NPASS Compound

Natural Product: NPC249808

Natural Product ID	NPC249808
Common Name ? The InCHIKey will be temporarily assigned as the "Common Name" if no IUPAC name or alternative short name is available.	HPOHAUWWDDPHRS-ZJUUUORDSA-N
IUPAC Name	n.a.
Synonyms
Synthetic Gene Cluster	n.a.
ChEMBL Identifier	n.a.
PubChem CID	85568
Chemical Classification	CHEMONTID:0000000 [Organic compounds] [CHEMONTID:0000012] Lipids and lipid-like molecules [CHEMONTID:0000259] Prenol lipids [CHEMONTID:0001549] Monoterpenoids [CHEMONTID:0001401] Menthane monoterpenoids

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 29 29 0 0 0 0 0 0 0 0999 V2000 -2.4981 -0.6377 0.4554 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9520 0.1897 -0.6623 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5407 1.5729 -0.5593 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4402 0.2250 -0.6832 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1268 0.8018 0.5915 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4846 0.2399 0.9399 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2662 -0.1968 -0.2438 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6272 -0.8766 -1.1840 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1733 -1.1119 -0.9103 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4053 -1.8304 -1.9442 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7103 0.1154 -0.3715 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4854 -0.0907 1.4059 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0380 -1.6440 0.5209 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5858 -0.8316 0.2188 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3230 -0.2452 -1.6135 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2077 2.1273 0.3276 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6419 1.4616 -0.4729 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3444 2.1565 -1.4834 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1156 0.8918 -1.5165 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5427 0.5457 1.4634 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1866 1.9024 0.4759 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3749 -0.6594 1.6140 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0672 1.0162 1.4755 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1541 -1.2083 -2.0502 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1309 -1.7008 0.0368 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5085 -2.7684 -1.6518 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2916 -0.7992 -0.6828 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8910 0.9243 -1.1109 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1447 0.4307 0.5887 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 7 11 1 0 9 4 1 0 1 12 1 0 1 13 1 0 1 14 1 0 2 15 1 0 3 16 1 0 3 17 1 0 3 18 1 0 4 19 1 6 5 20 1 0 5 21 1 0 6 22 1 0 6 23 1 0 8 24 1 0 9 25 1 1 10 26 1 0 11 27 1 0 11 28 1 0 11 29 1 0 M END

Standard InCHIKey	HPOHAUWWDDPHRS-ZJUUUORDSA-N
Standard InCHI	InChI=1S/C10H18O/c1-7(2)9-5-4-8(3)6-10(9)11/h6-7,9-11H,4-5H2,1-3H3/t9-,10+/m1/s1
SMILES	CC(C)[C@H]1CCC(=C[C@@H]1O)C

Calculated Properties

Physi-Chem Properties

Molecular Weight:	154.14	Volume:	179.114 ? Van der Waals volume.
Dense:	0.861	LogP:	2.509 ? The logarithm of the n-octanol/water distribution coefficients.
logD7.4:	2.349 ? The logarithm of the n-octanol/water distribution coefficient at pH=7.4.	LogS:	-1.635 ? The logarithm of aqueous solubility value.
Rotatable Bonds:	1.0	Rigid Bonds:	6.0
TPSA:	20.23 ? Topological Polar Surface Area.	H-Bond Acceptor:	1.0
H-Bond Donor:	1.0	Rings:	1.0
Heavy Atoms:	1.0

MedChem Properties

QED Drug-Likeness Score:	0.575	GASA:	1.0 ? GASA represents the probability of being difficult to synthesize, ranging from 0 to 1.
Synthetic Accessibility Score:	3.582	Fsp³:	0.8
MCE-18:	17.111 ? 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:	Rejected
Golden Triangle Rule:	Accepted	BMS Rule:	0
Chelating Alert:	0	PAINS Alert:	0
Colloidal aggregators:	0.435	Fluc inhibitor:	0.001 ? The fluc inhibitor value is the probability of being fLuc inhibitors, within the range of 0 to 1.
Blue fluorescence:	0.042 ? The blue fluorescence value is the probability of being blue fluorescence, within the range of 0 to 1	Green fluorescence:	0.0 ? The green fluorescence value is the probability of being green fluorescence, within the range of 0 to 1
Reactive compounds:	0.795	Promiscuous compounds:	0.23

ADMET Properties (ADMETlab3.0)

ADMET: Absorption

Caco-2 Permeability:	-5.067	MDCK Permeability:	-4.952
Pgp-inhibitor:	0.792	Pgp-substrate:	0.532
PAMPA:	0.271 ? 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):	0.142
20% Bioavailability (F20%):	0.811	30% Bioavailability (F30%):	0.896
50% Bioavailability (F50%):	0.962

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.194	MRP1:	0.772
Plasma Protein Binding (PPB):	74.888%	Volume Distribution (VD):	0.282
Fu:	24.657% ? The fraction unbound in plasms.	OATP1B1 inhibitor:	0.992
OATP1B3 inhibitor:	0.844	BCRP inhibitor:	0.318
BSEP inhibitor:	0.762

ADMET: Metabolism

CYP1A2-inhibitor:	0.104	CYP1A2-substrate:	0.019
CYP2C19-inhibitor:	0.249	CYP2C19-substrate:	0.019
CYP2C9-inhibitor:	0.385	CYP2C9-substrate:	0.032
CYP2D6-inhibitor:	0.182	CYP2D6-substrate:	0.05
CYP3A4-inhibitor:	0.395	CYP3A4-substrate:	0.905
CYP2B6-substrate:	0.0	CYP2C8-inhibitor:	0.067
HLM stability:	0.715 ? 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):

11.851

Half-life (T1/2):

1.691

ADMET: Toxicity

hERG Blockers:	0.08	hERG Blockers (10um):	0.464
Human Hepatotoxicity (H-HT):	0.631	Drug-induced Liver Injury (DILI):	0.313
AMES Toxicity:	0.307	Rat Oral Acute Toxicity:	0.267
Maximum Recommended Daily Dose:	0.137	Skin Sensitization:	0.925
Carcinogencity:	0.573	Eye Corrosion:	0.924
Eye Irritation:	0.974	Respiratory Toxicity:	0.627
Drug-induced Neurotoxicity:	0.378	Ototoxicity:	0.366
Hematotoxicity:	0.572	Drug-induced Nephrotoxicity:	0.42
Genotoxicity:	0.056	RPMI-8226 Immunitoxicity:	0.115
A549 Cytotoxicity:	0.239	Hek293 Cytotoxicity:	0.103
BCF:	2.033 ? 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:	3.497 ? 48 hour Tetrahymena pyriformis IGC50. The unit of IGC50 is -log10[(mg/L)/(1000*MW)].
LC50DM:	4.573 ? 48 hour Daphnia magna LC50. The unit of LC50DM is -log10[(mg/L)/(1000*MW)].	LC50FM:	4.159 ? 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
NPO163	Daucus carota	Species	Apiaceae	Eukaryota		n.a.	n.a.	DOI[10.1016/0045-6535(91)90110-Y]
NPO163	Daucus carota	Species	Apiaceae	Eukaryota	n.a.	n.a.	n.a.	DOI[10.1016/j.abb.2017.09.009]
NPO163	Daucus carota	Species	Apiaceae	Eukaryota	n.a.	n.a.	n.a.	DOI[10.1016/j.jfca.2004.07.004]
NPO163	Daucus carota	Species	Apiaceae	Eukaryota	n.a.	n.a.	n.a.	DOI[10.1016/j.jfca.2005.08.001]
NPO163	Daucus carota	Species	Apiaceae	Eukaryota	n.a.	retail stores, supermarkets and market stalls in Forssa and in the Helsinki area	2003Ã¢â‚¬â€œ2005	DOI[10.1016/j.jfca.2006.05.007]
NPO163	Daucus carota	Species	Apiaceae	Eukaryota	n.a.	n.a.	n.a.	DOI[10.1016/S0885-5765(05)80069-4]
NPO163	Daucus carota	Species	Apiaceae	Eukaryota	n.a.	n.a.	1996-Sep	PMID[10352947]
NPO19472	Thymus vulgaris	Species	Lamiaceae	Eukaryota	Leaves	n.a.	n.a.	PMID[12088434]
NPO9290	Zanthoxylum piperitum	Species	Rutaceae	Eukaryota	n.a.	leaf	n.a.	PMID[15388977]
NPO163	Daucus carota	Species	Apiaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[15877880]
NPO9290	Zanthoxylum piperitum	Species	Rutaceae	Eukaryota	n.a.	stem	n.a.	PMID[17202689]
NPO163	Daucus carota	Species	Apiaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[18460139]
NPO163	Daucus carota	Species	Apiaceae	Eukaryota	n.a.	Northeastern Regional Plant Introduction Station at Geneva	1966, 1967, and 1968 crop seasons	PMID[18460139]
NPO9290	Zanthoxylum piperitum	Species	Rutaceae	Eukaryota	n.a.	pericarp	n.a.	PMID[20628994]
NPO11100	Artemisia capillaris	Species	Asteraceae	Eukaryota	n.a.	whole plant	n.a.	PMID[21428416]
NPO19472	Thymus vulgaris	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[21707257]
NPO163	Daucus carota	Species	Apiaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[21800857]
NPO163	Daucus carota	Species	Apiaceae	Eukaryota	n.a.	root	n.a.	PMID[21800857]
NPO163	Daucus carota	Species	Apiaceae	Eukaryota	n.a.	exocarp	n.a.	PMID[21800857]
NPO11100	Artemisia capillaris	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	PMID[22870812]
NPO14077	Chamaecyparis lawsoniana	Species	Cupressaceae	Eukaryota	n.a.	stem	n.a.	PMID[23157017]
NPO14077	Chamaecyparis lawsoniana	Species	Cupressaceae	Eukaryota	n.a.	leaf	n.a.	PMID[23157017]
NPO11100	Artemisia capillaris	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	PMID[23435948]
NPO5315	Zanthoxylum bungeanum	Species	Rutaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[24175626]
NPO6701	Cinnamomum camphora	Species	Lauraceae	Eukaryota	n.a.	n.a.	n.a.	PMID[25612070]
NPO11100	Artemisia capillaris	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	PMID[25737008]
NPO18951	Ligusticum sinense	Species	Apiaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[26521454]
NPO163	Daucus carota	Species	Apiaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[2831703]
NPO19472	Thymus vulgaris	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[29726697]
NPO17550	Origanum onites	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[31323754]
NPO18735	Pinus mugo	Species	Pinaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[31475763]
NPO60191	Arnica Montana	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	PMID[31744121]
NPO6701	Cinnamomum camphora	Species	Lauraceae	Eukaryota	n.a.	n.a.	n.a.	PMID[31994661]
NPO6701	Cinnamomum camphora	Species	Lauraceae	Eukaryota	n.a.	n.a.	n.a.	PMID[32035880]
NPO52014	Nepeta binaloudensis	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[32092043]
NPO60191	Arnica Montana	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	PMID[32178275]
NPO14774	Cymbopogon schoenanthus	Species	Poaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[32286731]
NPO6701	Cinnamomum camphora	Species	Lauraceae	Eukaryota	n.a.	n.a.	n.a.	PMID[32674448]
NPO56530	Tanacetum fisherae	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	PMID[33977845]
NPO49218	Artemisia fragrans	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	PMID[34081830]
NPO19472	Thymus vulgaris	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[34443694]
NPO6701	Cinnamomum camphora	Species	Lauraceae	Eukaryota	n.a.	n.a.	n.a.	PMID[34500567]
NPO49365	Peucedanum dhana	Species	Apiaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[34580393]
NPO19472	Thymus vulgaris	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[34770961]
NPO46241	Daucus carota subsp. maximus	Species	Apiaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[34927490]
NPO14774	Cymbopogon schoenanthus	Species	Poaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[34946632]
NPO8698	Zanthoxylum schinifolium	Species	Rutaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[35537359]
NPO19472	Thymus vulgaris	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[35631245]
NPO42012	Rosmarinus officinalis	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[35889256]
NPO14798	Origanum majorana	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[36144869]
NPO43596	Cladanthus scariosus	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	PMID[36520049]
NPO14798	Origanum majorana	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[36671383]
NPO12158	Satureja hortensis	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[36671383]
NPO42012	Rosmarinus officinalis	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[36677644]
NPO43457	Thymus holosericeus	Genus	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[36679061]
NPO6701	Cinnamomum camphora	Species	Lauraceae	Eukaryota	n.a.	n.a.	n.a.	PMID[36770639]
NPO5315	Zanthoxylum bungeanum	Species	Rutaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[36786362]
NPO14798	Origanum majorana	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[36840093]
NPO19472	Thymus vulgaris	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[36840093]
NPO12158	Satureja hortensis	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[36840093]
NPO63036	Abies lasiocarpa var. lasiocarpa	Genus	Pinaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[36985451]
NPO54216	Pinus contorta subsp. latifolia	Genus	Pinaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[36985451]
NPO54547	Pseudotsuga menziesii var. glauca	Species	Pinaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[36985451]
NPO16414	Thuja plicata	Species	Cupressaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[36985451]
NPO19472	Thymus vulgaris	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[37020229]
NPO8698	Zanthoxylum schinifolium	Species	Rutaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[37029634]
NPO5315	Zanthoxylum bungeanum	Species	Rutaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[37029634]
NPO5315	Zanthoxylum bungeanum	Species	Rutaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[37049761]
NPO14798	Origanum majorana	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[37049808]
NPO14798	Origanum majorana	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[37175125]
NPO19472	Thymus vulgaris	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[37226152]
NPO47617	Echinops polyceras	Genus	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	PMID[37241978]
NPO14798	Origanum majorana	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[37402865]
NPO9049	Tanacetum parthenium	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	PMID[37446568]
NPO14077	Chamaecyparis lawsoniana	Species	Cupressaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[37447036]
NPO17550	Origanum onites	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[37513176]
NPO6701	Cinnamomum camphora	Species	Lauraceae	Eukaryota	n.a.	n.a.	n.a.	PMID[37533252]
NPO60061	Boswellia rivae	Species	Burseraceae	Eukaryota	n.a.	n.a.	n.a.	PMID[37653941]
NPO31073	Ligusticum chuanxiong	Species	Apiaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[37656744]
NPO64248	Eucalyptus patellaris	Species	Myrtaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[37894690]
NPO58210	Anthemis palestina	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	PMID[38005810]
NPO19472	Thymus vulgaris	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[38257205]
NPO57489	Acacia gerrardii	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[38299486]
NPO19472	Thymus vulgaris	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[38370080]
NPO19472	Thymus vulgaris	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[38381096]
NPO42012	Rosmarinus officinalis	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[38474654]
NPO53768	Salvia ringens	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[38611827]
NPO42012	Rosmarinus officinalis	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[38617605]
NPO42012	Rosmarinus officinalis	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[38695450]
NPO19472	Thymus vulgaris	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[38695450]
NPO9049	Tanacetum parthenium	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	PMID[38731460]
NPO13182	Achillea wilhelmsii	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	PMID[38783072]
NPO42417	Achillea vermicularis	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	PMID[38783072]
NPO64307	Achillea tenuifolia	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	PMID[38783072]
NPO14077	Chamaecyparis lawsoniana	Species	Cupressaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[38794396]
NPO16414	Thuja plicata	Species	Cupressaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[38794396]
NPO19162	Tsuga heterophylla	Species	Pinaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[38794396]
NPO6701	Cinnamomum camphora	Species	Lauraceae	Eukaryota	n.a.	n.a.	n.a.	PMID[38998569]
NPO49218	Artemisia fragrans	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	PMID[38999565]
NPO42012	Rosmarinus officinalis	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[39063231]
NPO42012	Rosmarinus officinalis	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[39135848]
NPO51683	Cachrys pungens	Species	Apiaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[39285749]
NPO13182	Achillea wilhelmsii	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	PMID[39349567]
NPO19472	Thymus vulgaris	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[39407547]
NPO55878	Origanum vulgare L. ssp. hirtum	Genus	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[39407547]
NPO50502	Origanum vulgare L. ssp. vulgare	Genus	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[39407547]
NPO6701	Cinnamomum camphora	Species	Lauraceae	Eukaryota	n.a.	n.a.	n.a.	PMID[39489989]
NPO14774	Cymbopogon schoenanthus	Species	Poaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[39545686]
NPO9049	Tanacetum parthenium	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	PMID[39596244]
NPO19438	Alpinia nutans	Species	Zingiberaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[39692462]
NPO42201	Artemisia herba-alba asso.	Genus	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	PMID[39717220]
NPO62240	Artemisia huguetii caball.	Genus	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	PMID[39717220]
NPO44392	Gynoxys reinaldii	Genus	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	PMID[39771242]
NPO163	Daucus carota	Species	Apiaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[6821187]
NPO6701	Cinnamomum camphora	Species	Lauraceae	Eukaryota	n.a.	stem	n.a.	Database[Article]
NPO163	Daucus carota	Species	Apiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO14798	Origanum majorana	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO42012	Rosmarinus officinalis	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO12158	Satureja hortensis	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO19472	Thymus vulgaris	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO11100	Artemisia capillaris	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO18046	Mosla chinensis	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO17550	Origanum onites	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO5315	Zanthoxylum bungeanum	Species	Rutaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO8698	Zanthoxylum schinifolium	Species	Rutaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO16414	Thuja plicata	Species	Cupressaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO6701	Cinnamomum camphora	Species	Lauraceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO13182	Achillea wilhelmsii	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO18735	Pinus mugo	Species	Pinaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO18951	Ligusticum sinense	Species	Apiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO22033	Cnidium officinale	Species	Apiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO31073	Ligusticum chuanxiong	Species	Apiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO9049	Tanacetum parthenium	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO57489	Acacia gerrardii	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO49218	Artemisia fragrans	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO19162	Tsuga heterophylla	Species	Pinaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO14774	Cymbopogon schoenanthus	Species	Poaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO14077	Chamaecyparis lawsoniana	Species	Cupressaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO163	Daucus carota	Species	Apiaceae	Eukaryota		n.a.	n.a.	Database[FooDB]
NPO19472	Thymus vulgaris	Species	Lamiaceae	Eukaryota	Essential Oil	n.a.	n.a.	Database[FooDB]
NPO42012	Rosmarinus officinalis	Species	Lamiaceae	Eukaryota	Leaf	n.a.	n.a.	Database[FooDB]
NPO12158	Satureja hortensis	Species	Lamiaceae	Eukaryota	Leaf	n.a.	n.a.	Database[FooDB]
NPO19472	Thymus vulgaris	Species	Lamiaceae	Eukaryota	Leaf	n.a.	n.a.	Database[FooDB]
NPO163	Daucus carota	Species	Apiaceae	Eukaryota	Leaf	n.a.	n.a.	Database[FooDB]
NPO14798	Origanum majorana	Species	Lamiaceae	Eukaryota	Plant	n.a.	n.a.	Database[FooDB]
NPO17550	Origanum onites	Species	Lamiaceae	Eukaryota	Plant	n.a.	n.a.	Database[FooDB]
NPO42012	Rosmarinus officinalis	Species	Lamiaceae	Eukaryota	Plant	n.a.	n.a.	Database[FooDB]
NPO12158	Satureja hortensis	Species	Lamiaceae	Eukaryota	Plant	n.a.	n.a.	Database[FooDB]
NPO19472	Thymus vulgaris	Species	Lamiaceae	Eukaryota	Plant	n.a.	n.a.	Database[FooDB]
NPO163	Daucus carota	Species	Apiaceae	Eukaryota	Plant	n.a.	n.a.	Database[FooDB]
NPO163	Daucus carota	Species	Apiaceae	Eukaryota	Root	n.a.	n.a.	Database[FooDB]
NPO14798	Origanum majorana	Species	Lamiaceae	Eukaryota	Seed	n.a.	n.a.	Database[FooDB]
NPO12158	Satureja hortensis	Species	Lamiaceae	Eukaryota	Seed	n.a.	n.a.	Database[FooDB]
NPO163	Daucus carota	Species	Apiaceae	Eukaryota	Seed	n.a.	n.a.	Database[FooDB]
NPO17550	Origanum onites	Species	Lamiaceae	Eukaryota	Shoot	n.a.	n.a.	Database[FooDB]
NPO42012	Rosmarinus officinalis	Species	Lamiaceae	Eukaryota	Shoot	n.a.	n.a.	Database[FooDB]
NPO19472	Thymus vulgaris	Species	Lamiaceae	Eukaryota	Shoot	n.a.	n.a.	Database[FooDB]
NPO163	Daucus carota	Species	Apiaceae	Eukaryota	Shoot	n.a.	n.a.	Database[FooDB]
NPO12158	Satureja hortensis	Species	Lamiaceae	Eukaryota	Stem	n.a.	n.a.	Database[FooDB]
NPO42012	Rosmarinus officinalis	Species	Lamiaceae	Eukaryota	Tissue Culture	n.a.	n.a.	Database[FooDB]
NPO163	Daucus carota	Species	Apiaceae	Eukaryota	Tissue Culture	n.a.	n.a.	Database[FooDB]
NPO42012	Rosmarinus officinalis	Species	Lamiaceae	Eukaryota		n.a.	n.a.	Database[FooDB]
NPO14798	Origanum majorana	Species	Lamiaceae	Eukaryota		n.a.	n.a.	Database[FooDB]
NPO19472	Thymus vulgaris	Species	Lamiaceae	Eukaryota		n.a.	n.a.	Database[FooDB]
NPO12158	Satureja hortensis	Species	Lamiaceae	Eukaryota		n.a.	n.a.	Database[FooDB]
NPO163	Daucus carota	Species	Apiaceae	Eukaryota	Fruit	n.a.	n.a.	Database[FooDB]
NPO12158	Satureja hortensis	Species	Lamiaceae	Eukaryota	n.a.	n.a.		Database[FooDB]
NPO14798	Origanum majorana	Species	Lamiaceae	Eukaryota	n.a.	n.a.		Database[FooDB]
NPO163	Daucus carota	Species	Apiaceae	Eukaryota	Roots	n.a.		Database[FooDB]
NPO19472	Thymus vulgaris	Species	Lamiaceae	Eukaryota	n.a.	n.a.		Database[FooDB]
NPO42012	Rosmarinus officinalis	Species	Lamiaceae	Eukaryota	n.a.	n.a.		Database[FooDB]
NPO11100	Artemisia capillaris	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO31073	Ligusticum chuanxiong	Species	Apiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO5315	Zanthoxylum bungeanum	Species	Rutaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO163	Daucus carota	Species	Apiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO8698	Zanthoxylum schinifolium	Species	Rutaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO18951	Ligusticum sinense	Species	Apiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO19472	Thymus vulgaris	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO6701	Cinnamomum camphora	Species	Lauraceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO19162	Tsuga heterophylla	Species	Pinaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO9290	Zanthoxylum piperitum	Species	Rutaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO14798	Origanum majorana	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO9049	Tanacetum parthenium	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO18046	Mosla chinensis	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO22033	Cnidium officinale	Species	Apiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO16414	Thuja plicata	Species	Cupressaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO12158	Satureja hortensis	Species	Lamiaceae	Eukaryota	n.a.	n.a.		Database[Phenol-Explorer]
NPO163	Daucus carota	Species	Apiaceae	Eukaryota	n.a.	n.a.		Database[Phenol-Explorer]
NPO17550	Origanum onites	Species	Lamiaceae	Eukaryota	n.a.	n.a.		Database[Phenol-Explorer]
NPO19472	Thymus vulgaris	Species	Lamiaceae	Eukaryota	n.a.	n.a.		Database[Phenol-Explorer]
NPO42012	Rosmarinus officinalis	Species	Lamiaceae	Eukaryota	n.a.	n.a.		Database[Phenol-Explorer]
NPO11100	Artemisia capillaris	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO6701	Cinnamomum camphora	Species	Lauraceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO5315	Zanthoxylum bungeanum	Species	Rutaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO18951	Ligusticum sinense	Species	Apiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO19472	Thymus vulgaris	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO8698	Zanthoxylum schinifolium	Species	Rutaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO18046	Mosla chinensis	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO163	Daucus carota	Species	Apiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO16414	Thuja plicata	Species	Cupressaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO9290	Zanthoxylum piperitum	Species	Rutaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO19162	Tsuga heterophylla	Species	Pinaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO22033	Cnidium officinale	Species	Apiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO9049	Tanacetum parthenium	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO14798	Origanum majorana	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO31073	Ligusticum chuanxiong	Species	Apiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO6701	Cinnamomum camphora	Species	Lauraceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO18046	Mosla chinensis	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO19472	Thymus vulgaris	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO163	Daucus carota	Species	Apiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO8698	Zanthoxylum schinifolium	Species	Rutaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO18951	Ligusticum sinense	Species	Apiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO11100	Artemisia capillaris	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO9290	Zanthoxylum piperitum	Species	Rutaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO14798	Origanum majorana	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO5315	Zanthoxylum bungeanum	Species	Rutaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO18046	Mosla chinensis	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO19472	Thymus vulgaris	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO163	Daucus carota	Species	Apiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO11100	Artemisia capillaris	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO18951	Ligusticum sinense	Species	Apiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO9290	Zanthoxylum piperitum	Species	Rutaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO22033	Cnidium officinale	Species	Apiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO5315	Zanthoxylum bungeanum	Species	Rutaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO8698	Zanthoxylum schinifolium	Species	Rutaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO9049	Tanacetum parthenium	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO6701	Cinnamomum camphora	Species	Lauraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO16414	Thuja plicata	Species	Cupressaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO18735	Pinus mugo	Species	Pinaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO5315	Zanthoxylum bungeanum	Species	Rutaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO14077	Chamaecyparis lawsoniana	Species	Cupressaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO13182	Achillea wilhelmsii	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO19472	Thymus vulgaris	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO14798	Origanum majorana	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO9290	Zanthoxylum piperitum	Species	Rutaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO11100	Artemisia capillaris	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO19162	Tsuga heterophylla	Species	Pinaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO18046	Mosla chinensis	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO14774	Cymbopogon schoenanthus	Species	Poaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO19438	Alpinia nutans	Species	Zingiberaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO163	Daucus carota	Species	Apiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO12158	Satureja hortensis	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO8698	Zanthoxylum schinifolium	Species	Rutaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO17550	Origanum onites	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO18951	Ligusticum sinense	Species	Apiaceae	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
NPO12158	Satureja hortensis	Oil	n.a.	0.11	n.a.	n.a.	%	PMID[36671383]
NPO13182	Achillea wilhelmsii	Oil	n.a.	2.53	n.a.	n.a.	%	PMID[38783072]
NPO13182	Achillea wilhelmsii	Oil	n.a.	3.74	n.a.	n.a.	%	PMID[38783072]
NPO13182	Achillea wilhelmsii	Oil	n.a.	3.79	n.a.	n.a.	%	PMID[38783072]
NPO13182	Achillea wilhelmsii	Oil	n.a.	0.3	n.a.	n.a.	%	PMID[38783072]
NPO13182	Achillea wilhelmsii	Oil	n.a.	0	n.a.	n.a.	%	PMID[38783072]
NPO14077	Chamaecyparis lawsoniana	Oil	Leaves	0.1	n.a.	n.a.	%	PMID[38794396]
NPO14774	Cymbopogon schoenanthus	Oil	n.a.	8.8	n.a.	n.a.	%	PMID[32286731]
NPO14774	Cymbopogon schoenanthus	Oil	n.a.	8.9	n.a.	n.a.	%	PMID[32286731]
NPO14798	Origanum majorana	Oil	n.a.	0.6	n.a.	n.a.	%	PMID[36144869]
NPO14798	Origanum majorana	Oil	n.a.	0.4	n.a.	n.a.	%	PMID[37049808]
NPO14798	Origanum majorana	Oil	n.a.	0.50	n.a.	n.a.	%	PMID[36840093]
NPO14798	Origanum majorana	Oil	n.a.	0.72	n.a.	n.a.	%	PMID[36671383]
NPO14798	Origanum majorana	Oil	n.a.	0.26	n.a.	n.a.	%	PMID[36144869]
NPO16414	Thuja plicata	Oil	Leaves	0.1	n.a.	n.a.	%	PMID[38794396]
NPO16414	Thuja plicata	Oil	Leaves	0.1	n.a.	n.a.	%	PMID[36985451]
NPO17550	Origanum onites	Oil	n.a.	0.147	n.a.	n.a.	%	PMID[31323754]
NPO18735	Pinus mugo	Oil	n.a.	0.1	n.a.	n.a.	%	PMID[31475763]
NPO19162	Tsuga heterophylla	Oil	Leaves	0.1	n.a.	n.a.	%	PMID[38794396]
NPO19438	Alpinia nutans	Oil	n.a.	0.41	n.a.	n.a.	%	PMID[39692462]
NPO19438	Alpinia nutans	Oil	n.a.	0.42	n.a.	n.a.	%	PMID[39692462]
NPO19438	Alpinia nutans	Oil	n.a.	0.57	n.a.	n.a.	%	PMID[39692462]
NPO19438	Alpinia nutans	Oil	n.a.	0.35	n.a.	n.a.	%	PMID[39692462]
NPO19438	Alpinia nutans	Oil	n.a.	0.31	n.a.	n.a.	%	PMID[39692462]
NPO19438	Alpinia nutans	Oil	n.a.	0.40	n.a.	n.a.	%	PMID[39692462]
NPO19438	Alpinia nutans	Oil	n.a.	0.32	n.a.	n.a.	%	PMID[39692462]
NPO19438	Alpinia nutans	Oil	n.a.	0.37	n.a.	n.a.	%	PMID[39692462]
NPO19438	Alpinia nutans	Oil	n.a.	0.36	n.a.	n.a.	%	PMID[39692462]
NPO19472	Thymus vulgaris	Oil	n.a.	0.00	n.a.	n.a.	%	PMID[39407547]
NPO42012	Rosmarinus officinalis	Oil	n.a.	3.02 Â± 0.26	n.a.	n.a.	%	PMID[36677644]
NPO42012	Rosmarinus officinalis	Oil	n.a.	0.53 Â± 0.06	n.a.	n.a.	%	PMID[36677644]
NPO42012	Rosmarinus officinalis	Oil	n.a.	0.83 Â± 0.07	n.a.	n.a.	%	PMID[36677644]
NPO42012	Rosmarinus officinalis	Oil	n.a.	1.08 Â± 0.14	n.a.	n.a.	%	PMID[36677644]
NPO42201	Artemisia herba-alba asso.	Oil	n.a.	0	n.a.	n.a.	%	PMID[39717220]
NPO42417	Achillea vermicularis	Oil	n.a.	1.16	n.a.	n.a.	%	PMID[38783072]
NPO42417	Achillea vermicularis	Oil	n.a.	1.21	n.a.	n.a.	%	PMID[38783072]
NPO42417	Achillea vermicularis	Oil	n.a.	0.25	n.a.	n.a.	%	PMID[38783072]
NPO42417	Achillea vermicularis	Oil	n.a.	0	n.a.	n.a.	%	PMID[38783072]
NPO42417	Achillea vermicularis	Oil	n.a.	0.21	n.a.	n.a.	%	PMID[38783072]
NPO43457	Thymus holosericeus	Oil	n.a.	0.1	n.a.	n.a.	%	PMID[36679061]
NPO43457	Thymus holosericeus	Oil	n.a.	0.05	n.a.	n.a.	%	PMID[36679061]
NPO43596	Cladanthus scariosus	Oil	Aerial parts	0.2	n.a.	n.a.	%	PMID[36520049]
NPO43596	Cladanthus scariosus	Oil	Aerial parts	0.4	n.a.	n.a.	%	PMID[36520049]
NPO44392	Gynoxys reinaldii	Oil	n.a.	0.1	n.a.	n.a.	%	PMID[39771242]
NPO46241	Daucus carota subsp. maximus	Oil	n.a.	0.3	n.a.	n.a.	%	PMID[34927490]
NPO47617	Echinops polyceras	Hydro distillation	Inflorescences	0.14	n.a.	n.a.	%	PMID[37241978]
NPO49218	Artemisia fragrans	Oil	Aerial parts	1.3	n.a.	n.a.	%	PMID[38999565]
NPO49365	Peucedanum dhana	Oil	n.a.	51.23Â±0.42	n.a.	n.a.	%	PMID[34580393]
NPO50502	Origanum vulgare L. ssp. vulgare	Oil	n.a.	0.13	n.a.	n.a.	%	PMID[39407547]
NPO51683	Cachrys pungens	Oil	n.a.	0.10	n.a.	n.a.	%	PMID[39285749]
NPO52014	Nepeta binaloudensis	Oil	n.a.	0.2	n.a.	n.a.	%	PMID[32092043]
NPO53768	Salvia ringens	Oil	n.a.	0.6	n.a.	n.a.	%	PMID[38611827]
NPO53768	Salvia ringens	Oil	n.a.	0.4	n.a.	n.a.	%	PMID[38611827]
NPO53768	Salvia ringens	Oil	n.a.	0.2	n.a.	n.a.	%	PMID[38611827]
NPO54216	Pinus contorta subsp. latifolia	Oil	Leaves	0.2	n.a.	n.a.	%	PMID[36985451]
NPO54216	Pinus contorta subsp. latifolia	Oil	Leaves	0.1	n.a.	n.a.	%	PMID[36985451]
NPO54547	Pseudotsuga menziesii var. glauca	Oil	Leaves	0.1	n.a.	n.a.	%	PMID[36985451]
NPO55878	Origanum vulgare L. ssp. hirtum	Oil	n.a.	0.00	n.a.	n.a.	%	PMID[39407547]
NPO56530	Tanacetum fisherae	Oil	Leaves	12.8	n.a.	n.a.	%	PMID[33977845]
NPO56530	Tanacetum fisherae	Oil	Flowers	7.8	n.a.	n.a.	%	PMID[33977845]
NPO57489	Acacia gerrardii	Oil	Leaves	0.26	n.a.	n.a.	%	PMID[38299486]
NPO58210	Anthemis palestina	Oven-dried	n.a.	0.13	n.a.	n.a.	%	PMID[38005810]
NPO58210	Anthemis palestina	Oven-dried	n.a.	0.26	n.a.	n.a.	%	PMID[38005810]
NPO58210	Anthemis palestina	Shade-dried	n.a.	0.36	n.a.	n.a.	%	PMID[38005810]
NPO58210	Anthemis palestina	Sun-dried	n.a.	0.26	n.a.	n.a.	%	PMID[38005810]
NPO60061	Boswellia rivae	Oil	n.a.	0.3	n.a.	n.a.	%	PMID[37653941]
NPO60191	Arnica Montana	Oil	n.a.	0.01 Â± 0.001	n.a.	n.a.	%	PMID[32178275]
NPO60191	Arnica Montana	Oil	n.a.	0.01 Â± 0.000	n.a.	n.a.	%	PMID[32178275]
NPO60191	Arnica Montana	Oil	n.a.	0.01 Â± 0.007	n.a.	n.a.	%	PMID[32178275]
NPO62240	Artemisia huguetii caball.	Oil	n.a.	0.16	n.a.	n.a.	%	PMID[39717220]
NPO63036	Abies lasiocarpa var. lasiocarpa	Oil	Leaves	0.1	n.a.	n.a.	%	PMID[36985451]
NPO63036	Abies lasiocarpa var. lasiocarpa	Oil	Leaves	0.2	n.a.	n.a.	%	PMID[36985451]
NPO64248	Eucalyptus patellaris	Oil	n.a.	0.3	n.a.	n.a.	%	PMID[37894690]
NPO64307	Achillea tenuifolia	Oil	n.a.	0.78	n.a.	n.a.	%	PMID[38783072]
NPO64307	Achillea tenuifolia	Oil	n.a.	3.82	n.a.	n.a.	%	PMID[38783072]
NPO64307	Achillea tenuifolia	Oil	n.a.	1.17	n.a.	n.a.	%	PMID[38783072]
NPO64307	Achillea tenuifolia	Oil	n.a.	0	n.a.	n.a.	%	PMID[38783072]
NPO64307	Achillea tenuifolia	Oil	n.a.	2.92	n.a.	n.a.	%	PMID[38783072]
NPO64307	Achillea tenuifolia	Oil	n.a.	1.2	n.a.	n.a.	%	PMID[38783072]
NPO64307	Achillea tenuifolia	Oil	n.a.	0.58	n.a.	n.a.	%	PMID[38783072]
NPO6701	Cinnamomum camphora	Oil	n.a.	0.1â€“1.0	n.a.	n.a.	%	PMID[32674448]
NPO9049	Tanacetum parthenium	Oil	n.a.	0.18	n.a.	n.a.	%	PMID[38731460]
NPO9049	Tanacetum parthenium	Oil	n.a.	0.12	n.a.	n.a.	%	PMID[38731460]

Note for Reference:
In addition to directly collecting NP quantitative data from primary literature (where reference will provided as NCBI PMID or DOI links), NPASS also integrated NP quantitative records for specific NP domains (e.g., NPS from foods or herbs) from domain-specific databases. These databases include:
☉ DUKE: Dr. Duke's Phytochemical and Ethnobotanical Databases.
☉ PHENOL EXPLORER: is the first comprehensive database on polyphenol content in foods [PMID: 24103452], its homepage can be accessed at here.
☉ FooDB: a database of constituents, chemistry and biology of food species [www.foodb.ca].

Biological Activity

Molecular-level activity

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference

In vitro activity

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference

In vivo activity

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference

Experimental ADME

Experiment Model	Experiment Tissue	ADME Type	ADME Relation	ADME Value	ADME Unit	Reference

Experimental Toxicity

Quantitative toxicity

Experiment Model	Experiment Organism	Toxicity Type	Toxicity Relation	Toxicity Value	Toxicity Unit	Reference

Common Abbreviations:
LC: Lethal Concentration; LD: Lethal Dose; LT:Lethal Time; NOAEL: No-observed-adverse-effect Level; BMDL: Benchmark Dose Lower Confidence Limit; BMD: Benchmark Dose; BMC:Benchmark Concentration; LOAEL: Lowest Observed Adverse Effect Level; RfD:Reference Dose; RfC:Reference Concentration; MRL: Minimal Risk Level; MEG: Maximum Exposure Guideline; PAC: Protective Action Criteria

Categorical toxicity labels

Hepatotoxicity	Carcinogenicity	Mutagenicity	Cardiotoxicity	Respiratory Toxicity	Eye Irritation	Endocrine Disruption

Note for Reference:
In addition to directly collecting NP quantitative data from primary literature (where reference will provided as NCBI PMID or DOI links), NPASS also integrated NP toxicity records from domain-specific databases. These databases include:
☉ ToxValDB: a curated database that compiles quantitative toxicity values for chemicals from diverse public sources to support toxicological research and risk assessment.
☉ TOXRIC: a comprehensive, free-to-access, online database providing toxicological/feature data. The toxicity labels are retrieved from this database. [PMID: 36400569]

Chemically structural similarity

Similar Active Natural Products in NPASS

Top-200 similar NPs were calculated against the active-NP-set (includes approximately 50,000 NPs with experimentally-derived bioactivity available in NPASS)

Similarity is measured using the Tanimoto coefficient (Tc) , which compares the binary fingerprints of two molecules. Tc is calculated as the intersection divided by the union of '1' bits in the fingerprints, ranging from 0 to 1, with 1 indicating highest similarity.

● The left chart: Distribution of similarity level between NPC249808 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	25468
0.1-0.2	22860
0.2-0.3	1438
0.3-0.4	78
0.4-0.5	6
0.5-0.6	4
0.6-0.7	0
0.7-0.8	0
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Natural Product ID
0.75	Intermediate Similarity	NPC155025
0.5862	Remote Similarity	NPC2624
0.5758	Remote Similarity	NPC99487
0.5312	Remote Similarity	NPC475931
0.5152	Remote Similarity	NPC473508

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC249808 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.5 or Top200).

range	Tanimoto Coefficient
0-0.1	7623
0.1-0.2	1493
0.2-0.3	31
0.3-0.4	3
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