NPASS Compound

Natural Product: NPC232924

Natural Product ID	NPC232924
Common Name ? The InCHIKey will be temporarily assigned as the "Common Name" if no IUPAC name or alternative short name is available.	JCTYWRARKVGOBK-CQSZACIVSA-N
IUPAC Name	n.a.
Synonyms	(-)-Roemerine
Synthetic Gene Cluster	n.a.
ChEMBL Identifier	CHEMBL483825
PubChem CID	119204
Chemical Classification	CHEMONTID:0000000 [Organic compounds] [CHEMONTID:0000279] Alkaloids and derivatives [CHEMONTID:0000381] Aporphines

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 38 42 0 0 0 0 0 0 0 0999 V2000 -3.1810 1.9204 -0.5671 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3744 0.7429 -0.7165 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1285 -0.4704 -0.7065 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7409 -1.4535 0.3562 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2679 -1.6563 0.2619 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6684 -2.8816 0.2458 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7132 -2.9248 0.1516 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5193 -1.8105 0.0727 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8643 -0.5833 0.0925 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6611 0.6313 -0.0027 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0154 0.5850 -0.0869 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7292 1.7877 -0.1677 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0538 2.9855 -0.1605 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6785 3.0358 -0.0752 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9555 1.8415 0.0058 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4937 1.9905 0.0850 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2684 0.7544 0.2243 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4964 -0.4899 0.1849 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8080 -2.2731 -0.0075 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8083 -3.5961 0.4829 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4982 -4.0759 0.1224 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3609 2.4138 -1.5476 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1594 1.6955 -0.0644 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6311 2.6361 0.0779 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0193 -0.9411 -1.7218 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2123 -0.1865 -0.6433 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2705 -2.3968 0.1560 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0371 -1.0422 1.3424 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2587 -3.7823 0.3047 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5396 -0.3481 -0.0919 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7989 1.7880 -0.2354 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5966 3.9289 -0.2227 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1498 3.9851 -0.0698 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6975 2.7206 0.9230 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8070 2.5717 -0.8330 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7672 0.7670 1.2424 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8838 -3.6512 1.5851 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5669 -4.2179 0.0032 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 1 0 8 19 1 0 19 20 1 0 20 21 1 0 17 2 1 0 18 5 2 0 21 7 1 0 18 9 1 0 15 10 1 0 1 22 1 0 1 23 1 0 1 24 1 0 3 25 1 0 3 26 1 0 4 27 1 0 4 28 1 0 6 29 1 0 11 30 1 0 12 31 1 0 13 32 1 0 14 33 1 0 16 34 1 0 16 35 1 0 17 36 1 1 20 37 1 0 20 38 1 0 M END

Standard InCHIKey	JCTYWRARKVGOBK-CQSZACIVSA-N
Standard InCHI	InChI=1S/C18H17NO2/c1-19-7-6-12-9-15-18(21-10-20-15)17-13-5-3-2-4-11(13)8-14(19)16(12)17/h2-5,9,14H,6-8,10H2,1H3/t14-/m1/s1
SMILES	CN1CCc2cc3c(c4-c5ccccc5C[C@@H]1c24)OCO3

Calculated Properties

Physi-Chem Properties

Molecular Weight:	279.13	Volume:	289.86 ? Van der Waals volume.
Dense:	0.963	LogP:	3.341 ? The logarithm of the n-octanol/water distribution coefficients.
logD7.4:	2.865 ? The logarithm of the n-octanol/water distribution coefficient at pH=7.4.	LogS:	-3.588 ? The logarithm of aqueous solubility value.
Rotatable Bonds:	0.0	Rigid Bonds:	24.0
TPSA:	21.7 ? Topological Polar Surface Area.	H-Bond Acceptor:	3.0
H-Bond Donor:	0.0	Rings:	5.0
Heavy Atoms:	3.0

MedChem Properties

QED Drug-Likeness Score:	0.739	GASA:	1.0 ? GASA represents the probability of being difficult to synthesize, ranging from 0 to 1.
Synthetic Accessibility Score:	3.024	Fsp³:	0.333
MCE-18:	82.0 ? MCE-18 stands for medicinal chemistry evolution.MCE-18≥45 is considered a suitable value.	Lipinski Rule-of-5:	Rejected
Pfizer Rule:	Accepted	GSK Rule:	Rejected
Golden Triangle Rule:	Rejected	BMS Rule:	0
Chelating Alert:	0	PAINS Alert:	0
Colloidal aggregators:	0.691	Fluc inhibitor:	0.123 ? The fluc inhibitor value is the probability of being fLuc inhibitors, within the range of 0 to 1.
Blue fluorescence:	0.712 ? The blue fluorescence value is the probability of being blue fluorescence, within the range of 0 to 1	Green fluorescence:	0.382 ? The green fluorescence value is the probability of being green fluorescence, within the range of 0 to 1
Reactive compounds:	0.019	Promiscuous compounds:	0.603

ADMET Properties (ADMETlab3.0)

ADMET: Absorption

Caco-2 Permeability:	-4.624	MDCK Permeability:	-4.606
Pgp-inhibitor:	0.723	Pgp-substrate:	0.159
PAMPA:	0.039 ? 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%):	0.135	30% Bioavailability (F30%):	0.056
50% Bioavailability (F50%):	0.872

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.999	MRP1:	0.904
Plasma Protein Binding (PPB):	85.099%	Volume Distribution (VD):	0.659
Fu:	15.437% ? The fraction unbound in plasms.	OATP1B1 inhibitor:	0.902
OATP1B3 inhibitor:	0.802	BCRP inhibitor:	0.416
BSEP inhibitor:	0.991

ADMET: Metabolism

CYP1A2-inhibitor:	1.0	CYP1A2-substrate:	0.053
CYP2C19-inhibitor:	0.993	CYP2C19-substrate:	0.004
CYP2C9-inhibitor:	0.864	CYP2C9-substrate:	1.0
CYP2D6-inhibitor:	1.0	CYP2D6-substrate:	0.475
CYP3A4-inhibitor:	0.966	CYP3A4-substrate:	0.876
CYP2B6-substrate:	1.0	CYP2C8-inhibitor:	0.0
HLM stability:	0.527 ? 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):

7.369

Half-life (T1/2):

2.135

ADMET: Toxicity

hERG Blockers:	0.376	hERG Blockers (10um):	0.661
Human Hepatotoxicity (H-HT):	0.642	Drug-induced Liver Injury (DILI):	0.07
AMES Toxicity:	0.823	Rat Oral Acute Toxicity:	0.458
Maximum Recommended Daily Dose:	0.855	Skin Sensitization:	0.833
Carcinogencity:	0.835	Eye Corrosion:	0.003
Eye Irritation:	0.715	Respiratory Toxicity:	0.672
Drug-induced Neurotoxicity:	0.78	Ototoxicity:	0.42
Hematotoxicity:	0.204	Drug-induced Nephrotoxicity:	0.279
Genotoxicity:	0.578	RPMI-8226 Immunitoxicity:	0.043
A549 Cytotoxicity:	0.088	Hek293 Cytotoxicity:	0.385
BCF:	2.173 ? 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:	4.246 ? 48 hour Tetrahymena pyriformis IGC50. The unit of IGC50 is -log10[(mg/L)/(1000*MW)].
LC50DM:	5.887 ? 48 hour Daphnia magna LC50. The unit of LC50DM is -log10[(mg/L)/(1000*MW)].	LC50FM:	5.209 ? 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
NPO15299	Sandoricum koetjape	Species	Meliaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[10479314]
NPO12483	Holarrhena floribunda	Species	Apocynaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[10650079]
NPO29471	Achyrocline satureioides	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	PMID[11858757]
NPO15299	Sandoricum koetjape	Species	Meliaceae	Eukaryota	stems	n.a.	n.a.	PMID[1517737]
NPO13353	Sedum sarmentosum	Species	Crassulaceae	Eukaryota	n.a.	aerial part	n.a.	PMID[15577228]
NPO13465	Salvia broussonetii	Species	Lamiaceae	Eukaryota	roots	n.a.	n.a.	PMID[15969497]
NPO12483	Holarrhena floribunda	Species	Apocynaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[16441070]
NPO4368	Magnolia officinalis	Species	Magnoliaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[1659613]
NPO4368	Magnolia officinalis	Species	Magnoliaceae	Eukaryota	stem bark	n.a.	n.a.	PMID[17918910]
NPO11791	Magnolia obovata	Species	Magnoliaceae	Eukaryota	n.a.	stem	n.a.	PMID[18175990]
NPO4368	Magnolia officinalis	Species	Magnoliaceae	Eukaryota	Stems; Barks	n.a.	n.a.	PMID[19086868]
NPO12483	Holarrhena floribunda	Species	Apocynaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[19299148]
NPO3478	Nelumbo nucifera	Species	Nelumbonaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[19919095]
NPO11791	Magnolia obovata	Species	Magnoliaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[21625478]
NPO13353	Sedum sarmentosum	Species	Crassulaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[22085682]
NPO15299	Sandoricum koetjape	Species	Meliaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[22672802]
NPO3478	Nelumbo nucifera	Species	Nelumbonaceae	Eukaryota	flower buds and leaves	Khon Kaen province, Thailand	2010	PMID[23270663]
NPO3478	Nelumbo nucifera	Species	Nelumbonaceae	Eukaryota	Leaves	n.a.	n.a.	PMID[23642481]
NPO4368	Magnolia officinalis	Species	Magnoliaceae	Eukaryota	n.a.	bark	n.a.	PMID[23823874]
NPO22181	Leibnitzia anandria	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	PMID[24699147]
NPO29471	Achyrocline satureioides	Species	Asteraceae	Eukaryota	aerial parts	Alpa Corral, Cordoba, Argentina	2008-Aug	PMID[25517209]
NPO21410	Populus balsamifera	Species	Salicaceae	Eukaryota	Buds	n.a.	n.a.	PMID[25927817]
NPO3478	Nelumbo nucifera	Species	Nelumbonaceae	Eukaryota	Flowers	n.a.	n.a.	PMID[26462418]
NPO13745	Gynoxys verrucosa	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	PMID[27057812]
NPO15190	Chloranthus fortunei	Species	Chloranthaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[27997206]
NPO4368	Magnolia officinalis	Species	Magnoliaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[28485933]
NPO6698	Euphorbia pithyusa	Species	Euphorbiaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[28671832]
NPO21410	Populus balsamifera	Species	Salicaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[38612781]
NPO25118	Centaurea benedicta	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	PMID[39771277]
NPO10978	Annona senegalensis	Species	Annonaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[7623038]
NPO10978	Annona senegalensis	Species	Annonaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[8882434]
NPO8583	Angelica japonica	Species	Apiaceae	Eukaryota	n.a.	root	n.a.	PMID[9987830]
NPO17336	Benincasa hispida	Species	Cucurbitaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO3478	Nelumbo nucifera	Species	Nelumbonaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO22181	Leibnitzia anandria	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO10978	Annona senegalensis	Species	Annonaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO4368	Magnolia officinalis	Species	Magnoliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO2568	Posidonia oceanica	Species	Posidoniaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO11791	Magnolia obovata	Species	Magnoliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO15299	Sandoricum koetjape	Species	Meliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO15190	Chloranthus fortunei	Species	Chloranthaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO3482	Alpinia flabellata	Species	Zingiberaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO12018	Alternaria bataticola	Species	Pleosporaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO8583	Angelica japonica	Species	Apiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO10905	Baccharis truncata	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO18026	Bipolaris sacchari	Species	Pleosporaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO7009	Callyspongia spinosissima	Species	Callyspongiidae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO25118	Centaurea benedicta	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO27148	Chuquiraga erinacea	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO11592	Cuphea hyssopifolia	Species	Lythraceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO5998	Echinoclathria subhispida	Species	Microcionidae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO13617	Eria rigida	Species	Orchidaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO17166	Euphorbia palustris	Species	Euphorbiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO6698	Euphorbia pithyusa	Species	Euphorbiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO13228	Farfugium japonicum	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO4282	Fouquieria diguetii	Species	Fouquieriaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO7844	Fritillaria hupehensis	Species	Liliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO13745	Gynoxys verrucosa	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO12483	Holarrhena floribunda	Species	Apocynaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO2680	Holothuria squamifera	Species	Holothuriidae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO15992	Hypogymnia vittata	Species	Parmeliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO9133	Lathyrus latifolius	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO14194	Mamestra brassicae	Species	Noctuidae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO11246	Ononis viscosa	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO8721	Parectatosoma mocquerysi	Species	Anisacanthidae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO15514	Pedicularis rex	Species	Orobanchaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO273	Phyllobates bicolor	Species	Dendrobatidae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO10532	Pinus edulis	Species	Pinaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO2043	Pseudocyphellaria coronata	Species	Lobariaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO9538	Pterocarpus erinaceus	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO10048	Pyrus bourgaeana	Species	Rosaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO13465	Salvia broussonetii	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO13353	Sedum sarmentosum	Species	Crassulaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO14329	Sigillina signifera	Species	Polycitoridae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO17358	Sorbus torminalis	Species	Rosaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO15405	Suaeda maritima	Species	Chenopodiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO13018	Thelephora aurantiotincta	Species	Thelephoraceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO2070	Thioalkalivibrio versutus	Species	Ectothiorhodospiraceae	Bacteria	n.a.	n.a.	n.a.	Database[COCONUT]
NPO14455	Triunia erythrocarpa	Species	Proteaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO20325	Dictyodendrilla cavernosa	Species	Dictyodendrillidae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO18333	Sphaerophysa salsula	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO29471	Achyrocline satureioides	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO19888	Doronicum grandiflorum	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO24050	Stephania glabra	Species	Menispermaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO21780	Strychnos gossweileri	Species	Loganiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO21410	Populus balsamifera	Species	Salicaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO24183	Brickellia dentata	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO7002	Ardisia hortorum	Species	Primulaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO20965	Oxytropis lanata	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO20581	Sargassum fulvellum	Species	Sargassaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO23885	Agathosma bisulca	Species	Rutaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO13528	Funneliformis mosseae	Species	Glomeraceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO1327	Heliothis maritima	Species	Noctuidae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO22738	Horsfieldia iryaghedhi	Species	Myristicaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO24365	Hymenoxys ivesiana	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO23414	Karwinskia subcordata	Species	Rhamnaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO23550	Maytenus octogona	Species	Celastraceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO23461	Medicago hispida	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO19027	Passiflora coccinea	Species	Passifloraceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO23282	Russula paludosa	Species	Russulaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO17336	Benincasa hispida	Species	Cucurbitaceae	Eukaryota	Fruit	n.a.	n.a.	Database[FooDB]
NPO3478	Nelumbo nucifera	Species	Nelumbonaceae	Eukaryota	Fruit	n.a.	n.a.	Database[FooDB]
NPO3478	Nelumbo nucifera	Species	Nelumbonaceae	Eukaryota	Rhizome	n.a.	n.a.	Database[FooDB]
NPO10532	Pinus edulis	Species	Pinaceae	Eukaryota	Seed	n.a.	n.a.	Database[FooDB]
NPO3478	Nelumbo nucifera	Species	Nelumbonaceae	Eukaryota	Seed	n.a.	n.a.	Database[FooDB]
NPO17336	Benincasa hispida	Species	Cucurbitaceae	Eukaryota		n.a.	n.a.	Database[FooDB]
NPO3478	Nelumbo nucifera	Species	Nelumbonaceae	Eukaryota		n.a.	n.a.	Database[FooDB]
NPO10532	Pinus edulis	Species	Pinaceae	Eukaryota		n.a.	n.a.	Database[FooDB]
NPO3478	Nelumbo nucifera	Species	Nelumbonaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO17336	Benincasa hispida	Species	Cucurbitaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO4368	Magnolia officinalis	Species	Magnoliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO13353	Sedum sarmentosum	Species	Crassulaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO13228	Farfugium japonicum	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO11791	Magnolia obovata	Species	Magnoliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO24050	Stephania glabra	Species	Menispermaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO7844	Fritillaria hupehensis	Species	Liliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO13018	Thelephora aurantiotincta	Species	Thelephoraceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO12483	Holarrhena floribunda	Species	Apocynaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO8583	Angelica japonica	Species	Apiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO7002	Ardisia hortorum	Species	Primulaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO21410	Populus balsamifera	Species	Salicaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO4368	Magnolia officinalis	Species	Magnoliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO21410	Populus balsamifera	Species	Salicaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO3478	Nelumbo nucifera	Species	Nelumbonaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO22181	Leibnitzia anandria	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO13228	Farfugium japonicum	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO8583	Angelica japonica	Species	Apiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO13353	Sedum sarmentosum	Species	Crassulaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO7844	Fritillaria hupehensis	Species	Liliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO17336	Benincasa hispida	Species	Cucurbitaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO15299	Sandoricum koetjape	Species	Meliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO11791	Magnolia obovata	Species	Magnoliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO13018	Thelephora aurantiotincta	Species	Thelephoraceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO24050	Stephania glabra	Species	Menispermaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO12483	Holarrhena floribunda	Species	Apocynaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO3482	Alpinia flabellata	Species	Zingiberaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO7002	Ardisia hortorum	Species	Primulaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO9133	Lathyrus latifolius	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO4368	Magnolia officinalis	Species	Magnoliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO3478	Nelumbo nucifera	Species	Nelumbonaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO13353	Sedum sarmentosum	Species	Crassulaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO21410	Populus balsamifera	Species	Salicaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO13228	Farfugium japonicum	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO11791	Magnolia obovata	Species	Magnoliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO24050	Stephania glabra	Species	Menispermaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO17166	Euphorbia palustris	Species	Euphorbiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO9133	Lathyrus latifolius	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO17336	Benincasa hispida	Species	Cucurbitaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO3478	Nelumbo nucifera	Species	Nelumbonaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO4368	Magnolia officinalis	Species	Magnoliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO11791	Magnolia obovata	Species	Magnoliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO7844	Fritillaria hupehensis	Species	Liliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO13353	Sedum sarmentosum	Species	Crassulaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO17336	Benincasa hispida	Species	Cucurbitaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO14194	Mamestra brassicae	Species	Noctuidae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO8721	Parectatosoma mocquerysi	Species	Anisacanthidae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO24183	Brickellia dentata	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO22498	Lithocarpus haipinii	Species	Fagaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO6698	Euphorbia pithyusa	Species	Euphorbiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO15514	Pedicularis rex	Species	Orobanchaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO25118	Centaurea benedicta	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO14329	Sigillina signifera	Species	Polycitoridae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO19668.1	Euphorbia characias subsp. wulfenii	Subspecies	Euphorbiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO15405	Suaeda maritima	Species	Chenopodiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO22738	Horsfieldia iryaghedhi	Species	Myristicaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO8583	Angelica japonica	Species	Apiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO12018	Alternaria bataticola	Species	Pleosporaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO11592	Cuphea hyssopifolia	Species	Lythraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO4282	Fouquieria diguetii	Species	Fouquieriaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO2680	Holothuria squamifera	Species	Holothuriidae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO10905	Baccharis truncata	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO11791	Magnolia obovata	Species	Magnoliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO22181	Leibnitzia anandria	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO20581	Sargassum fulvellum	Species	Sargassaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO13353	Sedum sarmentosum	Species	Crassulaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO15190	Chloranthus fortunei	Species	Chloranthaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO10532	Pinus edulis	Species	Pinaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO13745	Gynoxys verrucosa	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO5998	Echinoclathria subhispida	Species	Microcionidae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO13228	Farfugium japonicum	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO23282	Russula paludosa	Species	Russulaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO10978	Annona senegalensis	Species	Annonaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO19888	Doronicum grandiflorum	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO2568	Posidonia oceanica	Species	Posidoniaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO9133	Lathyrus latifolius	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO13617	Eria rigida	Species	Orchidaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO12483	Holarrhena floribunda	Species	Apocynaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO2043	Pseudocyphellaria coronata	Species	Lobariaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO9538	Pterocarpus erinaceus	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO7844	Fritillaria hupehensis	Species	Liliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO22942	Moesziomyces antarcticus	Species	Ustilaginaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO15992	Hypogymnia vittata	Species	Parmeliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO17358	Sorbus torminalis	Species	Rosaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO10048	Pyrus bourgaeana	Species	Rosaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO15299	Sandoricum koetjape	Species	Meliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO22629	Spongia vaginalis	Species	Spongiidae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO27148	Chuquiraga erinacea	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO273	Phyllobates bicolor	Species	Dendrobatidae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO11246	Ononis viscosa	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO14455	Triunia erythrocarpa	Species	Proteaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO18026	Bipolaris sacchari	Species	Pleosporaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO17336	Benincasa hispida	Species	Cucurbitaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO19027	Passiflora coccinea	Species	Passifloraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO17166	Euphorbia palustris	Species	Euphorbiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO3482	Alpinia flabellata	Species	Zingiberaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO20704	Conus gladiator	Species	Conidae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO7009	Callyspongia spinosissima	Species	Callyspongiidae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO7002	Ardisia hortorum	Species	Primulaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO2070	Thioalkalivibrio versutus	Species	Ectothiorhodospiraceae	Bacteria	n.a.	n.a.	n.a.	Database[UNPD]
NPO4368	Magnolia officinalis	Species	Magnoliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO21410	Populus balsamifera	Species	Salicaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO20965	Oxytropis lanata	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO23885	Agathosma bisulca	Species	Rutaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO1327	Heliothis maritima	Species	Noctuidae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO22436	Lora quadra	n.a.	n.a.	n.a.	n.a.	n.a.	n.a.	Database[UNPD]
NPO23461	Medicago hispida	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO13018	Thelephora aurantiotincta	Species	Thelephoraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO20325	Dictyodendrilla cavernosa	Species	Dictyodendrillidae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO24050	Stephania glabra	Species	Menispermaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO13465	Salvia broussonetii	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO29471	Achyrocline satureioides	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO21468	Dilophus guineensis	Species	Dictyotaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO23550	Maytenus octogona	Species	Celastraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO18333	Sphaerophysa salsula	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO21780	Strychnos gossweileri	Species	Loganiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO3478	Nelumbo nucifera	Species	Nelumbonaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO23414	Karwinskia subcordata	Species	Rhamnaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO24365	Hymenoxys ivesiana	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO13528	Funneliformis mosseae	Species	Glomeraceae	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	6
pKb	6
Ki	3
Kb	6
IC50	4
ED50	13
Selectivity ratio	1
Activity	1

Activity Type	# Activity
Individual protein	22
Cell line	10
Protein-protein interaction	1
Non-molecular	5
Others	1
Selectivity group	1

Molecular-level activity

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT199	Individual protein	DNA polymerase kappa	Homo sapiens	Potency	n.a.	16833.6	nM	PubChem BioAssay data set
NPT292	Individual protein	Serotonin 2c (5-HT2c) receptor	Homo sapiens	pKb	=	7.82	n.a.	PMID[30108948]
NPT291	Individual protein	Serotonin 2b (5-HT2b) receptor	Homo sapiens	pKb	=	7.08	n.a.	PMID[30108948]
NPT290	Individual protein	Serotonin 2a (5-HT2a) receptor	Homo sapiens	pKb	=	7.88	n.a.	PMID[30108948]
NPT1788	Individual protein	Alpha-1a adrenergic receptor	Homo sapiens	pKb	=	6.38	n.a.	PMID[30108948]
NPT1789	Individual protein	Alpha-1b adrenergic receptor	Homo sapiens	pKb	=	6.57	n.a.	PMID[30108948]
NPT221	Individual protein	Alpha-1d adrenergic receptor	Homo sapiens	pKb	=	7.34	n.a.	PMID[30108948]
NPT1788	Individual protein	Alpha-1a adrenergic receptor	Homo sapiens	Ki	=	251.19	nM	PMID[30108948]
NPT1789	Individual protein	Alpha-1b adrenergic receptor	Homo sapiens	Ki	=	3162.28	nM	PMID[30108948]
NPT221	Individual protein	Alpha-1d adrenergic receptor	Homo sapiens	Ki	=	630.96	nM	PMID[30108948]
NPT290	Individual protein	Serotonin 2a (5-HT2a) receptor	Homo sapiens	Kb	=	10.8	nM	PMID[30108948]
NPT291	Individual protein	Serotonin 2b (5-HT2b) receptor	Homo sapiens	Kb	=	84.0	nM	PMID[30108948]
NPT292	Individual protein	Serotonin 2c (5-HT2c) receptor	Homo sapiens	Kb	=	15.1	nM	PMID[30108948]
NPT1788	Individual protein	Alpha-1a adrenergic receptor	Homo sapiens	Kb	=	338.0	nM	PMID[30108948]
NPT1789	Individual protein	Alpha-1b adrenergic receptor	Homo sapiens	Kb	=	266.0	nM	PMID[30108948]
NPT221	Individual protein	Alpha-1d adrenergic receptor	Homo sapiens	Kb	=	46.0	nM	PMID[30108948]
NPT243	Individual protein	Dopamine D2 receptor	Homo sapiens	IC50	=	18800.0	nM	PMID[37172474]
NPT50	Individual protein	Tyrosyl-DNA phosphodiesterase 1	Homo sapiens	Potency	=	79432.8	nM	PubChem BioAssay data set
NPT55	Individual protein	Putative fructose-1,6-bisphosphate aldolase	Giardia intestinalis	Potency	=	2233.4	nM	PubChem BioAssay data set
NPT533	Protein-protein interaction	Runt-related transcription factor 1/Core-binding factor subunit beta	Homo sapiens	Potency	n.a.	14125.4	nM	PubChem BioAssay data set
NPT67	Individual protein	Cholinesterase	Equus caballus	IC50	=	2800.0	nM	PMID[37172474]
NPT66	Individual protein	Acetylcholinesterase	Electrophorus electricus	IC50	=	8320.0	nM	PMID[37172474]
NPT49	Individual protein	DNA-(apurinic or apyrimidinic site) lyase	Homo sapiens	Potency	n.a.	7079.5	nM	PubChem BioAssay data set

In vitro activity

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT762	Cell line	A-431	Homo sapiens	ED50	=	4.3	ug ml-1	PMID[7623038]
NPT1851	Cell line	Col2	Homo sapiens	ED50	=	5.8	ug ml-1	PMID[7623038]
NPT2049	Cell line	HT	Homo sapiens	ED50	=	6.4	ug ml-1	PMID[7623038]
NPT858	Cell line	LNCaP	Homo sapiens	ED50	=	10.7	ug ml-1	PMID[7623038]
NPT1034	Cell line	Lu1	Homo sapiens	ED50	=	6.6	ug ml-1	PMID[7623038]
NPT147	Cell line	SK-MEL-2	Homo sapiens	ED50	>	20.0	ug ml-1	PMID[7623038]
NPT168	Cell line	P388	Mus musculus	ED50	>	5.0	ug ml-1	PMID[7623038]
NPT133	Cell line	ZR-75-1	Homo sapiens	ED50	>	20.0	ug ml-1	PMID[7623038]
NPT519	Cell line	SH-SY5Y	Homo sapiens	Activity	=	73.0	%	PMID[37172474]
NPT113	Cell line	RAW264.7	Mus musculus	IC50	=	1390.0	nM	PMID[33454546]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	ED50	=	8.3	ug ml-1	PMID[7623038]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	ED50	>	20.0	ug ml-1	PMID[7623038]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	ED50	=	0.6	ug ml-1	PMID[7623038]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	ED50	=	5.0	ug ml-1	PMID[7623038]
NPT2	Others	Unspecified	n.a.	Potency	n.a.	17782.8	nM	PubChem BioAssay data set
NPT22130	Selectivity group	Serotonin 2 receptors; 5-HT2a & 5-HT2c	Homo sapiens	Selectivity ratio	=	1.0	n.a.	PMID[30108948]

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 NPC232924 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	35649
0.1-0.2	13350
0.2-0.3	672
0.3-0.4	124
0.4-0.5	28
0.5-0.6	10
0.6-0.7	14
0.7-0.8	0
0.8-0.85	0
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	NPC306902
0.7895	Intermediate Similarity	NPC326316
0.7895	Intermediate Similarity	NPC81733
0.7419	Intermediate Similarity	NPC266753
0.7419	Intermediate Similarity	NPC160298
0.7188	Intermediate Similarity	NPC298979
0.7143	Intermediate Similarity	NPC219341
0.7143	Intermediate Similarity	NPC605845
0.7097	Intermediate Similarity	NPC63997
0.7097	Intermediate Similarity	NPC16805
0.7097	Intermediate Similarity	NPC167546
0.6825	Remote Similarity	NPC247389
0.6615	Remote Similarity	NPC476432
0.6615	Remote Similarity	NPC24264
0.6615	Remote Similarity	NPC126284
0.6615	Remote Similarity	NPC261206
0.6615	Remote Similarity	NPC600694
0.6567	Remote Similarity	NPC128560
0.6567	Remote Similarity	NPC229166
0.6418	Remote Similarity	NPC320223
0.6364	Remote Similarity	NPC19520
0.6232	Remote Similarity	NPC114364
0.6176	Remote Similarity	NPC600118
0.6176	Remote Similarity	NPC610764
0.6032	Remote Similarity	NPC470925
0.5909	Remote Similarity	NPC195075
0.5909	Remote Similarity	NPC27410
0.5634	Remote Similarity	NPC602113
0.5625	Remote Similarity	NPC99659
0.5625	Remote Similarity	NPC325871
0.5593	Remote Similarity	NPC239854
0.5278	Remote Similarity	NPC248642
0.5217	Remote Similarity	NPC136508
0.5211	Remote Similarity	NPC226102
0.5139	Remote Similarity	NPC199465

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC232924 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.5 or Top200).

range	Tanimoto Coefficient
0-0.1	4776
0.1-0.2	4276
0.2-0.3	89
0.3-0.4	7
0.4-0.5	2
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