NPASS Compound

Natural Product: NPC5219

Natural Product ID	NPC5219
Common Name ? The InCHIKey will be temporarily assigned as the "Common Name" if no IUPAC name or alternative short name is available.	COGPRPSWSKLKTF-QPSCCSFWSA-N
IUPAC Name	n.a.
Synonyms
Synthetic Gene Cluster	n.a.
ChEMBL Identifier	n.a.
PubChem CID	12046149
Chemical Classification	CHEMONTID:0000000 [Organic compounds] [CHEMONTID:0000012] Lipids and lipid-like molecules [CHEMONTID:0000259] Prenol lipids [CHEMONTID:0001550] Sesquiterpenoids

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 42 43 0 0 0 0 0 0 0 0999 V2000 -2.6508 -2.2870 0.7865 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9154 -1.5185 -0.2910 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3899 -2.5018 -1.2849 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7851 -0.7021 0.3480 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3767 0.2486 1.3341 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6596 1.5955 0.7751 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6075 2.1866 -0.0752 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1612 3.5475 0.4649 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5689 1.2967 -0.3510 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6116 1.3573 0.7204 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4691 0.1334 0.8197 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3189 -0.8126 -0.2816 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2317 -0.9430 -1.0111 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0826 -0.0631 -0.6846 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4873 -1.7034 -0.6064 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1662 1.8034 -1.5284 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9868 -2.5351 1.6407 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5667 -1.7418 1.1381 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0053 -3.2437 0.3528 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6417 -0.8158 -0.7526 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5284 -3.0394 -0.8376 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1480 -2.0738 -2.2695 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1965 -3.2570 -1.4626 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1716 -1.4470 0.9209 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3649 -0.1838 1.6734 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7736 0.2861 2.2870 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6617 1.5433 0.2556 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8539 2.2855 1.6471 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 2.4195 -1.0798 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9192 3.7167 0.2970 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4017 3.5923 1.5417 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6942 4.3800 -0.0329 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1602 1.5837 1.7116 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2880 2.2184 0.5102 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5430 0.3942 0.9188 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2111 -0.4159 1.7726 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1910 -1.6709 -1.8181 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5096 0.0256 -1.6430 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1889 -1.2303 -1.2914 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0296 -1.9246 0.3519 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1494 -2.6868 -0.9963 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5049 2.1834 -2.1421 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 1 0 7 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 12 15 1 0 9 16 1 6 14 4 1 0 14 9 1 0 1 17 1 0 1 18 1 0 1 19 1 0 2 20 1 0 3 21 1 0 3 22 1 0 3 23 1 0 4 24 1 1 5 25 1 0 5 26 1 0 6 27 1 0 6 28 1 0 7 29 1 6 8 30 1 0 8 31 1 0 8 32 1 0 10 33 1 0 10 34 1 0 11 35 1 0 11 36 1 0 13 37 1 0 14 38 1 6 15 39 1 0 15 40 1 0 15 41 1 0 16 42 1 0 M END

Standard InCHIKey	COGPRPSWSKLKTF-QPSCCSFWSA-N
Standard InCHI	InChI=1S/C15H26O/c1-10(2)13-6-5-12(4)15(16)8-7-11(3)9-14(13)15/h9-10,12-14,16H,5-8H2,1-4H3/t12-,13+,14+,15+/m1/s1
SMILES	CC(C)[C@@H]1CC[C@@H](C)[C@]2(CCC(=C[C@@H]12)C)O

Calculated Properties

Physi-Chem Properties

Molecular Weight:	222.2	Volume:	257.037 ? Van der Waals volume.
Dense:	0.864	LogP:	3.164 ? The logarithm of the n-octanol/water distribution coefficients.
logD7.4:	3.105 ? The logarithm of the n-octanol/water distribution coefficient at pH=7.4.	LogS:	-2.545 ? The logarithm of aqueous solubility value.
Rotatable Bonds:	1.0	Rigid Bonds:	11.0
TPSA:	20.23 ? Topological Polar Surface Area.	H-Bond Acceptor:	1.0
H-Bond Donor:	1.0	Rings:	2.0
Heavy Atoms:	1.0

MedChem Properties

QED Drug-Likeness Score:	0.669	GASA:	1.0 ? GASA represents the probability of being difficult to synthesize, ranging from 0 to 1.
Synthetic Accessibility Score:	4.262	Fsp³:	0.867
MCE-18:	36.0 ? 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:	0.209	Fluc inhibitor:	0.031 ? The fluc inhibitor value is the probability of being fLuc inhibitors, within the range of 0 to 1.
Blue fluorescence:	0.011 ? The blue fluorescence value is the probability of being blue fluorescence, within the range of 0 to 1	Green fluorescence:	0.001 ? The green fluorescence value is the probability of being green fluorescence, within the range of 0 to 1
Reactive compounds:	0.715	Promiscuous compounds:	0.265

ADMET Properties (ADMETlab3.0)

ADMET: Absorption

Caco-2 Permeability:	-4.76	MDCK Permeability:	-4.623
Pgp-inhibitor:	0.517	Pgp-substrate:	0.543
PAMPA:	0.767 ? 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):	0.004
20% Bioavailability (F20%):	0.577	30% Bioavailability (F30%):	0.517
50% Bioavailability (F50%):	0.945

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.003	MRP1:	0.706
Plasma Protein Binding (PPB):	92.868%	Volume Distribution (VD):	0.587
Fu:	7.823% ? The fraction unbound in plasms.	OATP1B1 inhibitor:	0.991
OATP1B3 inhibitor:	0.634	BCRP inhibitor:	0.067
BSEP inhibitor:	0.416

ADMET: Metabolism

CYP1A2-inhibitor:	0.165	CYP1A2-substrate:	0.682
CYP2C19-inhibitor:	0.981	CYP2C19-substrate:	0.013
CYP2C9-inhibitor:	0.037	CYP2C9-substrate:	0.019
CYP2D6-inhibitor:	0.155	CYP2D6-substrate:	0.224
CYP3A4-inhibitor:	0.428	CYP3A4-substrate:	0.235
CYP2B6-substrate:	0.007	CYP2C8-inhibitor:	0.141
HLM stability:	0.501 ? 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):

13.021

Half-life (T1/2):

1.015

ADMET: Toxicity

hERG Blockers:	0.047	hERG Blockers (10um):	0.339
Human Hepatotoxicity (H-HT):	0.558	Drug-induced Liver Injury (DILI):	0.294
AMES Toxicity:	0.438	Rat Oral Acute Toxicity:	0.294
Maximum Recommended Daily Dose:	0.253	Skin Sensitization:	0.683
Carcinogencity:	0.71	Eye Corrosion:	0.849
Eye Irritation:	0.97	Respiratory Toxicity:	0.706
Drug-induced Neurotoxicity:	0.316	Ototoxicity:	0.282
Hematotoxicity:	0.494	Drug-induced Nephrotoxicity:	0.399
Genotoxicity:	0.071	RPMI-8226 Immunitoxicity:	0.066
A549 Cytotoxicity:	0.166	Hek293 Cytotoxicity:	0.168
BCF:	2.252 ? 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:	3.67 ? 48 hour Tetrahymena pyriformis IGC50. The unit of IGC50 is -log10[(mg/L)/(1000*MW)].
LC50DM:	4.556 ? 48 hour Daphnia magna LC50. The unit of LC50DM is -log10[(mg/L)/(1000*MW)].	LC50FM:	4.282 ? 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
NPO57214	Cupressus lusitanica	Species	Cupressaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[ 11339951]
NPO21179	Streptomyces griseoaurantiacus	Species	Streptomycetaceae	Bacteria	n.a.	n.a.	n.a.	PMID[10048567]
NPO19472	Thymus vulgaris	Species	Lamiaceae	Eukaryota	Leaves	n.a.	n.a.	PMID[12088434]
NPO29169	Origanum vulgare	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[16249088]
NPO912	Kadsura coccinea	Species	Schisandraceae	Eukaryota	n.a.	n.a.	n.a.	PMID[18027905]
NPO912	Kadsura coccinea	Species	Schisandraceae	Eukaryota	n.a.	n.a.	n.a.	PMID[18271558]
NPO912	Kadsura coccinea	Species	Schisandraceae	Eukaryota	roots	n.a.	n.a.	PMID[18491866]
NPO912	Kadsura coccinea	Species	Schisandraceae	Eukaryota	n.a.	n.a.	n.a.	PMID[18590312]
NPO24708	Mikania micrantha	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	PMID[19267453]
NPO13135	Campylotropis hirtella	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[19481938]
NPO30686	Citrus hystrix	Species	Rutaceae	Eukaryota	n.a.	exocarp	n.a.	PMID[20964319]
NPO29169	Origanum vulgare	Species	Lamiaceae	Eukaryota	n.a.	aerial part	n.a.	PMID[20973550]
NPO9370	Piper gaudichaudianum	Species	Piperaceae	Eukaryota	n.a.	root	n.a.	PMID[21506530]
NPO9370	Piper gaudichaudianum	Species	Piperaceae	Eukaryota	n.a.	leaf	n.a.	PMID[21506530]
NPO9370	Piper gaudichaudianum	Species	Piperaceae	Eukaryota	n.a.	stem	n.a.	PMID[21506530]
NPO19472	Thymus vulgaris	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[21707257]
NPO912	Kadsura coccinea	Species	Schisandraceae	Eukaryota	n.a.	n.a.	n.a.	PMID[24299567]
NPO912	Kadsura coccinea	Species	Schisandraceae	Eukaryota	n.a.	n.a.	n.a.	PMID[26214125]
NPO16966	Leptospermum scoparium	Species	Myrtaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[26731565]
NPO29940	Schinus terebinthifolius	Species	Anacardiaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[2723668]
NPO912	Kadsura coccinea	Species	Schisandraceae	Eukaryota	Stems	n.a.	n.a.	PMID[27704807]
NPO9138	Syzygium cumini	Species	Myrtaceae	Eukaryota	Seeds	n.a.	n.a.	PMID[28134521]
NPO12796	Periploca sepium	Species	Apocynaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[28294615]
NPO19472	Thymus vulgaris	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[29726697]
NPO13724	Garcinia celebica	Species	Clusiaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[30773054]
NPO29169	Origanum vulgare	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[30792999]
NPO865	Dendrobium loddigesii	Species	Orchidaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[31291099]
NPO3527	Lavandula angustifolia	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[31500359]
NPO16966	Leptospermum scoparium	Species	Myrtaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[32078653]
NPO9138	Syzygium cumini	Species	Myrtaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[32415726]
NPO3527	Lavandula angustifolia	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[32664436]
NPO3527	Lavandula angustifolia	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[33255893]
NPO22585	Thymus striatus	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[34405529]
NPO19472	Thymus vulgaris	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[34443694]
NPO9651	Psidium cattleianum	Species	Myrtaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[34486118]
NPO912	Kadsura coccinea	Species	Schisandraceae	Eukaryota	n.a.	n.a.	n.a.	PMID[34684838]
NPO19472	Thymus vulgaris	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[34770961]
NPO54335	Blepharocalyx cruckshanksii	Species	Myrtaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[34834029]
NPO29169	Origanum vulgare	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[35264638]
NPO3527	Lavandula angustifolia	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[35408552]
NPO29169	Origanum vulgare	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[35608311]
NPO3527	Lavandula angustifolia	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[35630691]
NPO19472	Thymus vulgaris	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[35631245]
NPO55876	Neuropeltis acuminata	Species	Convolvulaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[35744884]
NPO50294	Croton macrostachyus	Species	Euphorbiaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[35876999]
NPO42012	Rosmarinus officinalis	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[35889256]
NPO1439	Mentha longifolia	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[36031812]
NPO29169	Origanum vulgare	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[36235238]
NPO60587	Hypericum revolutum subsp. keniense	Species	Hypericaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[36636606]
NPO1439	Mentha longifolia	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[36671701]
NPO42012	Rosmarinus officinalis	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[36677644]
NPO45699	Euclasta condylotricha	Species	Poaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[36689494]
NPO3527	Lavandula angustifolia	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[36773055]
NPO29169	Origanum vulgare	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]
NPO19472	Thymus vulgaris	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[37020229]
NPO29169	Origanum vulgare	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[37049808]
NPO50294	Croton macrostachyus	Species	Euphorbiaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[37151484]
NPO64382	Amomum subulatum	Species	Zingiberaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[37152127]
NPO1631	Amomum xanthioides	Species	Zingiberaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[37152127]
NPO29169	Origanum vulgare	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]
NPO1439	Mentha longifolia	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[37299156]
NPO9370	Piper gaudichaudianum	Species	Piperaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[37396469]
NPO57214	Cupressus lusitanica	Species	Cupressaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[37482262]
NPO45102	Cupressus arizonica	Species	Cupressaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[37482262]
NPO24708	Mikania micrantha	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	PMID[37635675]
NPO9138	Syzygium cumini	Species	Myrtaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[37667613]
NPO9138	Syzygium cumini	Species	Myrtaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[37917799]
NPO1439	Mentha longifolia	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[37960139]
NPO9138	Syzygium cumini	Species	Myrtaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[38005226]
NPO30686	Citrus hystrix	Species	Rutaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[38067483]
NPO9138	Syzygium cumini	Species	Myrtaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[38067590]
NPO19472	Thymus vulgaris	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[38257205]
NPO29940	Schinus terebinthifolius	Species	Anacardiaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[38257382]
NPO3527	Lavandula angustifolia	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[38337867]
NPO16966	Leptospermum scoparium	Species	Myrtaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[38370080]
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]
NPO29169	Origanum vulgare	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[38474654]
NPO42012	Rosmarinus officinalis	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[38474654]
NPO1439	Mentha longifolia	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[38606448]
NPO42012	Rosmarinus officinalis	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[38617605]
NPO3527	Lavandula angustifolia	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[38675563]
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]
NPO29169	Origanum vulgare	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[38695450]
NPO1439	Mentha longifolia	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[38802729]
NPO3527	Lavandula angustifolia	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[38843799]
NPO7698	Elettaria cardamomum	Species	Zingiberaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[38868673]
NPO7698	Elettaria cardamomum	Species	Zingiberaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[38999684]
NPO3527	Lavandula angustifolia	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[39059304]
NPO42012	Rosmarinus officinalis	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[39063231]
NPO9370	Piper gaudichaudianum	Species	Piperaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[39088897]
NPO3527	Lavandula angustifolia	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[39129131]
NPO42012	Rosmarinus officinalis	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[39135848]
NPO3527	Lavandula angustifolia	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[39251682]
NPO19472	Thymus vulgaris	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[39407547]
NPO11541	Curcuma xanthorrhiza	Species	Zingiberaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[39409552]
NPO29169	Origanum vulgare	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[39520005]
NPO9138	Syzygium cumini	Species	Myrtaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[39588261]
NPO1439	Mentha longifolia	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[39599440]
NPO3527	Lavandula angustifolia	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[39683763]
NPO49112	Litsea leytensis	Genus	Lauraceae	Eukaryota	n.a.	n.a.	n.a.	PMID[39771253]
NPO1942	Piper philippinum	Species	Piperaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[39771253]
NPO29169	Origanum vulgare	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO9651	Psidium cattleianum	Species	Myrtaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO42012	Rosmarinus officinalis	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO9138	Syzygium cumini	Species	Myrtaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO19472	Thymus vulgaris	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO7698	Elettaria cardamomum	Species	Zingiberaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO11541	Curcuma xanthorrhiza	Species	Zingiberaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO29940	Schinus terebinthifolius	Species	Anacardiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO30686	Citrus hystrix	Species	Rutaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO1257	Distephanus angulifolius	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO10922	Pentaclethra macrophylla	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO9370	Piper gaudichaudianum	Species	Piperaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO16966	Leptospermum scoparium	Species	Myrtaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO1942	Piper philippinum	Species	Piperaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO7773	Crinum moorei	Species	Amaryllidaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO9704	Sonneratia caseolaris	Species	Lythraceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO1439	Mentha longifolia	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO45102	Cupressus arizonica	Species	Cupressaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO912	Kadsura coccinea	Species	Schisandraceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO12796	Periploca sepium	Species	Apocynaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO1631	Amomum xanthioides	Species	Zingiberaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO24708	Mikania micrantha	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO50294	Croton macrostachyus	Species	Euphorbiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO14307	Rhizopus oryzae	Species	Rhizopodaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO22530	Vigna luteola	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO9319	Pterocaulon virgatum	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO18881	Loropetalum chinense	Species	Hamamelidaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO64382	Amomum subulatum	Species	Zingiberaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO57214	Cupressus lusitanica	Species	Cupressaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO865	Dendrobium loddigesii	Species	Orchidaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO13308	Polycitor adriaticus	Species	Polycitoridae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO21179	Streptomyces griseoaurantiacus	Species	Streptomycetaceae	Bacteria	n.a.	n.a.	n.a.	Database[COCONUT]
NPO12205	Eucalyptus apodophylla	Species	Myrtaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO9138	Syzygium cumini	Species	Myrtaceae	Eukaryota	Bark	n.a.	n.a.	Database[FooDB]
NPO19472	Thymus vulgaris	Species	Lamiaceae	Eukaryota	Essential Oil	n.a.	n.a.	Database[FooDB]
NPO7698	Elettaria cardamomum	Species	Zingiberaceae	Eukaryota	Fruit	n.a.	n.a.	Database[FooDB]
NPO9138	Syzygium cumini	Species	Myrtaceae	Eukaryota	Fruit	n.a.	n.a.	Database[FooDB]
NPO9651	Psidium cattleianum	Species	Myrtaceae	Eukaryota	Fruit	n.a.	n.a.	Database[FooDB]
NPO29169	Origanum vulgare	Species	Lamiaceae	Eukaryota	Leaf	n.a.	n.a.	Database[FooDB]
NPO42012	Rosmarinus officinalis	Species	Lamiaceae	Eukaryota	Leaf	n.a.	n.a.	Database[FooDB]
NPO19472	Thymus vulgaris	Species	Lamiaceae	Eukaryota	Leaf	n.a.	n.a.	Database[FooDB]
NPO7698	Elettaria cardamomum	Species	Zingiberaceae	Eukaryota	Plant	n.a.	n.a.	Database[FooDB]
NPO29169	Origanum vulgare	Species	Lamiaceae	Eukaryota	Plant	n.a.	n.a.	Database[FooDB]
NPO42012	Rosmarinus officinalis	Species	Lamiaceae	Eukaryota	Plant	n.a.	n.a.	Database[FooDB]
NPO19472	Thymus vulgaris	Species	Lamiaceae	Eukaryota	Plant	n.a.	n.a.	Database[FooDB]
NPO7698	Elettaria cardamomum	Species	Zingiberaceae	Eukaryota	Seed	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]
NPO29169	Origanum vulgare	Species	Lamiaceae	Eukaryota	Shoot Essent. Oil	n.a.	n.a.	Database[FooDB]
NPO9138	Syzygium cumini	Species	Myrtaceae	Eukaryota	Stem Bark	n.a.	n.a.	Database[FooDB]
NPO42012	Rosmarinus officinalis	Species	Lamiaceae	Eukaryota	Tissue Culture	n.a.	n.a.	Database[FooDB]
NPO42012	Rosmarinus officinalis	Species	Lamiaceae	Eukaryota		n.a.	n.a.	Database[FooDB]
NPO19472	Thymus vulgaris	Species	Lamiaceae	Eukaryota		n.a.	n.a.	Database[FooDB]
NPO29169	Origanum vulgare	Species	Lamiaceae	Eukaryota		n.a.	n.a.	Database[FooDB]
NPO7698	Elettaria cardamomum	Species	Zingiberaceae	Eukaryota		n.a.	n.a.	Database[FooDB]
NPO9138	Syzygium cumini	Species	Myrtaceae	Eukaryota		n.a.	n.a.	Database[FooDB]
NPO9651	Psidium cattleianum	Species	Myrtaceae	Eukaryota		n.a.	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]
NPO7698	Elettaria cardamomum	Species	Zingiberaceae	Eukaryota	n.a.	n.a.		Database[FooDB]
NPO9138	Syzygium cumini	Species	Myrtaceae	Eukaryota	n.a.	n.a.		Database[FooDB]
NPO9651	Psidium cattleianum	Species	Myrtaceae	Eukaryota	Fruits	n.a.		Database[FooDB]
NPO7773	Crinum moorei	Species	Amaryllidaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO12796	Periploca sepium	Species	Apocynaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO19472	Thymus vulgaris	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO29940	Schinus terebinthifolius	Species	Anacardiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO1631	Amomum xanthioides	Species	Zingiberaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO13135	Campylotropis hirtella	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO29169	Origanum vulgare	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO865	Dendrobium loddigesii	Species	Orchidaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO6731	Ononis spinosa	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO1439	Mentha longifolia	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO11541	Curcuma xanthorrhiza	Species	Zingiberaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO18881	Loropetalum chinense	Species	Hamamelidaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO9138	Syzygium cumini	Species	Myrtaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
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]
NPO7698	Elettaria cardamomum	Species	Zingiberaceae	Eukaryota	n.a.	n.a.		Database[Phenol-Explorer]
NPO19472	Thymus vulgaris	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO12796	Periploca sepium	Species	Apocynaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO11541	Curcuma xanthorrhiza	Species	Zingiberaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO18881	Loropetalum chinense	Species	Hamamelidaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO6731	Ononis spinosa	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO912	Kadsura coccinea	Species	Schisandraceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO7773	Crinum moorei	Species	Amaryllidaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO14307	Rhizopus oryzae	Species	Rhizopodaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO9138	Syzygium cumini	Species	Myrtaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO29169	Origanum vulgare	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO1631	Amomum xanthioides	Species	Zingiberaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO3527	Lavandula angustifolia	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO1439	Mentha longifolia	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO13135	Campylotropis hirtella	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO865	Dendrobium loddigesii	Species	Orchidaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO19472	Thymus vulgaris	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO865	Dendrobium loddigesii	Species	Orchidaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO29169	Origanum vulgare	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO29940	Schinus terebinthifolius	Species	Anacardiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO1439	Mentha longifolia	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO12796	Periploca sepium	Species	Apocynaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO1631	Amomum xanthioides	Species	Zingiberaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO18881	Loropetalum chinense	Species	Hamamelidaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO9138	Syzygium cumini	Species	Myrtaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO6731	Ononis spinosa	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO1631	Amomum xanthioides	Species	Zingiberaceae	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]
NPO7698	Elettaria cardamomum	Species	Zingiberaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO12796	Periploca sepium	Species	Apocynaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO865	Dendrobium loddigesii	Species	Orchidaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO1815	Breonia chinensis	Species	Rubiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO9704	Sonneratia caseolaris	Species	Lythraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO23384	Rhodiola semenovii	Species	Crassulaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO865	Dendrobium loddigesii	Species	Orchidaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO7698	Elettaria cardamomum	Species	Zingiberaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO10638	Plectranthus myrianthus	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO3873	Crotalaria candicans	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO29169	Origanum vulgare	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO18881	Loropetalum chinense	Species	Hamamelidaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO11843	Stephania zippeliana	Species	Menispermaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO12565	Hypericum polyanthemum	Species	Hypericaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO11190	Veronica polita	Species	Plantaginaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO10922	Pentaclethra macrophylla	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO5043	Eria japonica	Species	Orchidaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO22147	Goniothalamus macrophyllus	Species	Annonaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO8934	Gypsophila perfoliata	Species	Caryophyllaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO9532	Vernonia cistifolia	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO13135	Campylotropis hirtella	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO16966	Leptospermum scoparium	Species	Myrtaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO11541	Curcuma xanthorrhiza	Species	Zingiberaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO21894	Psychotria granadensis	Species	Rubiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO6289	Ceropegia dichotoma	Species	Apocynaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO5456	Juniperus drupacea	Species	Cupressaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO22968	Elaeocarpus serratus	Species	Elaeocarpaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO7773	Crinum moorei	Species	Amaryllidaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO15469	Myodocarpus gracilis	Species	Myodocarpaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO1257	Distephanus angulifolius	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO12796	Periploca sepium	Species	Apocynaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO9319	Pterocaulon virgatum	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO21720	Talaromyces variabilis	Species	Trichocomaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO7822.1	Eucalyptus globulus subsp. bicostata	Subspecies	Myrtaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO6953.1	Aconitum sachalinense subsp. yezoense	Subspecies	Ranunculaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO12091	Martensia denticulata	Species	Delesseriaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO20425	Epimedium macranthum	Species	Berberidaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO526	Salvia sessei	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO6731	Ononis spinosa	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO12205	Eucalyptus apodophylla	Species	Myrtaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO11576	Glycosmis macrophylla	Species	Rutaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO10605	Tristania conferta	Species	Myrtaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO22691	Mentha cardiaca	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO23194	Berberis beaniana	Species	Berberidaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO21704	Papaver suaveolens	Species	Papaveraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO23157	Wigandia kunthii	Species	Namaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO9138	Syzygium cumini	Species	Myrtaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO19472	Thymus vulgaris	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO14307	Rhizopus oryzae	Species	Rhizopodaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO13308	Polycitor adriaticus	Species	Polycitoridae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO22585	Thymus striatus	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO21179	Streptomyces griseoaurantiacus	Species	Streptomycetaceae	Bacteria	n.a.	n.a.	n.a.	Database[UNPD]
NPO22530	Vigna luteola	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO9370	Piper gaudichaudianum	Species	Piperaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO24708	Mikania micrantha	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO1439	Mentha longifolia	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO13724	Garcinia celebica	Species	Clusiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO3527	Lavandula angustifolia	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO1942	Piper philippinum	Species	Piperaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO9651	Psidium cattleianum	Species	Myrtaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO1631	Amomum xanthioides	Species	Zingiberaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO912	Kadsura coccinea	Species	Schisandraceae	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
NPO11541	Curcuma xanthorrhiza	Oil	n.a.	0.28	n.a.	n.a.	%	PMID[39409552]
NPO11541	Curcuma xanthorrhiza	Oil	n.a.	0.36	n.a.	n.a.	%	PMID[39409552]
NPO11541	Curcuma xanthorrhiza	Oil	n.a.	0.41	n.a.	n.a.	%	PMID[39409552]
NPO13724	Garcinia celebica	Oil	n.a.	0.50Â±0.04	n.a.	n.a.	%	PMID[30773054]
NPO1439	Mentha longifolia	Oil	Leaves	0.15	n.a.	n.a.	%	PMID[39599440]
NPO1439	Mentha longifolia	Oil	Seeds	0.09	n.a.	n.a.	%	PMID[36031812]
NPO1631	Amomum xanthioides	Oil	Seeds	0.35 Â± 0.03	n.a.	n.a.	%	PMID[37152127]
NPO1631	Amomum xanthioides	Oil	Fruits	0.18 Â± 0.01	n.a.	n.a.	%	PMID[37152127]
NPO16966	Leptospermum scoparium	Oil	n.a.	16.54Â±1.43	n.a.	n.a.	Î¼g/Î¼L	PMID[38370080]
NPO1942	Piper philippinum	Oil	Aerial parts	0.106 Â± 0.004	n.a.	n.a.	%	PMID[39771253]
NPO19472	Thymus vulgaris	Oil	n.a.	0.06	n.a.	n.a.	%	PMID[34770961]
NPO22585	Thymus striatus	Oil	n.a.	0.3	n.a.	n.a.	%	PMID[34405529]
NPO24708	Mikania micrantha	Oil	Stems	1.91	n.a.	n.a.	%	PMID[37635675]
NPO24708	Mikania micrantha	Oil	Leaves	3.03	n.a.	n.a.	%	PMID[37635675]
NPO29169	Origanum vulgare	CO2 extract	n.a.	1.559	n.a.	n.a.	mg/g	PMID[35608311]
NPO29169	Origanum vulgare	n-hexane extract	n.a.	0.478	n.a.	n.a.	mg/g	PMID[35608311]
NPO29169	Origanum vulgare	Steam distillation	n.a.	0.344	n.a.	n.a.	mg/g	PMID[35608311]
NPO29940	Schinus terebinthifolius	Oil	Twigs	0.66	n.a.	n.a.	%	PMID[38257382]
NPO30686	Citrus hystrix	Oil	n.a.	0.08	n.a.	n.a.	%	PMID[38067483]
NPO3527	Lavandula angustifolia	Oil	n.a.	138.97Â±2.54	n.a.	n.a.	mg/kg	PMID[39059304]
NPO3527	Lavandula angustifolia	Oil	n.a.	111.52Â±5.05	n.a.	n.a.	mg/kg	PMID[39059304]
NPO3527	Lavandula angustifolia	Oil	n.a.	116.12Â±1.07	n.a.	n.a.	mg/kg	PMID[39059304]
NPO42012	Rosmarinus officinalis	Oil	n.a.	0.1	n.a.	n.a.	%	PMID[38474654]
NPO45102	Cupressus arizonica	Oil	n.a.	0.12	n.a.	n.a.	%	PMID[37482262]
NPO45699	Euclasta condylotricha	Oil	Flowers	0.23	n.a.	n.a.	%	PMID[36689494]
NPO49112	Litsea leytensis	Oil	Leaves	0.826 Â± 0.005	n.a.	n.a.	%	PMID[39771253]
NPO49112	Litsea leytensis	Oil	Leaves	0.916 Â± 0.350	n.a.	n.a.	%	PMID[39771253]
NPO50294	Croton macrostachyus	Oil	Seeds	0.32	n.a.	n.a.	%	PMID[37151484]
NPO54335	Blepharocalyx cruckshanksii	Oil	n.a.	0.40	n.a.	n.a.	%	PMID[34834029]
NPO55876	Neuropeltis acuminata	Oil	n.a.	0.3	n.a.	n.a.	%	PMID[35744884]
NPO55876	Neuropeltis acuminata	Oil	n.a.	0.4	n.a.	n.a.	%	PMID[35744884]
NPO55876	Neuropeltis acuminata	Oil	n.a.	0.2	n.a.	n.a.	%	PMID[35744884]
NPO57214	Cupressus lusitanica	Oil	n.a.	3.07	n.a.	n.a.	%	PMID[37482262]
NPO60587	Hypericum revolutum subsp. keniense	Oil	Flowers	0.4	n.a.	n.a.	%	PMID[36636606]
NPO60587	Hypericum revolutum subsp. keniense	Oil	Leaves	0.9	n.a.	n.a.	%	PMID[36636606]
NPO64382	Amomum subulatum	Oil	Seeds	1.47 Â± 0.13	n.a.	n.a.	%	PMID[37152127]
NPO64382	Amomum subulatum	Oil	Fruits	1.25 Â± 0.13	n.a.	n.a.	%	PMID[37152127]
NPO7698	Elettaria cardamomum	Oil	Leaves	1.6	n.a.	n.a.	%	PMID[38999684]
NPO912	Kadsura coccinea	Oil	n.a.	0.14 Â± 0.03	n.a.	n.a.	%	PMID[34684838]
NPO912	Kadsura coccinea	Oil	n.a.	1.00 Â± 0.06	n.a.	n.a.	%	PMID[34684838]
NPO9138	Syzygium cumini	Oil	n.a.	1.43	n.a.	n.a.	%	PMID[37667613]
NPO9370	Piper gaudichaudianum	Oil	n.a.	0.15	n.a.	n.a.	%	PMID[39088897]
NPO9651	Psidium cattleianum	Oil	n.a.	0.08	n.a.	n.a.	%	PMID[34486118]

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 NPC5219 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	26923
0.1-0.2	21959
0.2-0.3	920
0.3-0.4	41
0.4-0.5	12
0.5-0.6	2
0.6-0.7	1
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
0.7222	Intermediate Similarity	NPC119229
0.6098	Remote Similarity	NPC482666
0.5385	Remote Similarity	NPC19443
0.5128	Remote Similarity	NPC266578

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC5219 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.5 or Top200).

range	Tanimoto Coefficient
0-0.1	7848
0.1-0.2	1247
0.2-0.3	55
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