.5385 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5397 0.6463 -0.6654 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1660 -1.3588 -1.0577 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2172 -2.2412 -1.7795 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2763 -2.8812 -0.7873 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5704 -1.9510 0.0420 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3284 -1.0850 1.0385 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2583 -1.7674 0.1116 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2864 -2.4453 -0.6286 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9838 -2.2586 -0.5131 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2290 -1.4049 0.3258 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7601 -0.4340 1.3458 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8677 -1.3853 0.2817 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0311 -2.0916 -0.4725 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5601 -1.7385 -0.2814 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4007 -0.7633 0.6333 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3129 -0.0800 1.3197 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7158 0.9527 2.2844 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7379 -0.1783 1.2376 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4687 0.5944 2.0519 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8997 0.5910 2.0599 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4925 1.4031 2.9584 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7134 2.2349 3.8736 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0027 1.5171 3.0204 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6273 0.6733 1.9586 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0965 0.6663 1.9194 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.8486 1.7092 1.5640 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2269 2.9884 1.1847 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.3090 1.5462 1.4559 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.7761 1.8605 0.0124 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.0964 0.9285 -0.8877 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.3632 1.3562 -1.9068 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6606 0.3265 -2.7888 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1635 2.7455 -2.2380 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6100 -3.3186 -3.8368 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3607 -3.2355 -2.0400 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9523 -2.8227 -2.7346 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9642 -0.0238 -3.4583 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9862 -0.6556 -1.7189 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8209 0.6429 -2.3057 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5809 -1.8656 -3.8206 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3268 0.4714 -4.7158 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2490 1.1822 -3.3578 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6235 -0.3803 -3.3966 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9181 1.3578 -2.8567 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8530 1.5523 -1.2096 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9642 1.0298 0.2220 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4063 0.0715 -0.3332 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4966 -1.7081 -0.0781 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5305 -1.6769 -2.4719 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7878 -3.0071 -2.3894 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6016 -3.6293 -1.3148 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9381 -3.5696 -0.1480 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0038 -1.6717 1.6666 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7285 -0.2401 0.5061 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5527 -0.6342 1.7508 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9458 -0.9986 0.8139 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6160 -3.2026 -1.3867 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3523 -2.8939 -1.2172 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2904 0.3783 0.8677 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8522 0.0499 1.9013 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2803 -0.9310 2.1622 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5276 -0.7061 1.0993 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1255 -2.8230 -1.2137 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7119 -2.4427 -0.9509 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4325 -0.2305 0.8519 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6754 1.2024 1.8571 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2860 1.8469 2.2333 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6015 0.5055 3.2768 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2719 -0.8260 0.5653 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9625 1.2400 2.7548 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4783 -0.0307 1.3924 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2520 3.0526 3.2734 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3891 2.7169 4.6454 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9573 1.6463 4.4284 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2975 1.1756 4.0313 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2207 2.5852 2.8369 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2842 -0.3936 2.1883 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2164 0.8508 0.9272 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6556 -0.2548 2.1944 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8647 3.5811 0.4899 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1047 3.6064 2.1254 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2350 2.8738 0.7021 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.8380 2.2074 2.1236 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.5898 0.4688 1.5772 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.8657 1.6332 0.0426 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.7105 2.9259 -0.1988 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.2018 -0.1372 -0.7038 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5987 0.3261 -2.4009 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6699 0.5488 -3.8371 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0522 -0.6766 -2.4961 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.5508 2.9401 -3.3126 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.6112 3.5160 -1.6315 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0506 3.0359 -2.2626 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 2 3 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 7 9 2 3 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 12 14 2 3 14 15 1 0 15 16 2 3 16 17 1 0 17 18 1 0 17 19 2 3 19 20 1 0 20 21 2 3 21 22 1 0 22 23 2 3 23 24 1 0 23 25 1 0 25 26 2 3 26 27 1 0 27 28 2 3 28 29 1 0 28 30 1 0 30 31 1 0 31 32 1 0 32 33 2 3 33 34 1 0 33 35 1 0 35 36 1 0 36 37 1 0 37 38 2 3 38 39 1 0 38 40 1 0 1 41 1 0 1 42 1 0 1 43 1 0 3 44 1 0 3 45 1 0 3 46 1 0 4 47 1 0 5 48 1 0 5 49 1 0 6 50 1 0 6 51 1 0 8 52 1 0 8 53 1 0 8 54 1 0 9 55 1 0 10 56 1 0 10 57 1 0 11 58 1 0 11 59 1 0 13 60 1 0 13 61 1 0 13 62 1 0 14 63 1 0 15 64 1 0 16 65 1 0 18 66 1 0 18 67 1 0 18 68 1 0 19 69 1 0 20 70 1 0 21 71 1 0 22 72 1 0 24 73 1 0 24 74 1 0 24 75 1 0 25 76 1 0 26 77 1 0 27 78 1 0 29 79 1 0 29 80 1 0 29 81 1 0 30 82 1 0 30 83 1 0 31 84 1 0 31 85 1 0 32 86 1 0 34 87 1 0 34 88 1 0 34 89 1 0 35 90 1 0 35 91 1 0 36 92 1 0 36 93 1 0 37 94 1 0 39 95 1 0 39 96 1 0 39 97 1 0 40 98 1 0 40 99 1 0 40100 1 0 M END

Standard InCHIKey	BIWLELKAFXRPDE-UHFFFAOYSA-N
Standard InCHI	InChI=1S/C40H60/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h11-12,15-16,19-22,25-30H,13-14,17-18,23-24,31-32H2,1-10H3
SMILES	CC(C)=CCCC(C)=CCCC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)CCC=C(C)CCC=C(C)C

Calculated Properties

Physi-Chem Properties

Molecular Weight:	540.47	Volume:	671.395 ? Van der Waals volume.
Dense:	0.805	LogP:	15.005 ? The logarithm of the n-octanol/water distribution coefficients.
logD7.4:	7.958 ? The logarithm of the n-octanol/water distribution coefficient at pH=7.4.	LogS:	-11.102 ? The logarithm of aqueous solubility value.
Rotatable Bonds:	18.0	Rigid Bonds:	11.0
TPSA:	0.0 ? Topological Polar Surface Area.	H-Bond Acceptor:	0.0
H-Bond Donor:	0.0	Rings:	0.0
Heavy Atoms:	0.0

MedChem Properties

QED Drug-Likeness Score:	0.12	GASA:	0.0 ? GASA represents the probability of being difficult to synthesize, ranging from 0 to 1.
Synthetic Accessibility Score:	3.48	Fsp³:	0.45
MCE-18:	0.0 ? MCE-18 stands for medicinal chemistry evolution.MCE-18≥45 is considered a suitable value.	Lipinski Rule-of-5:	Accepted
Pfizer Rule:	Accepted	GSK Rule:	Accepted
Golden Triangle Rule:	Accepted	BMS Rule:	1
Chelating Alert:	0	PAINS Alert:	0
Colloidal aggregators:	1.0	Fluc inhibitor:	0.666 ? The fluc inhibitor value is the probability of being fLuc inhibitors, within the range of 0 to 1.
Blue fluorescence:	0.0 ? The blue fluorescence value is the probability of being blue fluorescence, within the range of 0 to 1	Green fluorescence:	0.007 ? The green fluorescence value is the probability of being green fluorescence, within the range of 0 to 1
Reactive compounds:	0.672	Promiscuous compounds:	0.072

ADMET Properties (ADMETlab3.0)

ADMET: Absorption

Caco-2 Permeability:	-4.752	MDCK Permeability:	-4.729
Pgp-inhibitor:	1.0	Pgp-substrate:	0.355
PAMPA:	0.046 ? 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%):	0.007	30% Bioavailability (F30%):	0.011
50% Bioavailability (F50%):	0.882

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.994	MRP1:	0.999
Plasma Protein Binding (PPB):	96.949%	Volume Distribution (VD):	0.179
Fu:	2.761% ? The fraction unbound in plasms.	OATP1B1 inhibitor:	0.999
OATP1B3 inhibitor:	0.466	BCRP inhibitor:	0.008
BSEP inhibitor:	1.0

ADMET: Metabolism

CYP1A2-inhibitor:	0.582	CYP1A2-substrate:	0.979
CYP2C19-inhibitor:	0.999	CYP2C19-substrate:	0.001
CYP2C9-inhibitor:	0.989	CYP2C9-substrate:	0.002
CYP2D6-inhibitor:	0.977	CYP2D6-substrate:	0.911
CYP3A4-inhibitor:	0.006	CYP3A4-substrate:	1.0
CYP2B6-substrate:	0.87	CYP2C8-inhibitor:	0.96
HLM stability:	0.994 ? 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):

9.525

Half-life (T1/2):

0.339

ADMET: Toxicity

hERG Blockers:	0.282	hERG Blockers (10um):	0.722
Human Hepatotoxicity (H-HT):	0.298	Drug-induced Liver Injury (DILI):	0.029
AMES Toxicity:	0.131	Rat Oral Acute Toxicity:	0.202
Maximum Recommended Daily Dose:	0.296	Skin Sensitization:	1.0
Carcinogencity:	0.414	Eye Corrosion:	0.791
Eye Irritation:	0.964	Respiratory Toxicity:	0.915
Drug-induced Neurotoxicity:	0.71	Ototoxicity:	0.234
Hematotoxicity:	0.203	Drug-induced Nephrotoxicity:	0.593
Genotoxicity:	0.001	RPMI-8226 Immunitoxicity:	0.099
A549 Cytotoxicity:	0.23	Hek293 Cytotoxicity:	0.096
BCF:	2.741 ? 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:	6.126 ? 48 hour Tetrahymena pyriformis IGC50. The unit of IGC50 is -log10[(mg/L)/(1000*MW)].
LC50DM:	7.717 ? 48 hour Daphnia magna LC50. The unit of LC50DM is -log10[(mg/L)/(1000*MW)].	LC50FM:	9.005 ? 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
NPO7269	Aronia melanocarpa	Species	Rosaceae	Eukaryota	Seeds	n.a.		DOI[10.1002/(SICI)1097-0010(199909)79:12<1620::AID-JSFA410>3.0.CO;2-G]
NPO1515	Lonicera japonica	Species	Caprifoliaceae	Eukaryota	Flowers	n.a.	n.a.	DOI[10.1002/elan.200403102]
NPO16501.2	Capsicum annuum	Under-species	n.a.	n.a.	n.a.	n.a.	n.a.	DOI[10.1007/BF00232372]
NPO15810	Zea mays	Species	Poaceae	Eukaryota	n.a.	n.a.	n.a.	DOI[10.1007/BF00714468]
NPO7269	Aronia melanocarpa	Species	Rosaceae	Eukaryota	Fruits	n.a.		DOI[10.1007/s00217-002-0656-1]
NPO7269	Aronia melanocarpa	Species	Rosaceae	Eukaryota	Fruits	n.a.		DOI[10.1007/s00217-015-2561-4]
NPO163	Daucus carota	Species	Apiaceae	Eukaryota		n.a.	n.a.	DOI[10.1016/0045-6535(91)90110-Y]
NPO163	Daucus carota	Species	Apiaceae	Eukaryota	n.a.	n.a.	n.a.	DOI[10.1016/j.abb.2017.09.009]
NPO7269	Aronia melanocarpa	Species	Rosaceae	Eukaryota	n.a.	n.a.		DOI[10.1016/j.foodchem.2007.07.014]
NPO7269	Aronia melanocarpa	Species	Rosaceae	Eukaryota	n.a.	n.a.		DOI[10.1016/j.foodchem.2010.05.061]
NPO7269	Aronia melanocarpa	Species	Rosaceae	Eukaryota	Fruits	n.a.		DOI[10.1016/j.foodchem.2010.05.061]
NPO1515	Lonicera japonica	Species	Caprifoliaceae	Eukaryota	Flowers	n.a.	n.a.	DOI[10.1016/j.foodchem.2012.02.124]
NPO7269	Aronia melanocarpa	Species	Rosaceae	Eukaryota	Fruits	n.a.		DOI[10.1016/j.indcrop.2013.08.051]
NPO16501.2	Capsicum annuum	Under-species	n.a.	n.a.	n.a.	n.a.	n.a.	DOI[10.1016/j.jarmap.2018.11.004]
NPO163	Daucus carota	Species	Apiaceae	Eukaryota	n.a.	n.a.	n.a.	DOI[10.1016/j.jfca.2004.07.004]
NPO163	Daucus carota	Species	Apiaceae	Eukaryota	n.a.	n.a.	n.a.	DOI[10.1016/j.jfca.2005.08.001]
NPO31303	Solanum lycopersicum	Species	Solanaceae	Eukaryota	n.a.	n.a.	n.a.	DOI[10.1016/j.jfca.2005.08.001]
NPO163	Daucus carota	Species	Apiaceae	Eukaryota	n.a.	retail stores, supermarkets and market stalls in Forssa and in the Helsinki area	2003Ã¢â‚¬â€œ2005	DOI[10.1016/j.jfca.2006.05.007]
NPO31303	Solanum lycopersicum	Species	Solanaceae	Eukaryota	n.a.	retail stores, supermarkets and market stalls in Forssa and in the Helsinki area	2003Ã¢â‚¬â€œ2005	DOI[10.1016/j.jfca.2006.05.007]
NPO31303	Solanum lycopersicum	Species	Solanaceae	Eukaryota	n.a.	n.a.	n.a.	DOI[10.1016/j.jplph.2011.12.019]
NPO7269	Aronia melanocarpa	Species	Rosaceae	Eukaryota	n.a.	n.a.		DOI[10.1016/j.ssnmr.2006.05.001]
NPO7269	Aronia melanocarpa	Species	Rosaceae	Eukaryota	Fruits	n.a.		DOI[10.1016/j.yclnex.2017.01.002; 10.31989/ffhd.v6i3.245]DOI[10.1016/j.yclnex.2017.01.002; 10.31989/ffhd.v6i3.245]
NPO163	Daucus carota	Species	Apiaceae	Eukaryota	n.a.	n.a.	n.a.	DOI[10.1016/S0885-5765(05)80069-4]
NPO16501.2	Capsicum annuum	Under-species	n.a.	n.a.	n.a.	n.a.	Granola: the 1999 growing season	DOI[10.1016/S0956-7135(03)00077-X]
NPO21818	Vaccinium macrocarpon	Species	Ericaceae	Eukaryota	Fruit	n.a.	n.a.	DOI[10.1016/S0963-9969(99)00095-2]
NPO15810	Zea mays	Species	Poaceae	Eukaryota		n.a.	n.a.	DOI[10.1021/jf00055a023]
NPO7269	Aronia melanocarpa	Species	Rosaceae	Eukaryota	Fruits	n.a.		DOI[10.1080/09064710.2011.598543]
NPO31303	Solanum lycopersicum	Species	Solanaceae	Eukaryota	n.a.	n.a.	n.a.	DOI[10.1093/jxb/erx356]
NPO7269	Aronia melanocarpa	Species	Rosaceae	Eukaryota	Fruits	n.a.		DOI[10.1111/j.1365-2621.1989.tb04709.x]
NPO7269	Aronia melanocarpa	Species	Rosaceae	Eukaryota	Fruits	n.a.		DOI[10.1111/j.1745-4530.2009.00507.x]
NPO7269	Aronia melanocarpa	Species	Rosaceae	Eukaryota	Fruits	n.a.		DOI[10.15835/NBHA4017181]
NPO7269	Aronia melanocarpa	Species	Rosaceae	Eukaryota	Fruits	n.a.		DOI[10.17221/540/2012-CJFS]
NPO7269	Aronia melanocarpa	Species	Rosaceae	Eukaryota	Fruits	n.a.		DOI[10.2137/145960607781635822]
NPO7269	Aronia melanocarpa	Species	Rosaceae	Eukaryota	Fruits	n.a.		DOI[10.2478/aoas-2014-0072]
NPO7269	Aronia melanocarpa	Species	Rosaceae	Eukaryota	Fruits	n.a.		DOI[10.3136/NSKKK.48.606]
NPO7269	Aronia melanocarpa	Species	Rosaceae	Eukaryota	Fruits	n.a.		DOI[10.3390/agriculture2030244]
NPO163	Daucus carota	Species	Apiaceae	Eukaryota	n.a.	n.a.	1996-Sep	PMID[10352947]
NPO31303	Solanum lycopersicum	Species	Solanaceae	Eukaryota	n.a.	n.a.	1996-Sep	PMID[10352947]
NPO21818	Vaccinium macrocarpon	Species	Ericaceae	Eukaryota	Ripe fruits	n.a.	n.a.	PMID[11000024]
NPO1515	Lonicera japonica	Species	Caprifoliaceae	Eukaryota	Flowers	n.a.	n.a.	PMID[11077184]
NPO6092	Symphyocladia latiuscula	Species	Rhodomelaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[11141124]
NPO15810	Zea mays	Species	Poaceae	Eukaryota	n.a.	seed	n.a.	PMID[11539687]
NPO3699	Acacia aulacocarpa	Species	Fabaceae	Eukaryota	n.a.	leaf	n.a.	PMID[11735581]
NPO16501.2	Capsicum annuum	Under-species	n.a.	n.a.	seeds	n.a.	n.a.	PMID[12105963]
NPO15810	Zea mays	Species	Poaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[12713418]
NPO31303	Solanum lycopersicum	Species	Solanaceae	Eukaryota	n.a.	Himeji City, Japan	n.a.	PMID[15053555]
NPO7269	Aronia melanocarpa	Species	Rosaceae	Eukaryota	Fruits	n.a.		PMID[15563205]
NPO6092	Symphyocladia latiuscula	Species	Rhodomelaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[15844965]
NPO163	Daucus carota	Species	Apiaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[15877880]
NPO31303	Solanum lycopersicum	Species	Solanaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[15877880]
NPO28919	Calendula officinalis	Species	Asteraceae	Eukaryota	flowers	n.a.	n.a.	PMID[17190444]
NPO1515	Lonicera japonica	Species	Caprifoliaceae	Eukaryota	Flowers	n.a.	n.a.	PMID[17328234]
NPO6092	Symphyocladia latiuscula	Species	Rhodomelaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[17602526]
NPO31303	Solanum lycopersicum	Species	Solanaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[17764147]
NPO1515	Lonicera japonica	Species	Caprifoliaceae	Eukaryota	Flower buds	n.a.	n.a.	PMID[18321056]
NPO163	Daucus carota	Species	Apiaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[18460139]
NPO31303	Solanum lycopersicum	Species	Solanaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[18460139]
NPO163	Daucus carota	Species	Apiaceae	Eukaryota	n.a.	Northeastern Regional Plant Introduction Station at Geneva	1966, 1967, and 1968 crop seasons	PMID[18460139]
NPO31303	Solanum lycopersicum	Species	Solanaceae	Eukaryota	n.a.	Northeastern Regional Plant Introduction Station at Geneva	1966, 1967, and 1968 crop seasons	PMID[18460139]
NPO15810	Zea mays	Species	Poaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[21080643]
NPO18296	Diospyros kaki	Species	Ebenaceae	Eukaryota	n.a.	calyx	n.a.	PMID[21561086]
NPO15810	Zea mays	Species	Poaceae	Eukaryota	n.a.	husk	n.a.	PMID[21574561]
NPO15810	Zea mays	Species	Poaceae	Eukaryota	n.a.	leaf	n.a.	PMID[21574561]
NPO10856	Passiflora edulis	Species	Passifloraceae	Eukaryota	n.a.	n.a.	n.a.	PMID[21608987]
NPO21818	Vaccinium macrocarpon	Species	Ericaceae	Eukaryota	n.a.	fruit	n.a.	PMID[21648406]
NPO163	Daucus carota	Species	Apiaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[21800857]
NPO163	Daucus carota	Species	Apiaceae	Eukaryota	n.a.	root	n.a.	PMID[21800857]
NPO163	Daucus carota	Species	Apiaceae	Eukaryota	n.a.	exocarp	n.a.	PMID[21800857]
NPO1515	Lonicera japonica	Species	Caprifoliaceae	Eukaryota	n.a.	flower	n.a.	PMID[21804227]
NPO1515	Lonicera japonica	Species	Caprifoliaceae	Eukaryota	n.a.	flower bud	n.a.	PMID[21942812]
NPO1515	Lonicera japonica	Species	Caprifoliaceae	Eukaryota	flower buds	Henan province, China	2005-MAY	PMID[21942812]
NPO27261	Carica papaya	Species	Caricaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[22305790]
NPO1515	Lonicera japonica	Species	Caprifoliaceae	Eukaryota	n.a.	leaf	n.a.	PMID[23265495]
NPO15810	Zea mays	Species	Poaceae	Eukaryota	n.a.	seed	n.a.	PMID[23292602]
NPO28919	Calendula officinalis	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	PMID[23327299]
NPO18296	Diospyros kaki	Species	Ebenaceae	Eukaryota	n.a.	fruit	n.a.	PMID[24086493]
NPO1515	Lonicera japonica	Species	Caprifoliaceae	Eukaryota	Flower buds	n.a.	n.a.	PMID[24279769]
NPO7269	Aronia melanocarpa	Species	Rosaceae	Eukaryota	Fruits	n.a.		PMID[25026919]
NPO7269	Aronia melanocarpa	Species	Rosaceae	Eukaryota	Fruits	n.a.		PMID[25977015]
NPO7269	Aronia melanocarpa	Species	Rosaceae	Eukaryota	Fruits	n.a.		PMID[26351516]
NPO7269	Aronia melanocarpa	Species	Rosaceae	Eukaryota	Fruits	n.a.		PMID[27556441]
NPO163	Daucus carota	Species	Apiaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[2831703]
NPO16501.2	Capsicum annuum	Under-species	n.a.	n.a.	n.a.	n.a.	n.a.	PMID[2831703]
NPO31303	Solanum lycopersicum	Species	Solanaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[2831703]
NPO15810	Zea mays	Species	Poaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[29762032]
NPO7269	Aronia melanocarpa	Species	Rosaceae	Eukaryota	Fruits	Schirgiswalde, Germany	2008-Aug	PMID[31206724]
NPO7269	Aronia melanocarpa	Species	Rosaceae	Eukaryota	Fruits	Cracow, Poland	2008-Sep	PMID[31206724]
NPO7269	Aronia melanocarpa	Species	Rosaceae	Eukaryota	Fruits	Schirgiswalde, Germany	2008-Sep	PMID[31206724]
NPO7269	Aronia melanocarpa	Species	Rosaceae	Eukaryota	Fruits	Schirgiswalde, Germany	2008-Oct	PMID[31206724]
NPO7269	Aronia melanocarpa	Species	Rosaceae	Eukaryota	Fruits	n.a.		PMID[31619015]
NPO27261	Carica papaya	Species	Caricaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[36235241]
NPO18296	Diospyros kaki	Species	Ebenaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[37324556]
NPO28919	Calendula officinalis	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	PMID[37570937]
NPO31303	Solanum lycopersicum	Species	Solanaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[37980871]
NPO7269	Aronia melanocarpa	Species	Rosaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[38893452]
NPO27261	Carica papaya	Species	Caricaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[38986200]
NPO163	Daucus carota	Species	Apiaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[6821187]
NPO15810	Zea mays	Species	Poaceae	Eukaryota	n.a.	pollen	n.a.	PMID[8987503]
NPO7269	Aronia melanocarpa	Species	Rosaceae	Eukaryota	Flowers	n.a.		PMID[9301422]
NPO7269	Aronia melanocarpa	Species	Rosaceae	Eukaryota	Fruits	n.a.		PMID[9301422]
NPO6447	Kopsia teoi	Species	Apocynaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[9544563]
NPO27261	Carica papaya	Species	Caricaceae	Eukaryota	n.a.	n.a.	n.a.	Database[Article]
NPO3699	Acacia aulacocarpa	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO8418	Anemone flaccida	Species	Ranunculaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO471	Ardisia neriifolia	Species	Primulaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO7269	Aronia melanocarpa	Species	Rosaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO3853	Aspidosperma subincanum	Species	Apocynaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO9503	Averrhoa carambola	Species	Oxalidaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO28095	Boronia megastigma	Species	Rutaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO28919	Calendula officinalis	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO16501.2	Capsicum annuum	Under-species	n.a.	n.a.	n.a.	n.a.	n.a.	Database[COCONUT]
NPO27261	Carica papaya	Species	Caricaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO8970	Citrullus lanatus	Species	Cucurbitaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO30772	Citrullus vulgaris	Species	Cucurbitaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO6237	Cryptocarya aschersoniana	Species	Lauraceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO2342	Cytisus scoparius	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO163	Daucus carota	Species	Apiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO18296	Diospyros kaki	Species	Ebenaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO5196	Eupatorium argentinum	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO7569	Guatteria boliviana	Species	Annonaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO60770	Ipomoea batatas Lam.	Genus	Convolvulaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO6729	Juniperus brevifolia	Species	Cupressaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO1515	Lonicera japonica	Species	Caprifoliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO19948	Neolentinus lepideus	Species	Gloeophyllaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO49044	Oscillantoria rubescens	n.a.	n.a.	n.a.	n.a.	n.a.	n.a.	Database[COCONUT]
NPO10856	Passiflora edulis	Species	Passifloraceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO5155	Peritassa compta	Species	Celastraceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO4823	Psiadia dentata	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO3597	Rheedia acuminata	Species	Clusiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO59098	Rhizobium lupini	Species	Nitrobacteraceae	Bacteria	n.a.	n.a.	n.a.	Database[COCONUT]
NPO31303	Solanum lycopersicum	Species	Solanaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO6092	Symphyocladia latiuscula	Species	Rhodomelaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO21818	Vaccinium macrocarpon	Species	Ericaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO15810	Zea mays	Species	Poaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO54423	Anabaena sp. Strain PCC7120	Genus	Nostocaceae	Bacteria	n.a.	n.a.	n.a.	Database[COCONUT]
NPO8762	Brickellia cylindracea	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO43309	Calendula spp.	Genus	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO5289	Calocephalus citreus	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO11306	Crotalaria medicaginea	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO163.1	Daucus carota var. sativa	Varieties	Apiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO12053	Eria alba	Species	Orchidaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO621	Eria floribunda	Species	Orchidaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO26187	Fritillaria stenanthera	Species	Liliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO6052	Genista pichisermolliana	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO6447	Kopsia teoi	Species	Apocynaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO12164	Monnieria trifolia	n.a.	n.a.	n.a.	n.a.	n.a.	n.a.	Database[COCONUT]
NPO10089	Polyalthia barnesii	Species	Annonaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO9852	Polyporus pargamenus	Species	Polyporaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO12374	Psychotria st	Species	Rubiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO7108	Rubus lambertianus	Species	Rosaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO51945	Scenedesmus obliquus	Species	Scenedesmaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO12280	Sidastrum burrerense	Species	Malvaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO61639	Staphylococcus aureus	Species	Staphylococcaceae	Bacteria	n.a.	n.a.	n.a.	Database[COCONUT]
NPO9464	Stevia paniculata	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO10968	Striga lutea	Species	Orobanchaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO49156	Synechococcus sp. strain PCC7942	Genus	Synechococcaceae	Bacteria	n.a.	n.a.	n.a.	Database[COCONUT]
NPO62174	Synechocystis sp. strain PC6803	Genus	Merismopediaceae	Bacteria	n.a.	n.a.	n.a.	Database[COCONUT]
NPO15185	Yucca recurvifolia	Species	Asparagaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO31303	Solanum lycopersicum	Species	Solanaceae	Eukaryota		n.a.	n.a.	Database[FooDB]
NPO15810	Zea mays	Species	Poaceae	Eukaryota		n.a.	n.a.	Database[FooDB]
NPO9503	Averrhoa carambola	Species	Oxalidaceae	Eukaryota		n.a.	n.a.	Database[FooDB]
NPO27261	Carica papaya	Species	Caricaceae	Eukaryota		n.a.	n.a.	Database[FooDB]
NPO8970	Citrullus lanatus	Species	Cucurbitaceae	Eukaryota		n.a.	n.a.	Database[FooDB]
NPO163	Daucus carota	Species	Apiaceae	Eukaryota		n.a.	n.a.	Database[FooDB]
NPO10856	Passiflora edulis	Species	Passifloraceae	Eukaryota		n.a.	n.a.	Database[FooDB]
NPO15810	Zea mays	Species	Poaceae	Eukaryota	Cob	n.a.	n.a.	Database[FooDB]
NPO10856	Passiflora edulis	Species	Passifloraceae	Eukaryota	Fruit	n.a.	n.a.	Database[FooDB]
NPO9503	Averrhoa carambola	Species	Oxalidaceae	Eukaryota	Fruit	n.a.	n.a.	Database[FooDB]
NPO27261	Carica papaya	Species	Caricaceae	Eukaryota	Fruit	n.a.	n.a.	Database[FooDB]
NPO8970	Citrullus lanatus	Species	Cucurbitaceae	Eukaryota	Fruit	n.a.	n.a.	Database[FooDB]
NPO31303	Solanum lycopersicum	Species	Solanaceae	Eukaryota	Fruit	n.a.	n.a.	Database[FooDB]
NPO21818	Vaccinium macrocarpon	Species	Ericaceae	Eukaryota	Fruit	n.a.	n.a.	Database[FooDB]
NPO15810	Zea mays	Species	Poaceae	Eukaryota	Fruit	n.a.	n.a.	Database[FooDB]
NPO10856	Passiflora edulis	Species	Passifloraceae	Eukaryota	Fruit Juice	n.a.	n.a.	Database[FooDB]
NPO15810	Zea mays	Species	Poaceae	Eukaryota	Husk Essent. Oil	n.a.	n.a.	Database[FooDB]
NPO27261	Carica papaya	Species	Caricaceae	Eukaryota	Latex Exudate	n.a.	n.a.	Database[FooDB]
NPO27261	Carica papaya	Species	Caricaceae	Eukaryota	Leaf	n.a.	n.a.	Database[FooDB]
NPO163	Daucus carota	Species	Apiaceae	Eukaryota	Leaf	n.a.	n.a.	Database[FooDB]
NPO31303	Solanum lycopersicum	Species	Solanaceae	Eukaryota	Leaf	n.a.	n.a.	Database[FooDB]
NPO15810	Zea mays	Species	Poaceae	Eukaryota	Oil	n.a.	n.a.	Database[FooDB]
NPO163	Daucus carota	Species	Apiaceae	Eukaryota	Plant	n.a.	n.a.	Database[FooDB]
NPO15810	Zea mays	Species	Poaceae	Eukaryota	Plant	n.a.	n.a.	Database[FooDB]
NPO15810	Zea mays	Species	Poaceae	Eukaryota	Pollen Or Spore	n.a.	n.a.	Database[FooDB]
NPO163	Daucus carota	Species	Apiaceae	Eukaryota	Root	n.a.	n.a.	Database[FooDB]
NPO31303	Solanum lycopersicum	Species	Solanaceae	Eukaryota	Root	n.a.	n.a.	Database[FooDB]
NPO15810	Zea mays	Species	Poaceae	Eukaryota	Root	n.a.	n.a.	Database[FooDB]
NPO10856	Passiflora edulis	Species	Passifloraceae	Eukaryota	Seed	n.a.	n.a.	Database[FooDB]
NPO27261	Carica papaya	Species	Caricaceae	Eukaryota	Seed	n.a.	n.a.	Database[FooDB]
NPO8970	Citrullus lanatus	Species	Cucurbitaceae	Eukaryota	Seed	n.a.	n.a.	Database[FooDB]
NPO163	Daucus carota	Species	Apiaceae	Eukaryota	Seed	n.a.	n.a.	Database[FooDB]
NPO15810	Zea mays	Species	Poaceae	Eukaryota	Seed	n.a.	n.a.	Database[FooDB]
NPO15810	Zea mays	Species	Poaceae	Eukaryota	Seed Essent. Oil	n.a.	n.a.	Database[FooDB]
NPO163	Daucus carota	Species	Apiaceae	Eukaryota	Shoot	n.a.	n.a.	Database[FooDB]
NPO31303	Solanum lycopersicum	Species	Solanaceae	Eukaryota	Shoot	n.a.	n.a.	Database[FooDB]
NPO21818	Vaccinium macrocarpon	Species	Ericaceae	Eukaryota	Shoot	n.a.	n.a.	Database[FooDB]
NPO15810	Zea mays	Species	Poaceae	Eukaryota	Shoot	n.a.	n.a.	Database[FooDB]
NPO15810	Zea mays	Species	Poaceae	Eukaryota	Silk Essent. Oil	n.a.	n.a.	Database[FooDB]
NPO15810	Zea mays	Species	Poaceae	Eukaryota	Silk Stigma Style	n.a.	n.a.	Database[FooDB]
NPO15810	Zea mays	Species	Poaceae	Eukaryota	Stem	n.a.	n.a.	Database[FooDB]
NPO163	Daucus carota	Species	Apiaceae	Eukaryota	Tissue Culture	n.a.	n.a.	Database[FooDB]
NPO21818	Vaccinium macrocarpon	Species	Ericaceae	Eukaryota		n.a.	n.a.	Database[FooDB]
NPO7269	Aronia melanocarpa	Species	Rosaceae	Eukaryota		n.a.	n.a.	Database[FooDB]
NPO163	Daucus carota	Species	Apiaceae	Eukaryota	Fruit	n.a.	n.a.	Database[FooDB]
NPO10856	Passiflora edulis	Species	Passifloraceae	Eukaryota	n.a.	n.a.		Database[FooDB]
NPO163	Daucus carota	Species	Apiaceae	Eukaryota	Roots	n.a.		Database[FooDB]
NPO16501.2	Capsicum annuum	Under-species	n.a.	n.a.	n.a.	n.a.		Database[FooDB]
NPO21818	Vaccinium macrocarpon	Species	Ericaceae	Eukaryota	Fruits	n.a.		Database[FooDB]
NPO27261	Carica papaya	Species	Caricaceae	Eukaryota	n.a.	n.a.		Database[FooDB]
NPO31303	Solanum lycopersicum	Species	Solanaceae	Eukaryota	n.a.	n.a.		Database[FooDB]
NPO9503	Averrhoa carambola	Species	Oxalidaceae	Eukaryota	n.a.	n.a.		Database[FooDB]
NPO18296	Diospyros kaki	Species	Ebenaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO1515	Lonicera japonica	Species	Caprifoliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO163	Daucus carota	Species	Apiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO28919	Calendula officinalis	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO2342	Cytisus scoparius	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO30772	Citrullus vulgaris	Species	Cucurbitaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO163.1	Daucus carota var. sativa	Varieties	Apiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO31303	Solanum lycopersicum	Species	Solanaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO27261	Carica papaya	Species	Caricaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO15810	Zea mays	Species	Poaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO10856	Passiflora edulis	Species	Passifloraceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO3853	Aspidosperma subincanum	Species	Apocynaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO21818	Vaccinium macrocarpon	Species	Ericaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO9503	Averrhoa carambola	Species	Oxalidaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO10856	Passiflora edulis	Species	Passifloraceae	Eukaryota	Fruits	n.a.		Database[Phenol-Explorer]
NPO163	Daucus carota	Species	Apiaceae	Eukaryota	n.a.	n.a.		Database[Phenol-Explorer]
NPO16501.2	Capsicum annuum	Under-species	n.a.	n.a.	n.a.	n.a.		Database[Phenol-Explorer]
NPO21818	Vaccinium macrocarpon	Species	Ericaceae	Eukaryota	Fruits	n.a.		Database[Phenol-Explorer]
NPO27261	Carica papaya	Species	Caricaceae	Eukaryota	Fruits	n.a.		Database[Phenol-Explorer]
NPO31303	Solanum lycopersicum	Species	Solanaceae	Eukaryota	n.a.	n.a.		Database[Phenol-Explorer]
NPO7269	Aronia melanocarpa	Species	Rosaceae	Eukaryota	Fruits	n.a.		Database[Phenol-Explorer]
NPO1515	Lonicera japonica	Species	Caprifoliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO18296	Diospyros kaki	Species	Ebenaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO27261	Carica papaya	Species	Caricaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO2342	Cytisus scoparius	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO15810	Zea mays	Species	Poaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO10856	Passiflora edulis	Species	Passifloraceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO163	Daucus carota	Species	Apiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO7569	Guatteria boliviana	Species	Annonaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO163.1	Daucus carota var. sativa	Varieties	Apiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO8418	Anemone flaccida	Species	Ranunculaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO9503	Averrhoa carambola	Species	Oxalidaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO28919	Calendula officinalis	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO21818	Vaccinium macrocarpon	Species	Ericaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO19948	Neolentinus lepideus	Species	Gloeophyllaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO3853	Aspidosperma subincanum	Species	Apocynaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO4823	Psiadia dentata	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO30772	Citrullus vulgaris	Species	Cucurbitaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO21818	Vaccinium macrocarpon	Species	Ericaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO15810	Zea mays	Species	Poaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO163	Daucus carota	Species	Apiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO1515	Lonicera japonica	Species	Caprifoliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO31303	Solanum lycopersicum	Species	Solanaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO18296	Diospyros kaki	Species	Ebenaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO2342	Cytisus scoparius	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO27261	Carica papaya	Species	Caricaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO163	Daucus carota	Species	Apiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO18296	Diospyros kaki	Species	Ebenaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO1515	Lonicera japonica	Species	Caprifoliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO15810	Zea mays	Species	Poaceae	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]
NPO3853	Aspidosperma subincanum	Species	Apocynaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO6729	Juniperus brevifolia	Species	Cupressaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO6237	Cryptocarya aschersoniana	Species	Lauraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO4823	Psiadia dentata	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO6447	Kopsia teoi	Species	Apocynaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO2342	Cytisus scoparius	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO1515	Lonicera japonica	Species	Caprifoliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO19948	Neolentinus lepideus	Species	Gloeophyllaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO8418	Anemone flaccida	Species	Ranunculaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO5155	Peritassa compta	Species	Celastraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO5196	Eupatorium argentinum	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO7569	Guatteria boliviana	Species	Annonaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO10089	Polyalthia barnesii	Species	Annonaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO3699	Acacia aulacocarpa	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO12280	Sidastrum burrerense	Species	Malvaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO15185	Yucca recurvifolia	Species	Asparagaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO6052	Genista pichisermolliana	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO471	Ardisia neriifolia	Species	Primulaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO3597	Rheedia acuminata	Species	Clusiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO621	Eria floribunda	Species	Orchidaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO8762	Brickellia cylindracea	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO6092	Symphyocladia latiuscula	Species	Rhodomelaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO9503	Averrhoa carambola	Species	Oxalidaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO12053	Eria alba	Species	Orchidaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO9464	Stevia paniculata	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO11306	Crotalaria medicaginea	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO15810	Zea mays	Species	Poaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO27261	Carica papaya	Species	Caricaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO28095	Boronia megastigma	Species	Rutaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO9852	Polyporus pargamenus	Species	Polyporaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO10856	Passiflora edulis	Species	Passifloraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO12164	Monnieria trifolia	n.a.	n.a.	n.a.	n.a.	n.a.	n.a.	Database[UNPD]
NPO26187	Fritillaria stenanthera	Species	Liliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO10968	Striga lutea	Species	Orobanchaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO7108	Rubus lambertianus	Species	Rosaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO7269	Aronia melanocarpa	Species	Rosaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO8970	Citrullus lanatus	Species	Cucurbitaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO12374	Psychotria st	Species	Rubiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO5289	Calocephalus citreus	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO18296	Diospyros kaki	Species	Ebenaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO163	Daucus carota	Species	Apiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO21818	Vaccinium macrocarpon	Species	Ericaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO28919	Calendula officinalis	Species	Asteraceae	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 NPC579590 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	42061
0.1-0.2	6964
0.2-0.3	685
0.3-0.4	125
0.4-0.5	17
0.5-0.6	4
0.6-0.7	0
0.7-0.8	0
0.8-0.85	0
0.85-0.9	0
0.9-0.95	2
0.95-1	0

Similarity Score	Similarity Level	Natural Product ID
0.9231	High Similarity	NPC99088
0.9231	High Similarity	NPC173592
0.7692	Intermediate Similarity	NPC305759
0.5556	Remote Similarity	NPC138935
0.5556	Remote Similarity	NPC123965
0.5556	Remote Similarity	NPC115959
0.5455	Remote Similarity	NPC604204

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC579590 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.5 or Top200).

range	Tanimoto Coefficient
0-0.1	8886
0.1-0.2	234
0.2-0.3	18
0.3-0.4	10
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	Drug ID	Developmental Stage
0.5526	Remote Similarity	NPD4220	Phase 3

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