NPASS Compound

Natural Product: NPC475462

Natural Product ID	NPC475462
Common Name ? The InCHIKey will be temporarily assigned as the "Common Name" if no IUPAC name or alternative short name is available.	Azadirachtin A
IUPAC Name	n.a.
Synonyms
Synthetic Gene Cluster	n.a.
ChEMBL Identifier	CHEMBL506084
PubChem CID	44584063
Chemical Classification	CHEMONTID:0000000 [Organic compounds] [CHEMONTID:0000012] Lipids and lipid-like molecules [CHEMONTID:0000259] Prenol lipids [CHEMONTID:0001553] Triterpenoids [CHEMONTID:0002380] Limonoids

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 95102 0 0 0 0 0 0 0 0999 V2000 -1.9705 5.5568 -1.3670 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9051 4.1144 -1.0594 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9086 3.5459 -0.4302 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0823 4.4123 -0.0556 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9618 2.1471 -0.0724 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9808 1.7174 0.5247 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9665 1.2047 -0.3334 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1220 -0.1441 0.0532 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3097 -0.9387 -1.2319 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6628 -2.3934 -0.9986 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9339 -2.9805 0.1896 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9912 -4.1247 -0.2659 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0121 -4.1149 0.7105 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1415 -2.8569 1.2388 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8375 -2.0517 0.4939 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0584 -0.6986 0.9438 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5585 -0.5230 2.3635 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3675 0.9067 2.4264 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0514 0.8656 2.2544 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2510 0.0201 1.0255 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5123 -0.7185 0.9308 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3721 -0.4028 2.1790 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4822 -2.2226 0.9255 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7677 -2.7549 -0.3612 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4485 -0.2485 -0.1975 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8173 -0.9354 -0.2676 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0186 -0.9860 -1.7686 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6063 0.4440 -2.0836 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3510 0.6136 -1.2083 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2598 1.2511 -2.0103 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6511 1.2104 0.0150 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7271 1.3299 -1.6747 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3438 2.5376 -0.9516 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1949 2.7087 0.0356 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1545 1.6782 0.0369 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5646 0.5709 -0.6689 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8382 -0.1374 0.2322 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5273 1.5695 -2.7903 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4285 2.2877 2.0916 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2004 2.9925 1.1114 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1140 2.8967 3.1593 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5023 4.2535 3.0668 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4770 0.3498 3.4419 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8131 -3.4852 1.2043 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6608 -4.6403 1.6827 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8619 -2.7535 1.7056 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7155 -3.2782 2.7023 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4366 -3.0807 -2.1894 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4590 -3.6851 -2.9071 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6512 -3.6392 -2.5097 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1853 -4.4107 -4.1742 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7155 6.0755 -0.7228 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9720 6.0593 -1.2759 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3612 5.6672 -2.4131 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0495 3.5267 -1.3442 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9143 3.8340 0.3468 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4313 4.9649 -0.9511 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7789 5.1359 0.7452 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1337 -0.2780 0.5711 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4911 -0.8260 -1.9484 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2083 -0.4671 -1.7286 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7467 -2.4320 -0.7682 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5439 -3.8206 -1.2241 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5127 -5.0647 -0.3824 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0866 -2.8735 2.3020 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3337 -1.9246 -0.5658 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9115 -0.9313 3.1305 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6286 -0.6199 2.5014 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2289 0.7691 0.1775 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4669 0.6468 2.3901 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4481 -0.7158 1.9566 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1375 -1.0857 3.0202 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2029 -2.7065 1.5987 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8503 -3.7358 -0.2022 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8394 -1.9540 0.0898 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4059 -1.7140 -2.2924 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0723 -1.1832 -2.0467 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3824 0.4567 -3.1600 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4331 0.5331 -2.1659 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8933 2.1986 -1.5832 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5717 1.5266 -3.0628 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4990 3.1629 -1.2088 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2052 3.5094 0.7732 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4161 0.0375 -1.1237 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5450 0.7235 -3.3109 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6037 4.2821 3.0334 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1423 4.6801 2.0923 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1504 4.8642 3.9204 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0278 0.7566 4.1877 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5299 -4.3702 2.8157 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7713 -3.0427 2.4864 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4361 -2.7731 3.6566 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1545 -4.8520 -4.1436 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8847 -5.2662 -4.2713 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2857 -3.7533 -5.0675 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 3 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 1 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 1 21 23 1 0 23 24 1 0 21 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 6 29 31 1 0 28 32 1 0 32 33 1 0 33 34 2 0 34 35 1 0 35 36 1 0 36 37 1 0 32 38 1 6 19 39 1 0 39 40 2 0 39 41 1 0 41 42 1 0 19 43 1 1 11 44 1 1 44 45 2 0 44 46 1 0 46 47 1 0 10 48 1 0 48 49 1 0 49 50 2 0 49 51 1 0 16 8 1 0 29 25 1 0 36 32 1 0 15 11 1 0 20 16 1 0 25 31 1 1 23 14 1 0 37 26 1 0 1 52 1 0 1 53 1 0 1 54 1 0 2 55 1 0 4 56 1 0 4 57 1 0 4 58 1 0 8 59 1 1 9 60 1 0 9 61 1 0 10 62 1 1 12 63 1 0 12 64 1 0 14 65 1 1 15 66 1 6 17 67 1 0 17 68 1 0 20 69 1 6 22 70 1 0 22 71 1 0 22 72 1 0 23 73 1 1 24 74 1 0 26 75 1 1 27 76 1 0 27 77 1 0 28 78 1 6 30 79 1 0 30 80 1 0 30 81 1 0 33 82 1 0 34 83 1 0 36 84 1 6 38 85 1 0 42 86 1 0 42 87 1 0 42 88 1 0 43 89 1 0 47 90 1 0 47 91 1 0 47 92 1 0 51 93 1 0 51 94 1 0 51 95 1 0 M END

Standard InCHIKey	FTNJWQUOZFUQQJ-GEPYADMXSA-N
Standard InCHI	InChI=1S/C35H44O16/c1-8-15(2)24(38)49-18-12-19(48-16(3)36)32(26(39)43-6)13-46-21-22(32)31(18)14-47-34(42,27(40)44-7)25(31)29(4,23(21)37)35-20-11-17(30(35,5)51-35)33(41)9-10-45-28(33)50-20/h8-10,17-23,25,28,37,41-42H,11-14H2,1-7H3/b15-8+/t17-,18-,19+,20+,21+,22+,23+,25-,28-,29+,30-,31-,32-,33-,34-,35-/m0/s1
SMILES	C/C=C(C)/C(=O)O[C@H]1C[C@H]([C@]2(CO[C@@H]3[C@@H]2[C@@]21CO[C@@]([C@H]2[C@@](C)([C@@H]3O)[C@@]12[C@H]3C[C@@H]([C@]1(C)O2)[C@]1(C=CO[C@H]1O3)O)(C(=O)OC)O)C(=O)OC)OC(=O)C

Calculated Properties

Physi-Chem Properties

Molecular Weight:	720.26	Volume:	670.289 ? Van der Waals volume.
Dense:	1.075	LogP:	1.142 ? The logarithm of the n-octanol/water distribution coefficients.
logD7.4:	1.611 ? The logarithm of the n-octanol/water distribution coefficient at pH=7.4.	LogS:	-3.021 ? The logarithm of aqueous solubility value.
Rotatable Bonds:	10.0	Rigid Bonds:	38.0
TPSA:	215.34 ? Topological Polar Surface Area.	H-Bond Acceptor:	16.0
H-Bond Donor:	3.0	Rings:	8.0
Heavy Atoms:	16.0

MedChem Properties

QED Drug-Likeness Score:	0.14	GASA:	1.0 ? GASA represents the probability of being difficult to synthesize, ranging from 0 to 1.
Synthetic Accessibility Score:	7.579	Fsp³:	0.771
MCE-18:	215.065 ? 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:	0
Chelating Alert:	0	PAINS Alert:	0
Colloidal aggregators:	0.483	Fluc inhibitor:	0.014 ? The fluc inhibitor value is the probability of being fLuc inhibitors, within the range of 0 to 1.
Blue fluorescence:	0.004 ? The blue fluorescence value is the probability of being blue fluorescence, within the range of 0 to 1	Green fluorescence:	0.004 ? The green fluorescence value is the probability of being green fluorescence, within the range of 0 to 1
Reactive compounds:	0.095	Promiscuous compounds:	0.682

ADMET Properties (ADMETlab3.0)

ADMET: Absorption

Caco-2 Permeability:	-5.47	MDCK Permeability:	-5.029
Pgp-inhibitor:	0.001	Pgp-substrate:	0.871
PAMPA:	0.999 ? 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):	0.025
20% Bioavailability (F20%):	0.772	30% Bioavailability (F30%):	0.948
50% Bioavailability (F50%):	0.998

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.002	MRP1:	0.999
Plasma Protein Binding (PPB):	66.665%	Volume Distribution (VD):	-0.306
Fu:	29.028% ? The fraction unbound in plasms.	OATP1B1 inhibitor:	0.973
OATP1B3 inhibitor:	0.87	BCRP inhibitor:	0.019
BSEP inhibitor:	0.467

ADMET: Metabolism

CYP1A2-inhibitor:	0.016	CYP1A2-substrate:	0.119
CYP2C19-inhibitor:	0.004	CYP2C19-substrate:	0.001
CYP2C9-inhibitor:	0.0	CYP2C9-substrate:	0.001
CYP2D6-inhibitor:	0.0	CYP2D6-substrate:	0.938
CYP3A4-inhibitor:	0.194	CYP3A4-substrate:	0.083
CYP2B6-substrate:	0.0	CYP2C8-inhibitor:	0.999
HLM stability:	0.99 ? 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):

2.826

Half-life (T1/2):

2.401

ADMET: Toxicity

hERG Blockers:	0.011	hERG Blockers (10um):	0.104
Human Hepatotoxicity (H-HT):	0.392	Drug-induced Liver Injury (DILI):	0.93
AMES Toxicity:	0.983	Rat Oral Acute Toxicity:	0.942
Maximum Recommended Daily Dose:	0.957	Skin Sensitization:	1.0
Carcinogencity:	0.463	Eye Corrosion:	0.0
Eye Irritation:	0.012	Respiratory Toxicity:	0.95
Drug-induced Neurotoxicity:	0.8	Ototoxicity:	0.905
Hematotoxicity:	0.591	Drug-induced Nephrotoxicity:	0.986
Genotoxicity:	0.997	RPMI-8226 Immunitoxicity:	0.547
A549 Cytotoxicity:	0.253	Hek293 Cytotoxicity:	0.31
BCF:	0.463 ? 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:	3.608 ? 48 hour Tetrahymena pyriformis IGC50. The unit of IGC50 is -log10[(mg/L)/(1000*MW)].
LC50DM:	5.829 ? 48 hour Daphnia magna LC50. The unit of LC50DM is -log10[(mg/L)/(1000*MW)].	LC50FM:	4.805 ? 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
NPO9112	Maytenus sp.	Species	Celastraceae	Eukaryota	n.a.	n.a.	n.a.	PMID[10637057]
NPO33100	clerodendron sp.	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[12617583]
NPO10033	Turraea pubescens	Species	Meliaceae	Eukaryota	twig	Dongfang, Hainan Province, China	2010-Mar	PMID[23734701]
NPO10033	Turraea pubescens	Species	Meliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO9112	Maytenus sp.	Species	Celastraceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO10033	Turraea pubescens	Species	Meliaceae	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

Activity Type	# Activity
Inhibition	4
Reduction	1
EC50	12
Activity	93
logEC50	1
IC50	3
ED50	11
AFI	25
FDI	6
TIME	18
ECI	1
AFC50	4
GI	1
EC95	1
Ratio	3
LC10	2
mortality	48
Survival	8

Activity Type	# Activity
Cell line	2
Individual protein	2
Organism	237
Non-molecular	1

Molecular-level activity

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT72	Individual protein	Solute carrier organic anion transporter family member 1B3	Homo sapiens	Inhibition	=	74.42	%	PMID[19581457]
NPT73	Individual protein	Solute carrier organic anion transporter family member 1B1	Homo sapiens	Inhibition	=	51.12	%	PMID[22642560]

In vitro activity

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT113	Cell line	RAW264.7	Mus musculus	IC50	>	20000.0	nM	PMID[23398362]
NPT116	Cell line	HL-60	Homo sapiens	IC50	<	10000.0	nM	PMID[20619938]
NPT4520	Organism	Lymantria dispar	Lymantria dispar	EC50	=	0.6	ug/g	DrugMatrix in vivo data: Biochemistry
NPT776	Organism	Spodoptera littoralis	Spodoptera littoralis	EC50	=	0.11	ug/g	DrugMatrix in vivo data: Biochemistry
NPT3773	Organism	Epilachna varivestis	Epilachna varivestis	Activity	=	90.0	%	PMID[15730244]
NPT3773	Organism	Epilachna varivestis	Epilachna varivestis	Activity	=	30.0	%	PMID[14971898]
NPT3773	Organism	Epilachna varivestis	Epilachna varivestis	Activity	=	60.0	%	PMID[26789657]
NPT1769	Organism	Mythimna separata	Mythimna separata	EC50	=	579.43	nM	PMID[17923492]
NPT1769	Organism	Mythimna separata	Mythimna separata	EC50	=	0.58	ug.mL-1	PMID[15656657]
NPT776	Organism	Spodoptera littoralis	Spodoptera littoralis	AFI	=	99.0	%	DOI[10.1016/S0040-4020(01)96211-8]
NPT776	Organism	Spodoptera littoralis	Spodoptera littoralis	AFI	=	100.0	%	DOI[10.1016/S0040-4020(01)96211-8]
NPT849	Organism	Plutella xylostella	Plutella xylostella	Activity	=	10.1	%	PMID[23030848]
NPT849	Organism	Plutella xylostella	Plutella xylostella	Activity	=	5.1	%	PMID[20004577]
NPT849	Organism	Plutella xylostella	Plutella xylostella	Activity	=	2.1	%	PMID[1800632]
NPT849	Organism	Plutella xylostella	Plutella xylostella	Activity	<=	2.0	%	PMID[1800632]
NPT849	Organism	Plutella xylostella	Plutella xylostella	Activity	=	2.0	mm	PMID[1800632]
NPT849	Organism	Plutella xylostella	Plutella xylostella	Activity	=	2.5	mm	PMID[20035557]
NPT849	Organism	Plutella xylostella	Plutella xylostella	Activity	=	2.2	mm	PMID[18348533]
NPT849	Organism	Plutella xylostella	Plutella xylostella	Activity	=	13.5	mm	PMID[20035557]
NPT849	Organism	Plutella xylostella	Plutella xylostella	Activity	=	14.7	mm	PubChem BioAssay data set
NPT849	Organism	Plutella xylostella	Plutella xylostella	Activity	=	14.8	mm	PMID[10096858]
NPT849	Organism	Plutella xylostella	Plutella xylostella	Activity	=	0.013	mg	PMID[20138519]
NPT849	Organism	Plutella xylostella	Plutella xylostella	Activity	=	0.012	mg	PMID[20138519]
NPT849	Organism	Plutella xylostella	Plutella xylostella	Activity	=	0.016	mg	PMID[16562846]
NPT849	Organism	Plutella xylostella	Plutella xylostella	Activity	=	66.2	%	DrugMatrix in vitro pharmacology data
NPT849	Organism	Plutella xylostella	Plutella xylostella	Activity	=	75.2	%	DrugMatrix in vitro pharmacology data
NPT849	Organism	Plutella xylostella	Plutella xylostella	Activity	=	61.6	%	DrugMatrix in vitro pharmacology data
NPT6597	Organism	Ostrinia furnacalis	Ostrinia furnacalis	Activity	=	1.2	mg	PMID[1336040]
NPT6597	Organism	Ostrinia furnacalis	Ostrinia furnacalis	Activity	=	7.8	mg	PMID[20196571]
NPT6597	Organism	Ostrinia furnacalis	Ostrinia furnacalis	Activity	=	22.0	mg	PMID[17341114]
NPT6597	Organism	Ostrinia furnacalis	Ostrinia furnacalis	FDI	=	59.9	%	PMID[12502400]
NPT849	Organism	Plutella xylostella	Plutella xylostella	AFC50	=	9.3	ug ml-1	PMID[19318121]
NPT722	Organism	Athelia rolfsii	Athelia rolfsii	ED50	=	93.6	ppm	PMID[20020916]
NPT722	Organism	Athelia rolfsii	Athelia rolfsii	ED50	=	121.9	ppm	PMID[19473028]
NPT722	Organism	Athelia rolfsii	Athelia rolfsii	ED50	=	140.5	ppm	PMID[8759172]
NPT529	Organism	Rhizoctonia solani	Rhizoctonia solani	ED50	=	104.8	ppm	PubChem BioAssay data set
NPT529	Organism	Rhizoctonia solani	Rhizoctonia solani	ED50	=	132.2	ppm	PubChem BioAssay data set
NPT529	Organism	Rhizoctonia solani	Rhizoctonia solani	ED50	=	165.2	ppm	PubChem BioAssay data set
NPT1769	Organism	Mythimna separata	Mythimna separata	AFI	=	43.8	%	DOI[10.1584/jpestics.G11-47]
NPT1769	Organism	Mythimna separata	Mythimna separata	AFI	=	37.3	%	DOI[10.1584/jpestics.G11-47]
NPT3915	Organism	Helicoverpa armigera	Helicoverpa armigera	GI	<=	80.0	%	PMID[16643029]
NPT3915	Organism	Helicoverpa armigera	Helicoverpa armigera	Inhibition	<=	76.0	%	PMID[19105653]
NPT3915	Organism	Helicoverpa armigera	Helicoverpa armigera	EC50	=	0.4	ppm	PMID[4020828]
NPT3915	Organism	Helicoverpa armigera	Helicoverpa armigera	EC95	=	1.46	ppm	PMID[23454511]
NPT3915	Organism	Helicoverpa armigera	Helicoverpa armigera	EC50	=	0.26	ppm	PMID[19459645]
NPT780	Organism	Sitophilus zeamais	Sitophilus zeamais	EC50	=	57.0	ppm	PMID[8377014]
NPT1637	Organism	Cydia pomonella	Cydia pomonella	Activity	=	0.0	n.a.	PMID[6533259]
NPT1637	Organism	Cydia pomonella	Cydia pomonella	Activity	=	0.3	n.a.	PMID[6533259]
NPT1637	Organism	Cydia pomonella	Cydia pomonella	Activity	=	100.0	%	PMID[25237727]
NPT1637	Organism	Cydia pomonella	Cydia pomonella	Activity	=	70.0	%	PMID[25237727]
NPT1637	Organism	Cydia pomonella	Cydia pomonella	Activity	=	76.7	%	PMID[18163588]
NPT3915	Organism	Helicoverpa armigera	Helicoverpa armigera	AFI	=	86.47	%	PMID[23961115]
NPT3915	Organism	Helicoverpa armigera	Helicoverpa armigera	AFI	=	75.88	%	PMID[23961115]
NPT3915	Organism	Helicoverpa armigera	Helicoverpa armigera	AFI	=	64.13	%	PMID[23961115]
NPT3915	Organism	Helicoverpa armigera	Helicoverpa armigera	AFI	=	53.5	%	PMID[23961115]
NPT6307	Organism	Amphimallon majalis	Amphimallon majalis	Activity	=	4.0	%	PMID[21761866]
NPT6307	Organism	Amphimallon majalis	Amphimallon majalis	Activity	=	1.1	%	PMID[22148396]
NPT6307	Organism	Amphimallon majalis	Amphimallon majalis	Activity	=	15.8	%	PMID[21761866]
NPT3062	Organism	Spodoptera eridania	Spodoptera eridania	Activity	=	90.0	%	PMID[15730244]
NPT3062	Organism	Spodoptera eridania	Spodoptera eridania	Activity	=	60.0	%	PMID[21105682]
NPT3062	Organism	Spodoptera eridania	Spodoptera eridania	Activity	=	30.0	%	PMID[21105682]
NPT1175	Organism	Spodoptera litura	Spodoptera litura	logEC50	=	0.25	n.a.	DOI[10.1021/np970167e]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	IC50	=	20.3	ug.mL-1	PMID[15974620]
NPT2747	Organism	Achaea janata	Achaea janata	ED50	=	0.72	microg/cm2	Open TG-GATES in vivo data: Organ Weight
NPT1175	Organism	Spodoptera litura	Spodoptera litura	ED50	=	0.89	microg/cm2	PMID[17253840]
NPT450	Organism	Meloidogyne incognita	Meloidogyne incognita	Activity	=	21.0	%	PMID[24930833]
NPT450	Organism	Meloidogyne incognita	Meloidogyne incognita	Activity	=	11.0	%	PMID[12105963]
NPT3062	Organism	Spodoptera eridania	Spodoptera eridania	AFI	=	57.3	%	PMID[12353636]
NPT3062	Organism	Spodoptera eridania	Spodoptera eridania	AFI	=	91.2	%	PMID[12353636]
NPT3062	Organism	Spodoptera eridania	Spodoptera eridania	AFI	=	94.2	%	PMID[12353636]
NPT3062	Organism	Spodoptera eridania	Spodoptera eridania	AFI	=	94.0	%	PMID[12353636]
NPT1643	Organism	Epilachna	Epilachna	AFI	=	35.7	%	PMID[12353636]
NPT1643	Organism	Epilachna	Epilachna	AFI	=	62.2	%	PMID[12353636]
NPT1643	Organism	Epilachna	Epilachna	AFI	=	97.6	%	PMID[12353636]
NPT23406	Organism	Pieris rapae	Pieris rapae	FDI	=	100.0	%	DOI[10.1016/S0040-4020(02)00944-4]
NPT785	Organism	Pieris brassicae	Pieris brassicae	AFI	=	99.5	%	DOI[10.1016/S0040-4020(03)00573-8]
NPT1175	Organism	Spodoptera litura	Spodoptera litura	TIME	=	235.2	hr	PMID[16242271]
NPT1175	Organism	Spodoptera litura	Spodoptera litura	TIME	=	243.36	hr	PMID[16242271]
NPT1175	Organism	Spodoptera litura	Spodoptera litura	FDI	=	15.62	%	PMID[16242271]
NPT1175	Organism	Spodoptera litura	Spodoptera litura	FDI	=	12.59	%	PMID[16242271]
NPT1175	Organism	Spodoptera litura	Spodoptera litura	TIME	=	391.2	hr	PMID[16242271]
NPT1175	Organism	Spodoptera litura	Spodoptera litura	TIME	=	360.0	hr	PMID[16242271]
NPT1643	Organism	Epilachna	Epilachna	ED50	=	0.72	microg/cm2	PMID[10650082]
NPT5473	Organism	Diaprepes abbreviatus	Diaprepes abbreviatus	Activity	=	1.8	cm2	PMID[20329739]
NPT5473	Organism	Diaprepes abbreviatus	Diaprepes abbreviatus	Activity	=	0.74	cm2	PMID[20402524]
NPT5474	Organism	Schistocerca americana	Schistocerca americana	Activity	=	0.29	cm2	PMID[20146503]
NPT5474	Organism	Schistocerca americana	Schistocerca americana	Activity	=	0.4	cm2	PMID[21452899]
NPT846	Organism	Cnaphalocrocis medinalis	Cnaphalocrocis medinalis	Activity	=	12.36	%	PMID[24487236]
NPT846	Organism	Cnaphalocrocis medinalis	Cnaphalocrocis medinalis	ECI	=	6.507	%	DOI[10.1016/j.cropro.2005.01.009]
NPT846	Organism	Cnaphalocrocis medinalis	Cnaphalocrocis medinalis	Activity	=	52.72	%	PMID[23252603]
NPT846	Organism	Cnaphalocrocis medinalis	Cnaphalocrocis medinalis	Activity	=	0.187	mg/mg/day	PMID[18411318]
NPT846	Organism	Cnaphalocrocis medinalis	Cnaphalocrocis medinalis	Activity	=	0.0277	mg/mg/day	PMID[24273638]
NPT846	Organism	Cnaphalocrocis medinalis	Cnaphalocrocis medinalis	Activity	=	0.427	mg/mg/day	PMID[24273638]
NPT846	Organism	Cnaphalocrocis medinalis	Cnaphalocrocis medinalis	FDI	=	93.2	%	DOI[10.1016/j.cropro.2005.01.009]
NPT1175	Organism	Spodoptera litura	Spodoptera litura	TIME	=	168.0	hr	PMID[12617583]
NPT1175	Organism	Spodoptera litura	Spodoptera litura	TIME	=	172.8	hr	PMID[12617583]
NPT1175	Organism	Spodoptera litura	Spodoptera litura	Activity	=	28.5	%	PMID[9584394]
NPT1175	Organism	Spodoptera litura	Spodoptera litura	Activity	=	42.8	%	PMID[16134928]
NPT1175	Organism	Spodoptera litura	Spodoptera litura	Activity	=	247.2	mg	DrugMatrix in vivo data: Biochemistry
NPT1175	Organism	Spodoptera litura	Spodoptera litura	TIME	=	264.0	hr	PMID[12617583]
NPT1175	Organism	Spodoptera litura	Spodoptera litura	TIME	=	333.6	hr	PMID[12617583]
NPT1175	Organism	Spodoptera litura	Spodoptera litura	Activity	=	79.2	%	PMID[17503850]
NPT1175	Organism	Spodoptera litura	Spodoptera litura	AFC50	=	9.8	ug ml-1	PMID[19318121]
NPT6385	Organism	Rotylenchulus reniformis	Rotylenchulus reniformis	EC50	=	119.1	ppm	PubChem BioAssay data set
NPT6385	Organism	Rotylenchulus reniformis	Rotylenchulus reniformis	EC50	=	151.9	ppm	PMID[16472241]
NPT6385	Organism	Rotylenchulus reniformis	Rotylenchulus reniformis	EC50	=	193.9	ppm	PMID[18710917]
NPT1643	Organism	Epilachna	Epilachna	ED50	=	0.59	ug	PMID[15787455]
NPT2747	Organism	Achaea janata	Achaea janata	Activity	=	98.8	%	PMID[19487444]
NPT2747	Organism	Achaea janata	Achaea janata	Activity	=	0.0	%	PMID[24387347]
NPT2747	Organism	Achaea janata	Achaea janata	Activity	=	696.4	mg	PMID[9392875]
NPT2747	Organism	Achaea janata	Achaea janata	TIME	=	247.2	hr	PMID[19969457]
NPT1175	Organism	Spodoptera litura	Spodoptera litura	Activity	=	62.5	%	PMID[22934671]
NPT1175	Organism	Spodoptera litura	Spodoptera litura	TIME	=	223.2	hr	PMID[11429258]
NPT1175	Organism	Spodoptera litura	Spodoptera litura	TIME	=	386.4	hr	PMID[11429258]
NPT1175	Organism	Spodoptera litura	Spodoptera litura	TIME	=	129.6	hr	PMID[11429258]
NPT1175	Organism	Spodoptera litura	Spodoptera litura	TIME	=	79.2	hr	PMID[11429258]
NPT1175	Organism	Spodoptera litura	Spodoptera litura	TIME	=	98.4	hr	PMID[11429258]
NPT1175	Organism	Spodoptera litura	Spodoptera litura	TIME	=	76.8	hr	PMID[11429258]
NPT1175	Organism	Spodoptera litura	Spodoptera litura	Activity	=	95.4	%	DrugMatrix in vitro pharmacology data
NPT1175	Organism	Spodoptera litura	Spodoptera litura	Activity	=	94.8	%	PMID[15497935]
NPT1175	Organism	Spodoptera litura	Spodoptera litura	Activity	=	91.6	%	PMID[24463437]
NPT785	Organism	Pieris brassicae	Pieris brassicae	Activity	=	99.5	%	PMID[18715034]
NPT2747	Organism	Achaea janata	Achaea janata	Activity	=	100.0	%	PMID[22061825]
NPT2747	Organism	Achaea janata	Achaea janata	AFI	=	100.0	%	PMID[19969457]
NPT1175	Organism	Spodoptera litura	Spodoptera litura	Activity	=	83.3	%	PMID[20045319]
NPT1175	Organism	Spodoptera litura	Spodoptera litura	Activity	=	85.5	%	PMID[26341132]
NPT1175	Organism	Spodoptera litura	Spodoptera litura	Activity	=	100.0	%	PMID[16038557]
NPT454	Organism	Tenebrio molitor	Tenebrio molitor	Inhibition	=	29.57	%	PMID[20585132]
NPT1175	Organism	Spodoptera litura	Spodoptera litura	AFI	=	79.41	%	DOI[10.1016/j.jssas.2011.10.002]
NPT1175	Organism	Spodoptera litura	Spodoptera litura	AFI	=	70.49	%	DOI[10.1016/j.jssas.2011.10.002]
NPT1175	Organism	Spodoptera litura	Spodoptera litura	AFI	=	49.67	%	DOI[10.1016/j.jssas.2011.10.002]
NPT1175	Organism	Spodoptera litura	Spodoptera litura	AFI	=	61.31	%	DOI[10.1016/j.jssas.2011.10.002]
NPT1175	Organism	Spodoptera litura	Spodoptera litura	AFI	=	88.02	%	PMID[23961115]
NPT1175	Organism	Spodoptera litura	Spodoptera litura	AFI	=	78.66	%	PMID[23961115]
NPT1175	Organism	Spodoptera litura	Spodoptera litura	AFI	=	70.08	%	PMID[23961115]
NPT1175	Organism	Spodoptera litura	Spodoptera litura	AFI	=	60.12	%	PMID[23961115]
NPT4388	Organism	Tuta absoluta	Tuta absoluta	TIME	=	0.5593	hr	DOI[10.1016/j.cropro.2012.12.021]
NPT4388	Organism	Tuta absoluta	Tuta absoluta	TIME	=	0.6453	hr	DOI[10.1016/j.cropro.2012.12.021]
NPT4388	Organism	Tuta absoluta	Tuta absoluta	Ratio	=	1.96	n.a.	PMID[11575949]
NPT4388	Organism	Tuta absoluta	Tuta absoluta	Ratio	=	1.8	n.a.	PMID[8176712]
NPT4388	Organism	Tuta absoluta	Tuta absoluta	Ratio	=	1.65	n.a.	PMID[8176712]
NPT4388	Organism	Tuta absoluta	Tuta absoluta	LC10	=	0.97	mgAi/L	DOI[10.1016/j.cropro.2012.12.021]
NPT4388	Organism	Tuta absoluta	Tuta absoluta	LC10	=	1.59	mgAi/L	DOI[10.1016/j.cropro.2012.12.021]
NPT1194	Organism	Earias vitella	Earias vitella	Activity	=	25.0	%	PMID[24893224]
NPT1194	Organism	Earias vitella	Earias vitella	Activity	=	37.0	%	PMID[22301215]
NPT1194	Organism	Earias vitella	Earias vitella	Activity	=	59.2	mg	PubChem BioAssay data set
NPT1194	Organism	Earias vitella	Earias vitella	Activity	=	79.2	%	PMID[17503850]
NPT2720	Organism	Nilaparvata lugens	Nilaparvata lugens	AFC50	=	7.5	ug ml-1	PMID[19318121]
NPT1403	Organism	Felis catus	Felis catus	Reduction	=	53.0	%	PMID[11262075]
NPT1579	Organism	Heliothis virescens	Heliothis virescens	Activity	=	60.0	%	PMID[18558745]
NPT5551	Organism	Sogatella furcifera	Sogatella furcifera	AFC50	=	7.0	ug ml-1	PMID[19318121]
NPT1419	Organism	Tribolium castaneum	Tribolium castaneum	EC50	=	1.0	ppm	PMID[8377014]
NPT1419	Organism	Tribolium castaneum	Tribolium castaneum	EC50	=	3.0	ppm	PMID[11000019]
NPT26961	Organism	Spilarctia obliqua	Spilarctia obliqua	FDI	=	100.0	%	PMID[15026059]
NPT6276	Organism	Popillia japonica	Popillia japonica	Activity	=	74.3	%	PMID[21761866]
NPT6276	Organism	Popillia japonica	Popillia japonica	Activity	=	64.1	%	PMID[22148396]
NPT6276	Organism	Popillia japonica	Popillia japonica	Activity	=	87.2	%	PMID[19453174]

In vivo activity

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT776	Organism	Spodoptera littoralis	Spodoptera littoralis	mortality	=	83.5	%	DOI[10.1016/j.cropro.2010.11.022]
NPT1367	Organism	Bemisia tabaci	Bemisia tabaci	mortality	=	82.8	%	DOI[10.1016/j.cropro.2010.11.022]
NPT849	Organism	Plutella xylostella	Plutella xylostella	Survival	<	60.0	%	DrugMatrix in vitro pharmacology data
NPT849	Organism	Plutella xylostella	Plutella xylostella	Survival	=	50.0	%	DrugMatrix in vitro pharmacology data
NPT1637	Organism	Cydia pomonella	Cydia pomonella	mortality	=	100.0	%	PMID[10637057]
NPT1637	Organism	Cydia pomonella	Cydia pomonella	mortality	=	50.0	%	PMID[10637057]
NPT1637	Organism	Cydia pomonella	Cydia pomonella	mortality	=	66.7	%	PMID[10637057]
NPT3915	Organism	Helicoverpa armigera	Helicoverpa armigera	mortality	=	100.0	%	PMID[23961115]
NPT3915	Organism	Helicoverpa armigera	Helicoverpa armigera	mortality	=	95.0	%	PMID[23961115]
NPT3915	Organism	Helicoverpa armigera	Helicoverpa armigera	mortality	=	61.25	%	PMID[23961115]
NPT3915	Organism	Helicoverpa armigera	Helicoverpa armigera	mortality	=	38.75	%	PMID[23961115]
NPT2747	Organism	Achaea janata	Achaea janata	mortality	=	93.6	%	PMID[19530696]
NPT1175	Organism	Spodoptera litura	Spodoptera litura	mortality	=	84.0	%	PMID[19530696]
NPT785	Organism	Pieris brassicae	Pieris brassicae	mortality	=	100.0	%	DOI[10.1016/S0040-4020(03)00573-8]
NPT1175	Organism	Spodoptera litura	Spodoptera litura	mortality	=	33.21	%	PMID[16242271]
NPT1175	Organism	Spodoptera litura	Spodoptera litura	mortality	=	40.0	%	PMID[16242271]
NPT1175	Organism	Spodoptera litura	Spodoptera litura	mortality	=	64.0	%	PMID[16242271]
NPT1175	Organism	Spodoptera litura	Spodoptera litura	mortality	=	28.0	%	DOI[10.1016/j.jssas.2011.10.002]
NPT1175	Organism	Spodoptera litura	Spodoptera litura	mortality	=	78.0	%	PMID[12617583]
NPT2747	Organism	Achaea janata	Achaea janata	mortality	=	0.0	%	PMID[19969457]
NPT2747	Organism	Achaea janata	Achaea janata	mortality	=	100.0	%	PMID[19969457]
NPT1175	Organism	Spodoptera litura	Spodoptera litura	mortality	=	98.28	%	DOI[10.1016/j.jssas.2011.10.002]
NPT1175	Organism	Spodoptera litura	Spodoptera litura	mortality	=	85.33	%	DOI[10.1016/j.jssas.2011.10.002]
NPT1175	Organism	Spodoptera litura	Spodoptera litura	mortality	=	100.0	%	DOI[10.1016/j.jssas.2011.10.002]
NPT1175	Organism	Spodoptera litura	Spodoptera litura	mortality	=	57.33	%	DOI[10.1016/j.jssas.2011.10.002]
NPT1175	Organism	Spodoptera litura	Spodoptera litura	mortality	=	93.55	%	DOI[10.1016/j.jssas.2011.10.002]
NPT1175	Organism	Spodoptera litura	Spodoptera litura	mortality	=	70.21	%	DOI[10.1016/j.jssas.2011.10.002]
NPT1175	Organism	Spodoptera litura	Spodoptera litura	mortality	=	73.75	%	PMID[23961115]
NPT1175	Organism	Spodoptera litura	Spodoptera litura	mortality	=	52.5	%	PMID[23961115]
NPT4388	Organism	Tuta absoluta	Tuta absoluta	Survival	<	4.0	%	DOI[10.1016/0960-894X(96)00418-0]
NPT4388	Organism	Tuta absoluta	Tuta absoluta	Survival	=	25.0	%	PMID[10425118]
NPT530	Organism	Caenorhabditis elegans	Caenorhabditis elegans	mortality	=	50.0	%	PMID[12822931]
NPT530	Organism	Caenorhabditis elegans	Caenorhabditis elegans	mortality	=	56.0	%	PMID[12822931]
NPT176	Organism	Artemia salina	Artemia salina	mortality	=	12.5	%	PMID[23734701]
NPT176	Organism	Artemia salina	Artemia salina	mortality	=	59.6	%	PMID[23734701]
NPT176	Organism	Artemia salina	Artemia salina	mortality	=	81.7	%	PMID[23734701]
NPT26957	Organism	Macrosteles quadripunctulatus	Macrosteles quadripunctulatus	mortality	=	30.0	%	DOI[10.1016/j.cropro.2010.11.022]
NPT4696	Organism	Brontispa longissima	Brontispa longissima	mortality	=	63.33	%	DOI[10.1584/jpestics.G10-52]
NPT4696	Organism	Brontispa longissima	Brontispa longissima	mortality	=	56.67	%	DOI[10.1584/jpestics.G10-52]
NPT4696	Organism	Brontispa longissima	Brontispa longissima	mortality	=	46.67	%	DOI[10.1584/jpestics.G10-52]
NPT4696	Organism	Brontispa longissima	Brontispa longissima	mortality	=	20.0	%	DOI[10.1584/jpestics.G10-52]
NPT4696	Organism	Brontispa longissima	Brontispa longissima	mortality	=	10.0	%	DOI[10.1584/jpestics.G10-52]
NPT4696	Organism	Brontispa longissima	Brontispa longissima	mortality	=	3.33	%	DOI[10.1584/jpestics.G10-52]

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
-	Spodoptera litura	LC50	=	127.5	ppm	PMID[19226154]
-	Spodoptera litura	LC50	=	133.89	ppm	PMID[16723227]
-	Spodoptera litura	LC50	=	118.8	ppm	PMID[17004718]
-	Spodoptera litura	LC50	=	18.89	microg/cm2	PMID[25238284]
-	Spodoptera litura	LC90	=	3278.46	ppm	PMID[16723227]
-	Spodoptera litura	LC90	=	412.78	ppm	PMID[11931626]
-	Epilachna	LD50	=	1.24	microg/cm2	PMID[17402783]
-	Epilachna	LT50	=	86.98	hr	PMID[12517097]
-	Epilachna	LT50	=	115.06	hr	PMID[12517097]
-	Epilachna	LT50	=	146.04	hr	PMID[12517097]
-	Epilachna	LT50	=	151.91	hr	PMID[12517097]
-	Achaea janata	LD50	=	0.67	microg/cm2	PMID[8277312]
-	Achaea janata	LC50	=	21.3	microg/cm2	PMID[20038128]
-	Rattus norvegicus	LD50	>	3540.0	mg.kg-1	PMID[18443122]
-	Helicoverpa armigera	LC50	=	186.16	ppm	PMID[22647719]
-	Tuta absoluta	LC50	=	10.09	mgAi/L	DOI[10.1016/0960-894X(96)00418-0]
-	Tuta absoluta	LC50	=	5.62	mgAi/L	PMID[8176712]
-	Tuta absoluta	LC90	=	64.06	mgAi/L	PMID[8176712]
-	Tuta absoluta	LC90	=	32.71	mgAi/L	PMID[8176712]
-	Spodoptera littoralis	LC50	=	8.2	ppm	PMID[25856683]
-	Spodoptera littoralis	LC50	=	0.04	ppm	PMID[15165132]
-	Spodoptera littoralis	LC50	=	6.1	ug/g	PMID[25700232]
-	Plutella xylostella	LD50	=	0.87	mg.kg-1	PMID[17438052]
-	Plutella xylostella	LD50	=	1.28	mg.kg-1	PMID[17403996]
-	Plutella xylostella	LD50	=	4.12	mg.kg-1	PMID[17438052]
-	Plutella xylostella	LD50	=	7.04	mg.kg-1	PMID[17438052]

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 NPC475462 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	22823
0.1-0.2	26220
0.2-0.3	781
0.3-0.4	15
0.4-0.5	5
0.5-0.6	1
0.6-0.7	6
0.7-0.8	0
0.8-0.85	1
0.85-0.9	0
0.9-0.95	0
0.95-1	2

Similarity Score	Similarity Level	Natural Product ID
1.0	High Similarity	NPC16729
1.0	High Similarity	NPC120958
0.8	Intermediate Similarity	NPC48813
0.7812	Intermediate Similarity	NPC48414
0.7732	Intermediate Similarity	NPC5153
0.7263	Intermediate Similarity	NPC256618
0.7071	Intermediate Similarity	NPC219058
0.6832	Remote Similarity	NPC42206
0.6731	Remote Similarity	NPC471172
0.6569	Remote Similarity	NPC194854
0.619	Remote Similarity	NPC601017
0.619	Remote Similarity	NPC601069
0.619	Remote Similarity	NPC608590
0.5192	Remote Similarity	NPC475376

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC475462 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.5 or Top200).

range	Tanimoto Coefficient
0-0.1	7669
0.1-0.2	1476
0.2-0.3	5
0.3-0.4	0
0.4-0.5	0
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