NPASS Compound

Natural Product: NPC209364

Natural Product ID	NPC209364
Common Name ? The InCHIKey will be temporarily assigned as the "Common Name" if no IUPAC name or alternative short name is available.	Gedunin
IUPAC Name	n.a.
Synonyms	Gedunin
Synthetic Gene Cluster	n.a.
ChEMBL Identifier	CHEMBL465226
PubChem CID	12004512
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 69 74 0 0 0 0 0 0 0 0999 V2000 -0.7402 4.0120 3.3259 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1939 3.2835 2.1167 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0829 3.8036 1.4087 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6656 2.0718 1.7675 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0592 1.3249 0.6206 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8414 0.1552 1.1601 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3026 -0.8282 0.1547 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.7767 -1.0660 0.1054 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1410 -1.6891 1.4670 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6293 0.1166 -0.0853 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9987 -2.1664 -0.8774 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1747 -2.5727 -1.0446 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8545 -2.7405 -1.6155 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7272 -2.0734 -1.7915 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6447 -0.6996 -1.2119 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2339 -0.3662 -0.9359 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0507 0.9710 -0.3073 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0368 2.0900 -1.3646 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4341 0.9877 0.3002 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2379 2.2163 -0.0565 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9548 1.7457 1.3211 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1233 1.1831 2.0290 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2446 1.2722 3.2886 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1330 0.5339 1.3280 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7715 0.1966 -0.0062 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2920 -0.2136 -0.0416 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0943 -0.8133 -1.3741 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7587 -0.5342 -2.0268 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1470 -1.1948 1.1258 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6564 -0.8763 -0.4823 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1021 -2.0370 0.1143 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9294 -2.7187 -0.7548 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9715 -1.9864 -1.8273 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2604 -0.9009 -1.7502 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3847 0.1388 -2.1818 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1575 4.9045 2.9830 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6168 4.3355 3.9437 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0767 3.3408 3.9064 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8475 1.9809 0.1363 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2244 -0.2597 1.9987 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7318 0.6088 1.6889 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9010 -1.8237 0.5467 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4283 -2.5038 1.6936 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1714 -0.8963 2.2303 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1387 -2.1410 1.3377 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1532 0.1980 -1.0550 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4582 0.1705 0.6824 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0709 1.0826 0.0776 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0181 -3.7437 -1.9953 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9500 -2.5667 -2.3384 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0575 -1.1345 -0.1530 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0958 2.3636 -1.6529 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3822 3.0317 -0.9475 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4788 1.8598 -2.2722 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5927 2.6577 1.8422 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9211 1.0988 -0.6541 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8560 -0.5848 -2.1382 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1380 -1.9369 -1.2525 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5779 -1.3164 -2.7583 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9027 0.4133 -2.6260 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0107 -1.2233 1.7974 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9889 -2.2302 0.7575 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3071 -0.8757 1.8207 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8743 -2.4012 1.1049 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4205 -3.6688 -0.5391 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1587 -0.1437 -2.5452 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7165 1.1180 -1.8994 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3255 -0.4236 -2.4692 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8019 0.0843 -3.1497 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 8 10 1 0 8 11 1 0 11 12 2 0 11 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 6 17 19 1 0 19 20 1 6 20 21 1 0 21 22 1 0 22 23 2 0 22 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 26 29 1 1 25 30 1 0 30 31 1 0 31 32 2 0 32 33 1 0 33 34 1 0 15 35 1 6 17 5 1 0 21 19 1 0 34 30 2 0 15 7 1 0 28 16 1 0 26 19 1 0 1 36 1 0 1 37 1 0 1 38 1 0 5 39 1 6 6 40 1 0 6 41 1 0 7 42 1 1 9 43 1 0 9 44 1 0 9 45 1 0 10 46 1 0 10 47 1 0 10 48 1 0 13 49 1 0 14 50 1 0 16 51 1 1 18 52 1 0 18 53 1 0 18 54 1 0 21 55 1 1 25 56 1 6 27 57 1 0 27 58 1 0 28 59 1 0 28 60 1 0 29 61 1 0 29 62 1 0 29 63 1 0 31 64 1 0 32 65 1 0 34 66 1 0 35 67 1 0 35 68 1 0 35 69 1 0 M END

Standard InCHIKey	YJXDGWUNRYLINJ-BHAPSIHVSA-N
Standard InCHI	InChI=1S/C28H34O7/c1-15(29)33-20-13-18-24(2,3)19(30)8-10-25(18,4)17-7-11-26(5)21(16-9-12-32-14-16)34-23(31)22-28(26,35-22)27(17,20)6/h8-10,12,14,17-18,20-22H,7,11,13H2,1-6H3/t17-,18+,20-,21+,22-,25-,26+,27+,28-/m1/s1
SMILES	CC(=O)O[C@@H]1C[C@H]2C(C)(C)C(=O)C=C[C@@]2([C@@H]2[C@]1(C)[C@@]13O[C@@H]1C(=O)O[C@H]([C@@]3(CC2)C)c1ccoc1)C

Calculated Properties

Physi-Chem Properties

Molecular Weight:	482.23	Volume:	487.218 ? Van der Waals volume.
Dense:	0.99	LogP:	2.275 ? The logarithm of the n-octanol/water distribution coefficients.
logD7.4:	2.447 ? The logarithm of the n-octanol/water distribution coefficient at pH=7.4.	LogS:	-4.048 ? The logarithm of aqueous solubility value.
Rotatable Bonds:	3.0	Rigid Bonds:	31.0
TPSA:	95.34 ? Topological Polar Surface Area.	H-Bond Acceptor:	7.0
H-Bond Donor:	0.0	Rings:	6.0
Heavy Atoms:	7.0

MedChem Properties

QED Drug-Likeness Score:	0.45	GASA:	1.0 ? GASA represents the probability of being difficult to synthesize, ranging from 0 to 1.
Synthetic Accessibility Score:	5.569	Fsp³:	0.679
MCE-18:	191.234 ? MCE-18 stands for medicinal chemistry evolution.MCE-18≥45 is considered a suitable value.	Lipinski Rule-of-5:	Rejected
Pfizer Rule:	Rejected	GSK Rule:	Accepted
Golden Triangle Rule:	Rejected	BMS Rule:	0
Chelating Alert:	0	PAINS Alert:	0
Colloidal aggregators:	0.438	Fluc inhibitor:	0.005 ? The fluc inhibitor value is the probability of being fLuc inhibitors, within the range of 0 to 1.
Blue fluorescence:	0.014 ? The blue fluorescence value is the probability of being blue fluorescence, within the range of 0 to 1	Green fluorescence:	0.002 ? The green fluorescence value is the probability of being green fluorescence, within the range of 0 to 1
Reactive compounds:	0.169	Promiscuous compounds:	0.246

ADMET Properties (ADMETlab3.0)

ADMET: Absorption

Caco-2 Permeability:	-5.003	MDCK Permeability:	-4.705
Pgp-inhibitor:	0.981	Pgp-substrate:	0.043
PAMPA:	0.862 ? 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):	0.01
20% Bioavailability (F20%):	0.506	30% Bioavailability (F30%):	0.383
50% Bioavailability (F50%):	0.898

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.139	MRP1:	0.964
Plasma Protein Binding (PPB):	87.995%	Volume Distribution (VD):	0.11
Fu:	12.614% ? The fraction unbound in plasms.	OATP1B1 inhibitor:	0.983
OATP1B3 inhibitor:	0.87	BCRP inhibitor:	0.189
BSEP inhibitor:	0.994

ADMET: Metabolism

CYP1A2-inhibitor:	0.02	CYP1A2-substrate:	0.031
CYP2C19-inhibitor:	0.623	CYP2C19-substrate:	0.001
CYP2C9-inhibitor:	0.0	CYP2C9-substrate:	0.001
CYP2D6-inhibitor:	0.0	CYP2D6-substrate:	0.13
CYP3A4-inhibitor:	0.992	CYP3A4-substrate:	0.947
CYP2B6-substrate:	0.0	CYP2C8-inhibitor:	0.952
HLM stability:	0.932 ? 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):

7.962

Half-life (T1/2):

0.656

ADMET: Toxicity

hERG Blockers:	0.106	hERG Blockers (10um):	0.397
Human Hepatotoxicity (H-HT):	0.618	Drug-induced Liver Injury (DILI):	0.87
AMES Toxicity:	0.514	Rat Oral Acute Toxicity:	0.947
Maximum Recommended Daily Dose:	0.984	Skin Sensitization:	0.872
Carcinogencity:	0.866	Eye Corrosion:	0.005
Eye Irritation:	0.905	Respiratory Toxicity:	0.947
Drug-induced Neurotoxicity:	0.286	Ototoxicity:	0.294
Hematotoxicity:	0.325	Drug-induced Nephrotoxicity:	0.728
Genotoxicity:	0.995	RPMI-8226 Immunitoxicity:	0.218
A549 Cytotoxicity:	0.035	Hek293 Cytotoxicity:	0.259
BCF:	1.184 ? 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:	4.012 ? 48 hour Tetrahymena pyriformis IGC50. The unit of IGC50 is -log10[(mg/L)/(1000*MW)].
LC50DM:	5.909 ? 48 hour Daphnia magna LC50. The unit of LC50DM is -log10[(mg/L)/(1000*MW)].	LC50FM:	5.409 ? 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
NPO28813	Xylocarpus granatum	Species	Meliaceae	Eukaryota	n.a.	rind	n.a.	DOI[10.1002/hlca.200800177]
NPO4406	Azadirachta indica	Species	Meliaceae	Eukaryota	n.a.	n.a.	n.a.	DOI[10.1007/s12038-008-0027-6]
NPO29027	Khaya grandifoliola	Species	Meliaceae	Eukaryota	n.a.	seed	n.a.	PMID[10661881]
NPO32938	cedrela spp.	Species	Meliaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[10820113]
NPO4406	Azadirachta indica	Species	Meliaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[12193038]
NPO5049	Garcinia multiflora	Species	Clusiaceae	Eukaryota	stems	n.a.	n.a.	PMID[12932126]
NPO18932	Melia azedarach	Species	Meliaceae	Eukaryota	n.a.	Brazilian	n.a.	PMID[15387656]
NPO4406	Azadirachta indica	Species	Meliaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[1593280]
NPO18932	Melia azedarach	Species	Meliaceae	Eukaryota	n.a.	ripe fruit	n.a.	PMID[16205005]
NPO29947	Cedrela sinensis	Species	Meliaceae	Eukaryota	n.a.	cortex	n.a.	PMID[16989525]
NPO29947	Cedrela sinensis	Species	Meliaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[16989525]
NPO28813	Xylocarpus granatum	Species	Meliaceae	Eukaryota	seeds	n.a.	n.a.	PMID[17323995]
NPO28813	Xylocarpus granatum	Species	Meliaceae	Eukaryota	n.a.	bark	n.a.	PMID[17450509]
NPO4406	Azadirachta indica	Species	Meliaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[18816111]
NPO4406	Azadirachta indica	Species	Meliaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[19299148]
NPO28813	Xylocarpus granatum	Species	Meliaceae	Eukaryota	seed kernels	n.a.	n.a.	PMID[19908853]
NPO4899	Streptomyces fungicidicus	Species	Streptomycetaceae	Bacteria	n.a.	n.a.	n.a.	PMID[20353165]
NPO28813	Xylocarpus granatum	Species	Meliaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[20411928]
NPO4406	Azadirachta indica	Species	Meliaceae	Eukaryota	fruits	n.a.	n.a.	PMID[20669933]
NPO5049	Garcinia multiflora	Species	Clusiaceae	Eukaryota	twigs	n.a.	n.a.	PMID[20681570]
NPO4406	Azadirachta indica	Species	Meliaceae	Eukaryota	Seeds	n.a.	n.a.	PMID[21381696]
NPO4406	Azadirachta indica	Species	Meliaceae	Eukaryota	n.a.	seed	n.a.	PMID[21381696]
NPO4406	Azadirachta indica	Species	Meliaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[2607354]
NPO4406	Azadirachta indica	Species	Meliaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[2614419]
NPO4406	Azadirachta indica	Species	Meliaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[26339153]
NPO4406	Azadirachta indica	Species	Meliaceae	Eukaryota	Leaves	n.a.	n.a.	PMID[28493718]
NPO28813	Xylocarpus granatum	Species	Meliaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[31895570]
NPO18932	Melia azedarach	Species	Meliaceae	Eukaryota	Fruits	n.a.	n.a.	PMID[33253570]
NPO18932	Melia azedarach	Species	Meliaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[36362399]
NPO13287	Cedrela odorata	Species	Meliaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[36447306]
NPO18932	Melia azedarach	Species	Meliaceae	Eukaryota	Seeds	n.a.	n.a.	PMID[3701342]
NPO4406	Azadirachta indica	Species	Meliaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[37151484]
NPO4406	Azadirachta indica	Species	Meliaceae	Eukaryota	n.a.	bark	n.a.	PMID[9134742]
NPO4406	Azadirachta indica	Species	Meliaceae	Eukaryota	n.a.	fruit	n.a.	PMID[9134742]
NPO13287	Cedrela odorata	Species	Meliaceae	Eukaryota	n.a.	xylem	n.a.	PMID[9134742]
NPO4406	Azadirachta indica	Species	Meliaceae	Eukaryota	n.a.	leaf	n.a.	PMID[9134742]
NPO20413	Meliaceae spp.	Species	Meliaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[9134742]
NPO5049	Garcinia multiflora	Species	Clusiaceae	Eukaryota	Twigs and leaves	Taichung, Taiwan	1993-Aug	PMID[9322359]
NPO29027	Khaya grandifoliola	Species	Meliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO28813	Xylocarpus granatum	Species	Meliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO18932	Melia azedarach	Species	Meliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO5049	Garcinia multiflora	Species	Clusiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO13287	Cedrela odorata	Species	Meliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO8937	Ferreirea spectabilis	n.a.	n.a.	n.a.	n.a.	n.a.	n.a.	Database[COCONUT]
NPO4406	Azadirachta indica	Species	Meliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO29947	Cedrela sinensis	Species	Meliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO20413	Meliaceae spp.	Species	Meliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO4899	Streptomyces fungicidicus	Species	Streptomycetaceae	Bacteria	n.a.	n.a.	n.a.	Database[COCONUT]
NPO18932	Melia azedarach	Species	Meliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO5049	Garcinia multiflora	Species	Clusiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO20413	Meliaceae spp.	Species	Meliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO18932	Melia azedarach	Species	Meliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO5049	Garcinia multiflora	Species	Clusiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO18932	Melia azedarach	Species	Meliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO5049	Garcinia multiflora	Species	Clusiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO18932	Melia azedarach	Species	Meliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO28813	Xylocarpus granatum	Species	Meliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO5049	Garcinia multiflora	Species	Clusiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO4899	Streptomyces fungicidicus	Species	Streptomycetaceae	Bacteria	n.a.	n.a.	n.a.	Database[UNPD]
NPO29027	Khaya grandifoliola	Species	Meliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO18932	Melia azedarach	Species	Meliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO8937	Ferreirea spectabilis	n.a.	n.a.	n.a.	n.a.	n.a.	n.a.	Database[UNPD]
NPO1469	Cyperus compressus	Species	Cyperaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO7417	Pieris melete	Species	Pieridae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO4406	Azadirachta indica	Species	Meliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO13287	Cedrela odorata	Species	Meliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO10266	Alaria nana	Species	Alariaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO9736	Artemisia arctica	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

Activity Type	# Activity
Potency	26
AC50	2
EC50	3
Inhibition	10
IC50	22
Activity	71
ECI	1
FDI	1
PC95	1
PC50	1
Ratio	3
Growth_index	9
AFI	10
TIME	6
CC50	1
Survival	6
mortality	21

Activity Type	# Activity
Individual protein	19
Cell line	13
Organism	147
Nucleic acid	2
Single protein	1
Non-molecular	2
Others	8
Protein complex	2

Molecular-level activity

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT1416	Individual protein	Neuropeptide S receptor	Homo sapiens	Potency	=	12589.3	nM	PubChem BioAssay data set
NPT152	Individual protein	Nuclear factor erythroid 2-related factor 2	Homo sapiens	Potency	n.a.	29092.9	nM	PubChem BioAssay data set
NPT2866	Individual protein	Replicative DNA helicase	Mycobacterium tuberculosis	AC50	=	4566.0	nM	PubChem BioAssay data set
NPT2867	Individual protein	Protein RecA	Mycobacterium tuberculosis	EC50	=	16100.0	nM	PubChem BioAssay data set
NPT2866	Individual protein	Replicative DNA helicase	Mycobacterium tuberculosis	AC50	=	44530.0	nM	PubChem BioAssay data set
NPT154	Individual protein	Mothers against decapentaplegic homolog 3	Homo sapiens	Potency	n.a.	251.2	nM	PubChem BioAssay data set
NPT10	Individual protein	Geminin	Homo sapiens	Potency	n.a.	5173.5	nM	PubChem BioAssay data set
NPT10	Individual protein	Geminin	Homo sapiens	Potency	n.a.	4109.5	nM	PubChem BioAssay data set
NPT101	Individual protein	Glucagon-like peptide 1 receptor	Homo sapiens	Potency	n.a.	5623.4	nM	PubChem BioAssay data set
NPT483	Individual protein	Prelamin-A/C	Homo sapiens	Potency	=	28183.8	nM	PubChem BioAssay data set
NPT531	Individual protein	Nuclear receptor ROR-gamma	Mus musculus	Potency	=	35481.3	nM	PubChem BioAssay data set
NPT72	Individual protein	Solute carrier organic anion transporter family member 1B3	Homo sapiens	Inhibition	=	105.39	%	PMID[23571415]
NPT73	Individual protein	Solute carrier organic anion transporter family member 1B1	Homo sapiens	Inhibition	=	65.45	%	PMID[23571415]
NPT20556	Single protein	Replicase polyprotein 1ab	Severe acute respiratory syndrome coronavirus 2	Inhibition	=	2.391	%	DOI[10.6019/CHEMBL4495564]
NPT93	Individual protein	Survival motor neuron protein	Homo sapiens	Potency	=	10000.0	nM	PubChem BioAssay data set
NPT51	Individual protein	Microtubule-associated protein tau	Homo sapiens	Potency	=	11220.2	nM	PubChem BioAssay data set
NPT478	Individual protein	Ataxin-2	Homo sapiens	Potency	n.a.	31622.8	nM	PubChem BioAssay data set
NPT861	Individual protein	Isocitrate dehydrogenase [NADP] cytoplasmic	Homo sapiens	Potency	n.a.	10322.5	nM	PubChem BioAssay data set
NPT535	Individual protein	Parathyroid hormone receptor	Homo sapiens	Potency	n.a.	44668.4	nM	PubChem BioAssay data set
NPT536	Nucleic acid	microRNA 21	Homo sapiens	Potency	=	26121.6	nM	PubChem BioAssay data set
NPT64	Individual protein	ATPase family AAA domain-containing protein 5	Homo sapiens	Potency	n.a.	20596.2	nM	PubChem BioAssay data set

In vitro activity

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT91	Cell line	KB	Homo sapiens	Activity	=	32.0	%	PMID[9134742]
NPT91	Cell line	KB	Homo sapiens	IC50	=	2.3	ug.mL-1	PMID[9134742]
NPT83	Cell line	MCF7	Homo sapiens	IC50	=	8840.0	nM	PMID[18816111]
NPT134	Cell line	SK-BR-3	Homo sapiens	IC50	=	3220.0	nM	PMID[18816111]
NPT168	Cell line	P388	Mus musculus	IC50	=	3.3	ug.mL-1	PMID[16989525]
NPT519	Cell line	SH-SY5Y	Homo sapiens	EC50	=	38.95	nM	PMID[19138859]
NPT116	Cell line	HL-60	Homo sapiens	IC50	=	5900.0	nM	PMID[21381696]
NPT134	Cell line	SK-BR-3	Homo sapiens	IC50	=	8300.0	nM	PMID[21381696]
NPT81	Cell line	A549	Homo sapiens	IC50	>	20000.0	nM	PMID[21381696]
NPT71	Cell line	HEK293	Homo sapiens	Potency	n.a.	18356.4	nM	PubChem BioAssay data set
NPT65	Cell line	HepG2	Homo sapiens	IC50	>	100000.0	nM	PMID[22586124]
NPT83	Cell line	MCF7	Homo sapiens	IC50	=	10900.0	nM	PMID[25756299]
NPT189	Cell line	Vero	Chlorocebus aethiops	CC50	=	22230.0	nM	PubChem BioAssay data set
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	IC50	=	0.8	ug.mL-1	PMID[9134742]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	IC50	=	0.72	ug.mL-1	PMID[9134742]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	IC50	=	0.039	ug.mL-1	PMID[9134742]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	IC50	=	0.02	ug.mL-1	PMID[9134742]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	IC50	=	1000.0	nM	PMID[2607354]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	IC50	=	300.0	nM	PMID[2607354]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	IC50	=	1660.0	nM	PMID[20669933]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	IC50	=	1310.0	nM	PMID[20669933]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	Potency	n.a.	3294.4	nM	PubChem BioAssay data set
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	Potency	n.a.	1651.1	nM	PubChem BioAssay data set
NPT20555	Organism	SARS-CoV-2	Severe acute respiratory syndrome coronavirus 2	Inhibition	=	-0.39	%	DOI[10.21203/rs.3.rs-23951/v1]
NPT20555	Organism	SARS-CoV-2	Severe acute respiratory syndrome coronavirus 2	Inhibition	=	0.95	%	DOI[10.6019/CHEMBL4495565]
NPT20555	Organism	SARS-CoV-2	Severe acute respiratory syndrome coronavirus 2	IC50	>	20000.0	nM	DOI[10.6019/CHEMBL4651402]
NPT20555	Organism	SARS-CoV-2	Severe acute respiratory syndrome coronavirus 2	IC50	>	19952.62	nM	DOI[10.6019/CHEMBL4651402]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	IC50	=	16900.0	nM	PMID[21381696]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	IC50	>	20000.0	nM	PMID[21381696]
NPT846	Organism	Cnaphalocrocis medinalis	Cnaphalocrocis medinalis	Activity	=	43.16	%	DOI[10.1016/j.cropro.2005.01.009]
NPT846	Organism	Cnaphalocrocis medinalis	Cnaphalocrocis medinalis	ECI	=	20.07	%	DOI[10.1016/j.cropro.2005.01.009]
NPT846	Organism	Cnaphalocrocis medinalis	Cnaphalocrocis medinalis	Activity	=	46.46	%	DOI[10.1016/j.cropro.2005.01.009]
NPT846	Organism	Cnaphalocrocis medinalis	Cnaphalocrocis medinalis	Activity	=	1.007	mg/mg/day	DOI[10.1016/j.cropro.2005.01.009]
NPT846	Organism	Cnaphalocrocis medinalis	Cnaphalocrocis medinalis	Activity	=	0.4707	mg/mg/day	DOI[10.1016/j.cropro.2005.01.009]
NPT846	Organism	Cnaphalocrocis medinalis	Cnaphalocrocis medinalis	Activity	=	2.357	mg/mg/day	DOI[10.1016/j.cropro.2005.01.009]
NPT846	Organism	Cnaphalocrocis medinalis	Cnaphalocrocis medinalis	FDI	=	18.8	%	DOI[10.1016/j.cropro.2005.01.009]
NPT1192	Organism	Spodoptera frugiperda	Spodoptera frugiperda	Ratio	=	0.11	n.a.	DOI[10.1016/j.indcrop.2012.05.014]
NPT1192	Organism	Spodoptera frugiperda	Spodoptera frugiperda	Ratio	=	0.55	n.a.	DOI[10.1016/j.indcrop.2012.05.014]
NPT1192	Organism	Spodoptera frugiperda	Spodoptera frugiperda	Ratio	=	0.71	n.a.	DOI[10.1016/j.indcrop.2012.05.014]
NPT1192	Organism	Spodoptera frugiperda	Spodoptera frugiperda	Growth_index	=	0.1	n.a.	DOI[10.1016/j.indcrop.2012.05.014]
NPT1192	Organism	Spodoptera frugiperda	Spodoptera frugiperda	Growth_index	=	0.51	n.a.	DOI[10.1016/j.indcrop.2012.12.038]
NPT1192	Organism	Spodoptera frugiperda	Spodoptera frugiperda	Growth_index	=	0.77	n.a.	DOI[10.1016/j.indcrop.2012.05.014]
NPT1192	Organism	Spodoptera frugiperda	Spodoptera frugiperda	Activity	=	13.0	%	DOI[10.1016/j.indcrop.2012.05.014]
NPT1192	Organism	Spodoptera frugiperda	Spodoptera frugiperda	Activity	=	0.0	%	DOI[10.1016/j.indcrop.2012.12.038]
NPT1192	Organism	Spodoptera frugiperda	Spodoptera frugiperda	Activity	=	15.0	%	DOI[10.1016/j.indcrop.2012.05.014]
NPT1192	Organism	Spodoptera frugiperda	Spodoptera frugiperda	Activity	=	41.7	%	DOI[10.1016/j.indcrop.2012.05.014]
NPT1192	Organism	Spodoptera frugiperda	Spodoptera frugiperda	Activity	=	54.2	%	DOI[10.1016/j.indcrop.2012.05.014]
NPT1192	Organism	Spodoptera frugiperda	Spodoptera frugiperda	Activity	=	1.35	%	DOI[10.1016/j.indcrop.2012.05.014]
NPT1192	Organism	Spodoptera frugiperda	Spodoptera frugiperda	Activity	=	2.05	%	DOI[10.1016/j.indcrop.2012.12.038]
NPT1192	Organism	Spodoptera frugiperda	Spodoptera frugiperda	AFI	=	68.8	%	DOI[10.1016/j.indcrop.2012.05.014]
NPT1192	Organism	Spodoptera frugiperda	Spodoptera frugiperda	AFI	=	74.5	%	DOI[10.1016/j.indcrop.2012.05.014]
NPT1192	Organism	Spodoptera frugiperda	Spodoptera frugiperda	AFI	=	85.6	%	DOI[10.1016/j.indcrop.2012.05.014]
NPT1192	Organism	Spodoptera frugiperda	Spodoptera frugiperda	AFI	=	89.9	%	DOI[10.1016/j.indcrop.2012.05.014]
NPT1192	Organism	Spodoptera frugiperda	Spodoptera frugiperda	AFI	=	100.0	%	DOI[10.1016/j.indcrop.2012.05.014]
NPT1192	Organism	Spodoptera frugiperda	Spodoptera frugiperda	Activity	=	30.0	%	DOI[10.1016/j.indcrop.2012.12.038]
NPT1192	Organism	Spodoptera frugiperda	Spodoptera frugiperda	Growth_index	=	0.55	n.a.	DOI[10.1016/j.indcrop.2012.12.038]
NPT1192	Organism	Spodoptera frugiperda	Spodoptera frugiperda	Growth_index	=	0.11	n.a.	DOI[10.1016/j.indcrop.2012.12.038]
NPT1192	Organism	Spodoptera frugiperda	Spodoptera frugiperda	Growth_index	=	0.71	n.a.	DOI[10.1016/j.indcrop.2012.12.038]
NPT1192	Organism	Spodoptera frugiperda	Spodoptera frugiperda	Inhibition	=	0.0	%	DOI[10.1016/j.indcrop.2012.12.038]
NPT1192	Organism	Spodoptera frugiperda	Spodoptera frugiperda	Activity	=	14.1	%	DOI[10.1016/j.indcrop.2012.12.038]
NPT1192	Organism	Spodoptera frugiperda	Spodoptera frugiperda	Activity	=	54.7	%	DOI[10.1016/j.indcrop.2012.12.038]
NPT1192	Organism	Spodoptera frugiperda	Spodoptera frugiperda	Activity	=	11.6	%	DOI[10.1016/j.indcrop.2012.12.038]
NPT1192	Organism	Spodoptera frugiperda	Spodoptera frugiperda	Activity	=	20.0	%	DOI[10.1016/j.indcrop.2012.12.038]
NPT1192	Organism	Spodoptera frugiperda	Spodoptera frugiperda	Activity	=	16.7	%	PMID[10820113]
NPT1192	Organism	Spodoptera frugiperda	Spodoptera frugiperda	Activity	=	32.5	%	DOI[10.1016/j.indcrop.2012.12.038]
NPT1192	Organism	Spodoptera frugiperda	Spodoptera frugiperda	Activity	=	3.3	%	DOI[10.1016/j.indcrop.2012.12.038]
NPT1192	Organism	Spodoptera frugiperda	Spodoptera frugiperda	Activity	=	1.9	%	PMID[10820113]
NPT1192	Organism	Spodoptera frugiperda	Spodoptera frugiperda	Activity	=	7.1	%	DOI[10.1016/j.indcrop.2012.12.038]
NPT1192	Organism	Spodoptera frugiperda	Spodoptera frugiperda	Activity	=	4.17	%	PMID[10820113]
NPT1192	Organism	Spodoptera frugiperda	Spodoptera frugiperda	Activity	=	17.9	%	PMID[10820113]
NPT1192	Organism	Spodoptera frugiperda	Spodoptera frugiperda	TIME	=	864.0	hr	PMID[10820113]
NPT1192	Organism	Spodoptera frugiperda	Spodoptera frugiperda	TIME	=	840.0	hr	PMID[10820113]
NPT1192	Organism	Spodoptera frugiperda	Spodoptera frugiperda	TIME	=	792.0	hr	PMID[10820113]
NPT1192	Organism	Spodoptera frugiperda	Spodoptera frugiperda	Activity	=	20.8	%	PMID[10820113]
NPT1192	Organism	Spodoptera frugiperda	Spodoptera frugiperda	Activity	=	52.0	mg	PMID[10820113]
NPT1192	Organism	Spodoptera frugiperda	Spodoptera frugiperda	Activity	=	122.4	mg	PMID[10820113]
NPT1192	Organism	Spodoptera frugiperda	Spodoptera frugiperda	Activity	=	147.9	mg	PMID[10820113]
NPT1192	Organism	Spodoptera frugiperda	Spodoptera frugiperda	TIME	=	576.0	hr	PMID[10820113]
NPT1192	Organism	Spodoptera frugiperda	Spodoptera frugiperda	TIME	=	552.0	hr	PMID[10820113]
NPT1192	Organism	Spodoptera frugiperda	Spodoptera frugiperda	TIME	=	528.0	hr	PMID[10820113]
NPT1192	Organism	Spodoptera frugiperda	Spodoptera frugiperda	Activity	=	2.1	mm	PMID[10820113]
NPT1192	Organism	Spodoptera frugiperda	Spodoptera frugiperda	Activity	=	2.0	mm	PMID[10820113]
NPT1192	Organism	Spodoptera frugiperda	Spodoptera frugiperda	Activity	=	2.6	mm	PMID[10820113]
NPT1192	Organism	Spodoptera frugiperda	Spodoptera frugiperda	Activity	=	2.9	mm	PMID[10820113]
NPT1192	Organism	Spodoptera frugiperda	Spodoptera frugiperda	Activity	=	2.2	mg	PMID[10820113]
NPT1192	Organism	Spodoptera frugiperda	Spodoptera frugiperda	Activity	=	2.8	mg	PMID[10820113]
NPT1192	Organism	Spodoptera frugiperda	Spodoptera frugiperda	Activity	=	3.45	mg	PMID[10820113]
NPT1192	Organism	Spodoptera frugiperda	Spodoptera frugiperda	Activity	=	3.61	mg	PMID[10820113]
NPT1192	Organism	Spodoptera frugiperda	Spodoptera frugiperda	Activity	=	4.95	mg	PMID[10820113]
NPT1192	Organism	Spodoptera frugiperda	Spodoptera frugiperda	Activity	=	16.12	mg	PMID[10820113]
NPT1192	Organism	Spodoptera frugiperda	Spodoptera frugiperda	Activity	=	0.2	cm	PMID[10820113]
NPT1192	Organism	Spodoptera frugiperda	Spodoptera frugiperda	Activity	=	0.25	cm	PMID[10820113]
NPT1192	Organism	Spodoptera frugiperda	Spodoptera frugiperda	Activity	=	0.3	cm	PMID[10820113]
NPT1192	Organism	Spodoptera frugiperda	Spodoptera frugiperda	Activity	=	0.35	cm	PMID[10820113]
NPT1192	Organism	Spodoptera frugiperda	Spodoptera frugiperda	Activity	=	0.4	cm	PMID[10820113]
NPT1192	Organism	Spodoptera frugiperda	Spodoptera frugiperda	Activity	=	0.5	cm	PMID[10820113]
NPT1192	Organism	Spodoptera frugiperda	Spodoptera frugiperda	Activity	=	1.9	mg	PMID[10820113]
NPT1192	Organism	Spodoptera frugiperda	Spodoptera frugiperda	Activity	=	2.3	mg	PMID[10820113]
NPT1192	Organism	Spodoptera frugiperda	Spodoptera frugiperda	Activity	=	3.4	mg	PMID[10820113]
NPT1192	Organism	Spodoptera frugiperda	Spodoptera frugiperda	Activity	=	3.6	mg	PMID[10820113]
NPT1192	Organism	Spodoptera frugiperda	Spodoptera frugiperda	Activity	=	4.9	mg	PMID[10820113]
NPT1192	Organism	Spodoptera frugiperda	Spodoptera frugiperda	Activity	=	6.12	mg	PMID[10820113]
NPT1175	Organism	Spodoptera litura	Spodoptera litura	AFI	=	37.3	%	PMID[12137465]
NPT474	Organism	Plasmodium berghei	Plasmodium berghei	IC50	=	760.0	nM	PMID[22586124]
NPT2	Others	Unspecified	n.a.	Potency	n.a.	31622.8	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	Potency	n.a.	2059.6	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	Potency	n.a.	22387.2	nM	PubChem BioAssay data set
NPT847	Organism	Reticulitermes speratus	Reticulitermes speratus	PC95	=	218.4	ug	DOI[10.1271/bbb.56.1835]
NPT847	Organism	Reticulitermes speratus	Reticulitermes speratus	Activity	=	5.0	ug	DOI[10.1271/bbb.56.1835]
NPT847	Organism	Reticulitermes speratus	Reticulitermes speratus	Activity	=	6.8	ug	DOI[10.1271/bbb.56.1835]
NPT847	Organism	Reticulitermes speratus	Reticulitermes speratus	Activity	=	10.5	ug	DOI[10.1271/bbb.56.1835]
NPT847	Organism	Reticulitermes speratus	Reticulitermes speratus	Activity	=	11.0	ug	DOI[10.1271/bbb.56.1835]
NPT847	Organism	Reticulitermes speratus	Reticulitermes speratus	Activity	=	9.0	ug	DOI[10.1271/bbb.56.1835]
NPT847	Organism	Reticulitermes speratus	Reticulitermes speratus	Activity	=	8.5	ug	DOI[10.1271/bbb.56.1835]
NPT847	Organism	Reticulitermes speratus	Reticulitermes speratus	PC50	=	49.0	ug	DOI[10.1271/bbb.56.1835]
NPT847	Organism	Reticulitermes speratus	Reticulitermes speratus	Activity	=	80.0	%	DOI[10.1271/bbb.56.1835]
NPT1077	Organism	Drosophila melanogaster	Drosophila melanogaster	AFI	=	81.0	%	DOI[10.1016/j.indcrop.2012.05.014]
NPT1077	Organism	Drosophila melanogaster	Drosophila melanogaster	AFI	=	98.0	%	DOI[10.1016/j.indcrop.2012.05.014]
NPT1077	Organism	Drosophila melanogaster	Drosophila melanogaster	AFI	=	100.0	%	DOI[10.1016/j.indcrop.2012.05.014]
NPT2	Others	Unspecified	n.a.	Potency	n.a.	29092.9	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	Potency	n.a.	7943.3	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	Potency	n.a.	10000.0	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	Potency	n.a.	15848.9	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	EC50	=	895.0	nM	PubChem BioAssay data set
NPT21772	Protein complex	GroEL/GroES	Escherichia coli	Inhibition	=	83.0	%	PMID[30852084]
NPT21772	Protein complex	GroEL/GroES	Escherichia coli	Inhibition	=	65.0	%	PMID[30852084]

In vivo activity

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT1192	Organism	Spodoptera frugiperda	Spodoptera frugiperda	mortality	=	8.4	%	DOI[10.1016/j.indcrop.2012.05.014]
NPT1192	Organism	Spodoptera frugiperda	Spodoptera frugiperda	mortality	=	100.0	%	DOI[10.1016/j.indcrop.2012.12.038]
NPT1192	Organism	Spodoptera frugiperda	Spodoptera frugiperda	mortality	=	11.6	%	DOI[10.1016/j.indcrop.2012.05.014]
NPT1192	Organism	Spodoptera frugiperda	Spodoptera frugiperda	mortality	=	98.7	%	DOI[10.1016/j.indcrop.2012.12.038]
NPT1192	Organism	Spodoptera frugiperda	Spodoptera frugiperda	mortality	=	38.0	%	DOI[10.1016/j.indcrop.2012.12.038]
NPT1192	Organism	Spodoptera frugiperda	Spodoptera frugiperda	mortality	=	70.8	%	DOI[10.1016/j.indcrop.2012.12.038]
NPT1192	Organism	Spodoptera frugiperda	Spodoptera frugiperda	mortality	=	33.0	%	DOI[10.1016/j.indcrop.2012.12.038]
NPT1192	Organism	Spodoptera frugiperda	Spodoptera frugiperda	mortality	=	48.3	%	PMID[10820113]
NPT1192	Organism	Spodoptera frugiperda	Spodoptera frugiperda	mortality	=	38.3	%	PMID[10820113]
NPT1192	Organism	Spodoptera frugiperda	Spodoptera frugiperda	mortality	=	33.3	%	PMID[10820113]
NPT1192	Organism	Spodoptera frugiperda	Spodoptera frugiperda	mortality	=	25.0	%	PMID[10820113]
NPT847	Organism	Reticulitermes speratus	Reticulitermes speratus	Survival	=	13.3	%	DOI[10.1271/bbb.56.1835]
NPT847	Organism	Reticulitermes speratus	Reticulitermes speratus	Survival	=	23.3	%	DOI[10.1271/bbb.56.1835]
NPT847	Organism	Reticulitermes speratus	Reticulitermes speratus	Survival	=	49.3	%	DOI[10.1271/bbb.56.1835]
NPT847	Organism	Reticulitermes speratus	Reticulitermes speratus	Survival	=	39.3	%	DOI[10.1271/bbb.56.1835]
NPT847	Organism	Reticulitermes speratus	Reticulitermes speratus	Survival	=	51.3	%	DOI[10.1271/bbb.56.1835]
NPT847	Organism	Reticulitermes speratus	Reticulitermes speratus	Survival	=	82.0	%	DOI[10.1271/bbb.56.1835]
NPT1077	Organism	Drosophila melanogaster	Drosophila melanogaster	mortality	=	100.0	%	DOI[10.1016/j.indcrop.2012.12.038]
NPT1077	Organism	Drosophila melanogaster	Drosophila melanogaster	mortality	=	87.1	%	DOI[10.1016/j.indcrop.2012.12.038]
NPT1077	Organism	Drosophila melanogaster	Drosophila melanogaster	mortality	=	11.0	%	DOI[10.1016/j.indcrop.2012.12.038]

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
-	Drosophila melanogaster	LC50	=	11.93	ug.mL-1	DOI[10.1016/j.indcrop.2012.12.038]
-	Spodoptera frugiperda	LC50	=	39.0	ppm	PMID[10820113]
-	Spodoptera frugiperda	LD50	=	10.78	ug ml-1	DOI[10.1016/j.indcrop.2012.12.038]

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 NPC209364 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	12324
0.1-0.2	35153
0.2-0.3	2110
0.3-0.4	195
0.4-0.5	25
0.5-0.6	24
0.6-0.7	8
0.7-0.8	0
0.8-0.85	1
0.85-0.9	0
0.9-0.95	0
0.95-1	1

Similarity Score	Similarity Level	Natural Product ID
1.0	High Similarity	NPC605015
0.8077	Intermediate Similarity	NPC302392
0.7922	Intermediate Similarity	NPC473753
0.7895	Intermediate Similarity	NPC473766
0.7867	Intermediate Similarity	NPC286722
0.7662	Intermediate Similarity	NPC96443
0.7662	Intermediate Similarity	NPC473473
0.7662	Intermediate Similarity	NPC290400
0.7662	Intermediate Similarity	NPC475295
0.7568	Intermediate Similarity	NPC60973
0.7568	Intermediate Similarity	NPC605384
0.75	Intermediate Similarity	NPC5079
0.7237	Intermediate Similarity	NPC107646
0.7	Intermediate Similarity	NPC126723
0.6883	Remote Similarity	NPC602263
0.6875	Remote Similarity	NPC475381
0.6709	Remote Similarity	NPC134254
0.6709	Remote Similarity	NPC335761
0.6625	Remote Similarity	NPC302369
0.622	Remote Similarity	NPC197596
0.622	Remote Similarity	NPC51568
0.622	Remote Similarity	NPC234660
0.5904	Remote Similarity	NPC470939
0.5904	Remote Similarity	NPC39986
0.5632	Remote Similarity	NPC472653
0.5632	Remote Similarity	NPC237155
0.561	Remote Similarity	NPC604270
0.5581	Remote Similarity	NPC263265
0.5435	Remote Similarity	NPC469846
0.5412	Remote Similarity	NPC473368
0.5393	Remote Similarity	NPC611267
0.5294	Remote Similarity	NPC663
0.5294	Remote Similarity	NPC224394
0.5275	Remote Similarity	NPC271235
0.5244	Remote Similarity	NPC474242
0.5176	Remote Similarity	NPC238843
0.5176	Remote Similarity	NPC199044
0.5172	Remote Similarity	NPC246164
0.5172	Remote Similarity	NPC272590
0.5165	Remote Similarity	NPC193798
0.5116	Remote Similarity	NPC56197
0.5111	Remote Similarity	NPC305016
0.5056	Remote Similarity	NPC30222
0.5054	Remote Similarity	NPC25255
0.5054	Remote Similarity	NPC159232
0.5053	Remote Similarity	NPC472651

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC209364 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.5 or Top200).

range	Tanimoto Coefficient
0-0.1	3792
0.1-0.2	5316
0.2-0.3	42
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