NPASS Compound

Natural Product: NPC260323

Natural Product ID	NPC260323
Common Name ? The InCHIKey will be temporarily assigned as the "Common Name" if no IUPAC name or alternative short name is available.	Ferruginol
IUPAC Name	(4bS,8aS)-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-ol
Synonyms	Ferruginol
Synthetic Gene Cluster	n.a.
ChEMBL Identifier	CHEMBL197308
PubChem CID	442027
Chemical Classification	CHEMONTID:0000000 [Organic compounds] [CHEMONTID:0000012] Lipids and lipid-like molecules [CHEMONTID:0000259] Prenol lipids [CHEMONTID:0001551] Diterpenoids

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 51 53 0 0 0 0 0 0 0 0999 V2000 4.8973 -1.2398 1.2745 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5774 -0.2676 0.1519 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1153 -0.2017 -0.0921 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2998 0.7015 0.5676 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9411 0.7609 0.3392 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1544 1.7446 1.0788 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3205 1.5627 1.0086 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6682 0.1468 0.5606 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0722 -0.0213 -0.7981 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4193 -0.1305 -0.5879 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1875 -1.0306 -1.2546 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5409 -1.0625 -1.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3544 -1.9781 -1.6735 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2372 1.1992 -1.6804 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5909 -1.2139 -1.5511 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0935 -1.0593 -1.6553 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6448 -1.1746 -0.2668 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0954 -0.1851 0.6969 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3306 -0.7843 2.0954 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0122 1.0451 0.6582 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1631 1.0964 0.4365 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0008 -1.3684 1.9223 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7093 -0.8390 1.9193 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1652 -2.2373 0.8524 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0558 -0.6488 -0.7619 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7871 1.3626 1.2761 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4797 1.6819 2.1583 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4360 2.7673 0.7460 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7673 1.7929 2.0085 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7343 2.3263 0.3187 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0761 -0.5191 1.2573 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7453 -1.7023 -1.9634 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8515 -1.6072 -2.4861 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2626 1.5374 -1.7846 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7937 0.9085 -2.6770 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5635 2.0350 -1.3288 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3955 -2.1441 -0.9919 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1396 -1.1923 -2.5578 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4100 -0.1181 -2.1070 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5441 -1.8982 -2.2514 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4068 -2.2044 0.0974 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7626 -1.0958 -0.2613 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7497 -1.7529 2.0755 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3815 -1.0594 2.2113 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9447 -0.1226 2.8826 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1835 1.4066 -0.3519 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0080 0.6560 1.0252 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7095 1.8070 1.3843 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1539 1.2056 -0.0604 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3363 1.2023 1.5244 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5273 1.9124 0.0174 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 9 14 1 6 9 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 18 20 1 0 2 21 1 0 12 3 1 0 10 5 2 0 18 8 1 0 1 22 1 0 1 23 1 0 1 24 1 0 2 25 1 0 4 26 1 0 6 27 1 0 6 28 1 0 7 29 1 0 7 30 1 0 8 31 1 1 11 32 1 0 13 33 1 0 14 34 1 0 14 35 1 0 14 36 1 0 15 37 1 0 15 38 1 0 16 39 1 0 16 40 1 0 17 41 1 0 17 42 1 0 19 43 1 0 19 44 1 0 19 45 1 0 20 46 1 0 20 47 1 0 20 48 1 0 21 49 1 0 21 50 1 0 21 51 1 0 M END

Standard InCHIKey	QXNWVJOHUAQHLM-AZUAARDMSA-N
Standard InCHI	InChI=1S/C20H30O/c1-13(2)15-11-14-7-8-18-19(3,4)9-6-10-20(18,5)16(14)12-17(15)21/h11-13,18,21H,6-10H2,1-5H3/t18-,20+/m0/s1
SMILES	CC(c1cc2CC[C@@H]3[C@](c2cc1O)(C)CCCC3(C)C)C

Calculated Properties

Physi-Chem Properties

Molecular Weight:	286.23	Volume:	329.688 ? Van der Waals volume.
Dense:	0.868	LogP:	4.822 ? The logarithm of the n-octanol/water distribution coefficients.
logD7.4:	3.73 ? The logarithm of the n-octanol/water distribution coefficient at pH=7.4.	LogS:	-4.956 ? The logarithm of aqueous solubility value.
Rotatable Bonds:	1.0	Rigid Bonds:	16.0
TPSA:	20.23 ? Topological Polar Surface Area.	H-Bond Acceptor:	1.0
H-Bond Donor:	1.0	Rings:	3.0
Heavy Atoms:	1.0

MedChem Properties

QED Drug-Likeness Score:	0.718	GASA:	0.0 ? GASA represents the probability of being difficult to synthesize, ranging from 0 to 1.
Synthetic Accessibility Score:	3.387	Fsp³:	0.7
MCE-18:	72.882 ? 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:	Accepted
Golden Triangle Rule:	Rejected	BMS Rule:	0
Chelating Alert:	0	PAINS Alert:	0
Colloidal aggregators:	0.269	Fluc inhibitor:	0.003 ? The fluc inhibitor value is the probability of being fLuc inhibitors, within the range of 0 to 1.
Blue fluorescence:	0.047 ? The blue fluorescence value is the probability of being blue fluorescence, within the range of 0 to 1	Green fluorescence:	0.007 ? The green fluorescence value is the probability of being green fluorescence, within the range of 0 to 1
Reactive compounds:	0.636	Promiscuous compounds:	0.135

ADMET Properties (ADMETlab3.0)

ADMET: Absorption

Caco-2 Permeability:	-4.662	MDCK Permeability:	-4.842
Pgp-inhibitor:	0.994	Pgp-substrate:	0.001
PAMPA:	0.007 ? 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%):	0.308	30% Bioavailability (F30%):	0.322
50% Bioavailability (F50%):	0.975

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.109	MRP1:	0.935
Plasma Protein Binding (PPB):	98.722%	Volume Distribution (VD):	0.765
Fu:	1.733% ? The fraction unbound in plasms.	OATP1B1 inhibitor:	1.0
OATP1B3 inhibitor:	0.996	BCRP inhibitor:	0.069
BSEP inhibitor:	1.0

ADMET: Metabolism

CYP1A2-inhibitor:	0.999	CYP1A2-substrate:	0.174
CYP2C19-inhibitor:	1.0	CYP2C19-substrate:	0.198
CYP2C9-inhibitor:	0.941	CYP2C9-substrate:	0.158
CYP2D6-inhibitor:	0.079	CYP2D6-substrate:	0.02
CYP3A4-inhibitor:	0.999	CYP3A4-substrate:	1.0
CYP2B6-substrate:	0.972	CYP2C8-inhibitor:	0.906
HLM stability:	0.773 ? 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):

7.213

Half-life (T1/2):

0.746

ADMET: Toxicity

hERG Blockers:	0.101	hERG Blockers (10um):	0.588
Human Hepatotoxicity (H-HT):	0.513	Drug-induced Liver Injury (DILI):	0.196
AMES Toxicity:	0.308	Rat Oral Acute Toxicity:	0.585
Maximum Recommended Daily Dose:	0.835	Skin Sensitization:	0.834
Carcinogencity:	0.668	Eye Corrosion:	0.078
Eye Irritation:	0.914	Respiratory Toxicity:	0.945
Drug-induced Neurotoxicity:	0.266	Ototoxicity:	0.615
Hematotoxicity:	0.386	Drug-induced Nephrotoxicity:	0.731
Genotoxicity:	0.134	RPMI-8226 Immunitoxicity:	0.057
A549 Cytotoxicity:	0.385	Hek293 Cytotoxicity:	0.451
BCF:	2.692 ? 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:	5.089 ? 48 hour Tetrahymena pyriformis IGC50. The unit of IGC50 is -log10[(mg/L)/(1000*MW)].
LC50DM:	5.968 ? 48 hour Daphnia magna LC50. The unit of LC50DM is -log10[(mg/L)/(1000*MW)].	LC50FM:	5.904 ? 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
NPO15454	Vitex rotundifolia	Species	Lamiaceae	Eukaryota	Fruits	n.a.	n.a.	PMID[10579867]
NPO21169	Salvia blepharochlaena	Species	Lamiaceae	Eukaryota	roots	n.a.	n.a.	PMID[11325249]
NPO15454	Vitex rotundifolia	Species	Lamiaceae	Eukaryota	subterranean part	n.a.	n.a.	PMID[11374949]
NPO15454	Vitex rotundifolia	Species	Lamiaceae	Eukaryota	n.a.	fruit	n.a.	PMID[11536386]
NPO15454	Vitex rotundifolia	Species	Lamiaceae	Eukaryota	fruits	n.a.	n.a.	PMID[11975496]
NPO25701	Amentotaxus yunnanensis	Species	Taxaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[12880325]
NPO16570	Didemnum obscurum	Species	Didemnidae	Eukaryota	n.a.	Tiruchandur coast in the Gulf of Mannar, Tamilnadu, India	2002-FEB	PMID[15270574]
NPO25779	Vicia sativa	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[1567426]
NPO25813	Salvia przewalskii	Species	Lamiaceae	Eukaryota	n.a.	whole plant	n.a.	PMID[17217287]
NPO19278	Taxodium distichum	Species	Cupressaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[17869103]
NPO13135	Campylotropis hirtella	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[19481938]
NPO882	Trogopterus xanthipes	Species	Sciuridae	Eukaryota	feces	n.a.	n.a.	PMID[20402524]
NPO17318	Streptomyces cyaneus	Species	Streptomycetaceae	Bacteria	n.a.	n.a.	n.a.	PMID[21462031]
NPO18542	Salvia sahendica	Species	Lamiaceae	Eukaryota	n.a.	collected from the plants natural habitat in Tabriz, Northwestern Iran, at an altitude of 1400 m	n.a.	PMID[21775156]
NPO13852	Pachysandra terminalis	Species	Buxaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[22804108]
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]
NPO32847	fokienia hodginsii	Species	Cupressaceae	Eukaryota	Twigs and Leaves	n.a.	n.a.	PMID[23691952]
NPO15454	Vitex rotundifolia	Species	Lamiaceae	Eukaryota	fruits	n.a.	n.a.	PMID[24035341]
NPO18892	Salvinia molesta	Species	Salviniaceae	Eukaryota	whole plants	east Texas, USA	2009-2011	PMID[24210499]
NPO18892	Salvinia molesta	Species	Salviniaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[24210499]
NPO19278	Taxodium distichum	Species	Cupressaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[26905523]
NPO12796	Periploca sepium	Species	Apocynaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[28294615]
NPO865	Dendrobium loddigesii	Species	Orchidaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[31291099]
NPO45866	Taiwania flousiana	Species	Cupressaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[32093424]
NPO62555	Salvia fruticosa	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[36615289]
NPO14077	Chamaecyparis lawsoniana	Species	Cupressaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[37447036]
NPO25779	Vicia sativa	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[37570961]
NPO62555	Salvia fruticosa	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[38001843]
NPO14077	Chamaecyparis lawsoniana	Species	Cupressaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[38794396]
NPO59065	Juniperus Thurifera	Species	Cupressaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[39266453]
NPO42856	Salvia Sahendica	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[39438657]
NPO1257	Distephanus angulifolius	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO28257	Dioscorea communis	Species	Dioscoreaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO10922	Pentaclethra macrophylla	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO415	Deguelia hatschbachii	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO8300	Apis mellifera ligustica	Species	Apidae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO25212	Ritterella rubra	n.a.	n.a.	n.a.	n.a.	n.a.	n.a.	Database[COCONUT]
NPO25813	Salvia przewalskii	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO19278	Taxodium distichum	Species	Cupressaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO7773	Crinum moorei	Species	Amaryllidaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO15454	Vitex rotundifolia	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO9704	Sonneratia caseolaris	Species	Lythraceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO17251	Aniba firmula	Species	Lauraceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO22016	Notholaena dealbata	Species	Pteridaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO5124	Aconitum ibukiense	Species	Ranunculaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO3705	Anacardium humile	Species	Anacardiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO13361	Clerodendrum tomentosum	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO14339	Fevillea trilobata	Species	Cucurbitaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO15612	Glaucium oxylobum	Species	Papaveraceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO12311	Graphis handelii	Species	Graphidaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO14653	Haliotis diversicolor	Species	Haliotidae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO25141	Mycetinis alliaceus	Species	Omphalotaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO17318	Streptomyces cyaneus	Species	Streptomycetaceae	Bacteria	n.a.	n.a.	n.a.	Database[COCONUT]
NPO17158	Trichocereus bridgesii	Species	Cactaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO25701	Amentotaxus yunnanensis	Species	Taxaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO28466	Torreya nucifera	Species	Taxaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO12796	Periploca sepium	Species	Apocynaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO4009	Allochromatium minutissimum	Species	Chromatiaceae	Bacteria	n.a.	n.a.	n.a.	Database[COCONUT]
NPO23960	Artemisia siversiana	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO27437	Camptothecium lutescens	Species	Brachytheciaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO26223	Cladonia bellidiflora	Species	Cladoniaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO25868	Decachaeta ovatifolia	n.a.	n.a.	n.a.	n.a.	n.a.	n.a.	Database[COCONUT]
NPO12476	Delphinium cyphoplectrum	Species	Ranunculaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO26087	Euphorbia retusa	Species	Euphorbiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO10497	Hydrolithon reinboldii	Species	Corallinaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO26054	Palmaria palmata	Species	Palmariaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO6346	Phallusia fumigata	Species	Ascidiidae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO26316	Pleurophycus gardneri	Species	Alariaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO23417	Rhabdia lycioides	n.a.	n.a.	n.a.	n.a.	n.a.	n.a.	Database[COCONUT]
NPO10155	Stauntonia obovatifoliola	Species	Lardizabalaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO25974	Streptomyces lateritius	Species	Streptomycetaceae	Bacteria	n.a.	n.a.	n.a.	Database[COCONUT]
NPO24740	Uvaria klaineana	Species	Annonaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO24988	Viburnum sieboldi	Species	Adoxaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO25779	Vicia sativa	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO18892	Salvinia molesta	Species	Salviniaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO16570	Didemnum obscurum	Species	Didemnidae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO10233	Nicotiana trigonophylla	Species	Solanaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO5565	Harpagophytum procumbens	Species	Pedaliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO12898	Rhaphiolepis umbellata	Species	Rosaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO9319	Pterocaulon virgatum	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO2267	Liatris tenuifolia	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO13852	Pachysandra terminalis	Species	Buxaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO7646	Edgeworthia chrysantha	Species	Thymelaeaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO14820	Petasites spurius	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO21169	Salvia blepharochlaena	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO22284	Acacia myrtifolia	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO14077	Chamaecyparis lawsoniana	Species	Cupressaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO19313	Herniaria fontanesii	Species	Caryophyllaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO865	Dendrobium loddigesii	Species	Orchidaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO5795	Koelpinia linearis	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO6152	Ctenodiscus crispatus	Species	Ctenodiscidae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO21044	Sphaerellopsis filum	Species	Leptosphaeriaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO882	Trogopterus xanthipes	Species	Sciuridae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO6321	Agathosma thymifolia	Species	Rutaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO12800	Glycine falcata	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO22758	Picradeniopsis pringlei	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO12205	Eucalyptus apodophylla	Species	Myrtaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
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]
NPO882	Trogopterus xanthipes	Species	Sciuridae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO2052	Hedyotis acutangula	Species	Rubiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO15454	Vitex rotundifolia	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO25701	Amentotaxus yunnanensis	Species	Taxaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO13135	Campylotropis hirtella	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO5795	Koelpinia linearis	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO25813	Salvia przewalskii	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO5565	Harpagophytum procumbens	Species	Pedaliaceae	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]
NPO25779	Vicia sativa	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO15612	Glaucium oxylobum	Species	Papaveraceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO13852	Pachysandra terminalis	Species	Buxaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO19278	Taxodium distichum	Species	Cupressaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO8300	Apis mellifera ligustica	Species	Apidae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO882	Trogopterus xanthipes	Species	Sciuridae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO15454	Vitex rotundifolia	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO15519	Lysimachia candida	Species	Primulaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO12796	Periploca sepium	Species	Apocynaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO25813	Salvia przewalskii	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO13852	Pachysandra terminalis	Species	Buxaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO25779	Vicia sativa	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO28257	Dioscorea communis	Species	Dioscoreaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO5795	Koelpinia linearis	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO6731	Ononis spinosa	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO5565	Harpagophytum procumbens	Species	Pedaliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO7773	Crinum moorei	Species	Amaryllidaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO2267	Liatris tenuifolia	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO25701	Amentotaxus yunnanensis	Species	Taxaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO19278	Taxodium distichum	Species	Cupressaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO13135	Campylotropis hirtella	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO2052	Hedyotis acutangula	Species	Rubiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO15612	Glaucium oxylobum	Species	Papaveraceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO865	Dendrobium loddigesii	Species	Orchidaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO24740	Uvaria klaineana	Species	Annonaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO882	Trogopterus xanthipes	Species	Sciuridae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO13852	Pachysandra terminalis	Species	Buxaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO25779	Vicia sativa	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO15612	Glaucium oxylobum	Species	Papaveraceae	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]
NPO2267	Liatris tenuifolia	Species	Asteraceae	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]
NPO6731	Ononis spinosa	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO3127	Aralia continentalis	Species	Araliaceae	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]
NPO5565	Harpagophytum procumbens	Species	Pedaliaceae	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]
NPO15454	Vitex rotundifolia	Species	Lamiaceae	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]
NPO15454	Vitex rotundifolia	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO26223	Cladonia bellidiflora	Species	Cladoniaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO21044	Sphaerellopsis filum	Species	Leptosphaeriaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO865	Dendrobium loddigesii	Species	Orchidaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO23417	Rhabdia lycioides	n.a.	n.a.	n.a.	n.a.	n.a.	n.a.	Database[UNPD]
NPO10638	Plectranthus myrianthus	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO14820	Petasites spurius	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO3873	Crotalaria candicans	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO6346	Phallusia fumigata	Species	Ascidiidae	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]
NPO25974	Streptomyces lateritius	Species	Streptomycetaceae	Bacteria	n.a.	n.a.	n.a.	Database[UNPD]
NPO415	Deguelia hatschbachii	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO24988	Viburnum sieboldi	Species	Adoxaceae	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]
NPO4009	Allochromatium minutissimum	Species	Chromatiaceae	Bacteria	n.a.	n.a.	n.a.	Database[UNPD]
NPO2190	Persicaria filiformis	Species	Polygonaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO8934	Gypsophila perfoliata	Species	Caryophyllaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO19835	Melodorum oldhamii	Species	Annonaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO2052	Hedyotis acutangula	Species	Rubiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO22016	Notholaena dealbata	Species	Pteridaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO9532	Vernonia cistifolia	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO26054	Palmaria palmata	Species	Palmariaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO13135	Campylotropis hirtella	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO12311	Graphis handelii	Species	Graphidaceae	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]
NPO24740	Uvaria klaineana	Species	Annonaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO7773	Crinum moorei	Species	Amaryllidaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO14653	Haliotis diversicolor	Species	Haliotidae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO1257	Distephanus angulifolius	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO3127	Aralia continentalis	Species	Araliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO25868	Decachaeta ovatifolia	n.a.	n.a.	n.a.	n.a.	n.a.	n.a.	Database[UNPD]
NPO26087	Euphorbia retusa	Species	Euphorbiaceae	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]
NPO14339	Fevillea trilobata	Species	Cucurbitaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO12091	Martensia denticulata	Species	Delesseriaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO25141	Mycetinis alliaceus	Species	Omphalotaceae	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]
NPO15612	Glaucium oxylobum	Species	Papaveraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO10605	Tristania conferta	Species	Myrtaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO27607	Saussurea candicans	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO22691	Mentha cardiaca	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO28257	Dioscorea communis	Species	Dioscoreaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO25701	Amentotaxus yunnanensis	Species	Taxaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO12476	Delphinium cyphoplectrum	Species	Ranunculaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO25813	Salvia przewalskii	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO14077	Chamaecyparis lawsoniana	Species	Cupressaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO6321	Agathosma thymifolia	Species	Rutaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO10497	Hydrolithon reinboldii	Species	Corallinaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO17251	Aniba firmula	Species	Lauraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO22377	Lechevalieria flava	Species	Pseudonocardiaceae	Bacteria	n.a.	n.a.	n.a.	Database[UNPD]
NPO8215	Crepis zacintha	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO12800	Glycine falcata	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO23960	Artemisia siversiana	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO21169	Salvia blepharochlaena	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO6152	Ctenodiscus crispatus	Species	Ctenodiscidae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO8214	Stylotrichium rotundifolium	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO2267	Liatris tenuifolia	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO27437	Camptothecium lutescens	Species	Brachytheciaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO5795	Koelpinia linearis	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO25212	Ritterella rubra	n.a.	n.a.	n.a.	n.a.	n.a.	n.a.	Database[UNPD]
NPO10155	Stauntonia obovatifoliola	Species	Lardizabalaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO12898	Rhaphiolepis umbellata	Species	Rosaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO3705	Anacardium humile	Species	Anacardiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO11191	Campylospermum flavum	Species	Ochnaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO26316	Pleurophycus gardneri	Species	Alariaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO13361	Clerodendrum tomentosum	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO19247	Viburnum jucundum	Species	Adoxaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO13852	Pachysandra terminalis	Species	Buxaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO17158	Trichocereus bridgesii	Species	Cactaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO17318	Streptomyces cyaneus	Species	Streptomycetaceae	Bacteria	n.a.	n.a.	n.a.	Database[UNPD]
NPO25779	Vicia sativa	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO7646	Edgeworthia chrysantha	Species	Thymelaeaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO3265	Echinops kebericho	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO10233	Nicotiana trigonophylla	Species	Solanaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO22284	Acacia myrtifolia	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO18542	Salvia sahendica	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO28466	Torreya nucifera	Species	Taxaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO16334	Polystictus versicolor	Species	Tyrannidae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO597	Coprosma australis	Species	Rubiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO5124	Aconitum ibukiense	Species	Ranunculaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO18607	Eria macrophylla	Species	Orchidaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO22758	Picradeniopsis pringlei	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO16570	Didemnum obscurum	Species	Didemnidae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO18270	Betula divaricata	Species	Betulaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO19313	Herniaria fontanesii	Species	Caryophyllaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO15519	Lysimachia candida	Species	Primulaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO19278	Taxodium distichum	Species	Cupressaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO882	Trogopterus xanthipes	Species	Sciuridae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO18892	Salvinia molesta	Species	Salviniaceae	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
NPO14077	Chamaecyparis lawsoniana	Oil	Leaves	14.31	n.a.	n.a.	%	PMID[37447036]
NPO42856	Salvia Sahendica	Oil	Roots	2.8	n.a.	n.a.	%	PMID[39438657]
NPO45866	Taiwania flousiana	Oil	n.a.	6.52	n.a.	n.a.	%	PMID[32093424]
NPO59065	Juniperus Thurifera	Oil	n.a.	1.15	n.a.	n.a.	%	PMID[39266453]
NPO59065	Juniperus Thurifera	Oil	n.a.	0.75	n.a.	n.a.	%	PMID[39266453]
NPO62555	Salvia fruticosa	Oil	n.a.	0.17 Â± 0.00	n.a.	n.a.	%	PMID[38001843]

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
GI50	11
EC50	7
Inhibition	42
MIC	3
IZ	3
ED50	3
deltaA	3
IC50	30
Ratio EC50	2
Selectivity Index	5
Activity	8
Ratio IC50	5
EC	5
CC100	2
FC	1
CC50	1
Ratio CC50/EC50	1

Activity Type	# Activity
Cell line	45
Organism	70
Others	6
Non-molecular	11

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
NPT323	Cell line	SW-620	Homo sapiens	GI50	<	50.0	ug.mL-1	PMID[15808460]
NPT393	Cell line	HCT-116	Homo sapiens	GI50	<	50.0	ug.mL-1	PMID[15808460]
NPT82	Cell line	MDA-MB-231	Homo sapiens	GI50	<	50.0	ug.mL-1	PMID[15808460]
NPT370	Cell line	NCI-H23	Homo sapiens	GI50	<	50.0	ug.mL-1	PMID[15808460]
NPT81	Cell line	A549	Homo sapiens	GI50	<	50.0	ug.mL-1	PMID[15808460]
NPT81	Cell line	A549	Homo sapiens	ED50	=	6.47	ug ml-1	PMID[9014350]
NPT83	Cell line	MCF7	Homo sapiens	ED50	=	23.42	ug ml-1	PMID[9014350]
NPT139	Cell line	HT-29	Homo sapiens	ED50	=	6.43	ug ml-1	PMID[9014350]
NPT65	Cell line	HepG2	Homo sapiens	IC50	>	40000.0	nM	PMID[20402524]
NPT116	Cell line	HL-60	Homo sapiens	IC50	>	40000.0	nM	PMID[23691952]
NPT15	Cell line	Jurkat	Homo sapiens	IC50	=	35100.0	nM	PMID[20402524]
NPT466	Cell line	U-937	Homo sapiens	IC50	=	19700.0	nM	PMID[20402524]
NPT783	Cell line	MIA PaCa-2	Homo sapiens	IC50	=	25900.0	nM	PMID[21775156]
NPT660	Cell line	SW480	Homo sapiens	IC50	>	40000.0	nM	PMID[23691952]
NPT83	Cell line	MCF7	Homo sapiens	IC50	>	40000.0	nM	PMID[23691952]
NPT81	Cell line	A549	Homo sapiens	IC50	>	40000.0	nM	PMID[23691952]
NPT659	Cell line	SMMC-7721	Homo sapiens	IC50	>	40000.0	nM	PMID[23691952]
NPT171	Cell line	MRC5	Homo sapiens	GI50	=	40010.0	nM	PMID[24210499]
NPT116	Cell line	HL-60	Homo sapiens	GI50	=	27330.0	nM	PMID[24210499]
NPT306	Cell line	PC-3	Homo sapiens	GI50	=	56450.0	nM	PMID[24210499]
NPT81	Cell line	A549	Homo sapiens	GI50	=	30670.0	nM	PMID[24210499]
NPT65	Cell line	HepG2	Homo sapiens	EC50	>	25000.0	nM	PMID[25316317]
NPT80	Cell line	Raji	Homo sapiens	EC50	=	11490.0	nM	PMID[25316317]
NPT1160	Cell line	BJ	Homo sapiens	EC50	=	19570.0	nM	PMID[25316317]
NPT71	Cell line	HEK293	Homo sapiens	EC50	>	25000.0	nM	PMID[25316317]
NPT171	Cell line	MRC5	Homo sapiens	IC50	=	19000.0	nM	PMID[25440884]
NPT196	Cell line	AGS	Homo sapiens	IC50	=	18000.0	nM	PMID[25440884]
NPT82	Cell line	MDA-MB-231	Homo sapiens	Activity	=	4.4	%	PMID[26241873]
NPT82	Cell line	MDA-MB-231	Homo sapiens	Activity	=	85.8	%	PMID[26241873]
NPT82	Cell line	MDA-MB-231	Homo sapiens	Activity	=	9.6	%	PMID[26241873]
NPT82	Cell line	MDA-MB-231	Homo sapiens	Activity	=	0.2	%	PMID[26241873]
NPT82	Cell line	MDA-MB-231	Homo sapiens	Activity	=	29.7	%	PMID[26241873]
NPT82	Cell line	MDA-MB-231	Homo sapiens	Activity	=	19.54	%	PMID[26241873]
NPT82	Cell line	MDA-MB-231	Homo sapiens	Activity	=	50.76	%	PMID[26241873]
NPT165	Cell line	HeLa	Homo sapiens	IC50	=	64900.0	nM	PMID[26638041]
NPT165	Cell line	HeLa	Homo sapiens	Ratio IC50	=	1.4	n.a.	PMID[26638041]
NPT15	Cell line	Jurkat	Homo sapiens	IC50	=	48200.0	nM	PMID[26638041]
NPT15	Cell line	Jurkat	Homo sapiens	Ratio IC50	=	1.9	n.a.	PMID[26638041]
NPT189	Cell line	Vero	Chlorocebus aethiops	Ratio IC50	=	4.2	n.a.	PMID[26638041]
NPT189	Cell line	Vero	Chlorocebus aethiops	IC50	=	90400.0	nM	PMID[26638041]
NPT139	Cell line	HT-29	Homo sapiens	IC50	=	39400.0	nM	PMID[26905523]
NPT189	Cell line	Vero	Chlorocebus aethiops	CC50	=	80400.0	nM	PMID[17663539]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	IC50	=	3.5	ug.mL-1	PMID[25316317]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	IC50	=	0.9	ug.mL-1	PMID[31525705]
NPT79	Organism	Bacillus subtilis	Bacillus subtilis	MIC	>	250.0	ug.mL-1	PMID[11325249]
NPT79	Organism	Bacillus subtilis	Bacillus subtilis	IZ	>	7.0	mm	PMID[11325249]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	GI50	=	21140.0	nM	PMID[24210499]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	GI50	=	41130.0	nM	PMID[24210499]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	Ratio EC50	=	4.6	n.a.	PMID[25316317]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	Selectivity Index	=	15.6	n.a.	PMID[25316317]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	Selectivity Index	>	65.0	n.a.	PMID[25316317]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	Ratio EC50	=	8.6	n.a.	PMID[25316317]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	IC50	=	21300.0	nM	PMID[26638041]
NPT633	Organism	Leishmania donovani	Leishmania donovani	IC50	=	45700.0	nM	PMID[26905523]
NPT634	Organism	Leishmania amazonensis	Leishmania amazonensis	IC50	=	15400.0	nM	PMID[26905523]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	IC50	=	12200.0	nM	PMID[27318121]
NPT633	Organism	Leishmania donovani	Leishmania donovani	IC50	=	12200.0	nM	PMID[30840453]
NPT564	Organism	Listeria monocytogenes	Listeria monocytogenes	Inhibition	=	0.0	%	PMID[33378620]
NPT564	Organism	Listeria monocytogenes	Listeria monocytogenes	Inhibition	=	35.6	%	PMID[33378620]
NPT564	Organism	Listeria monocytogenes	Listeria monocytogenes	Inhibition	=	60.9	%	PMID[33378620]
NPT564	Organism	Listeria monocytogenes	Listeria monocytogenes	Inhibition	=	14.2	%	PMID[33378620]
NPT22368	Organism	Zika virus	Zika virus	Inhibition	=	38.0	%	PMID[35969814]
NPT22224	Cell line	Vero C1008	Chlorocebus sabaeus	CC100	>	50.0	ug ml-1	PMID[35969814]
NPT22368	Organism	Zika virus	Zika virus	EC	=	12.5	ug ml-1	PMID[35969814]
NPT22368	Organism	Zika virus	Zika virus	Inhibition	>	50.0	%	PMID[35969814]
NPT1515	Organism	SARS coronavirus	SARS coronavirus	EC50	=	1390.0	nM	PMID[17663539]
NPT1515	Organism	SARS coronavirus	SARS coronavirus	Inhibition	<	25.0	%	PMID[17663539]
NPT1515	Organism	SARS coronavirus	SARS coronavirus	Inhibition	=	25.0	%	PMID[17663539]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	>	250.0	ug.mL-1	PMID[11325249]
NPT17	Organism	Staphylococcus epidermidis	Staphylococcus epidermidis	MIC	>	250.0	ug.mL-1	PMID[11325249]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	IZ	>	7.0	mm	PMID[11325249]
NPT17	Organism	Staphylococcus epidermidis	Staphylococcus epidermidis	IZ	>	7.0	mm	PMID[11325249]
NPT1	Others	Radical scavenging activity	n.a.	deltaA	=	0.081	n.a.	PMID[10579867]
NPT1	Others	Radical scavenging activity	n.a.	deltaA	=	0.153	n.a.	PMID[10579867]
NPT1	Others	Radical scavenging activity	n.a.	deltaA	=	0.255	n.a.	PMID[10579867]
NPT757	Organism	Plasmodium falciparum 3D7	Plasmodium falciparum 3D7	EC50	=	2470.0	nM	PMID[25316317]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	Inhibition	=	0.0	%	PMID[33378620]
NPT19	Organism	Escherichia coli	Escherichia coli	Inhibition	=	19.2	%	PMID[33378620]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	Inhibition	=	27.9	%	PMID[33378620]
NPT19	Organism	Escherichia coli	Escherichia coli	Inhibition	=	37.5	%	PMID[33378620]
NPT18	Organism	Pseudomonas aeruginosa	Pseudomonas aeruginosa	Inhibition	=	45.2	%	PMID[33378620]
NPT19	Organism	Escherichia coli	Escherichia coli	Inhibition	=	9.1	%	PMID[33378620]
NPT18	Organism	Pseudomonas aeruginosa	Pseudomonas aeruginosa	Inhibition	=	53.2	%	PMID[33378620]
NPT18	Organism	Pseudomonas aeruginosa	Pseudomonas aeruginosa	Inhibition	=	52.2	%	PMID[33378620]
NPT18	Organism	Pseudomonas aeruginosa	Pseudomonas aeruginosa	Inhibition	=	20.3	%	PMID[33378620]
NPT19	Organism	Escherichia coli	Escherichia coli	Inhibition	=	24.7	%	PMID[33378620]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	Inhibition	=	38.5	%	PMID[33378620]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	Inhibition	=	44.6	%	PMID[33378620]
NPT28897	Organism	Human alphaherpesvirus 1	Human alphaherpesvirus 1	Activity	n.a.	n.a.	n.a.	PMID[35969814]
NPT485	Organism	Plasmodium falciparum (isolate K1 / Thailand)	Plasmodium falciparum K1	IC50	=	900.0	nM	PMID[25316317]
NPT1666	Organism	Plasmodium falciparum D6	Plasmodium falciparum D6	IC50	=	4.2	ug.mL-1	PMID[25316317]
NPT1666	Organism	Plasmodium falciparum D6	Plasmodium falciparum D6	IC50	=	1.95	ug.mL-1	PMID[25316317]
NPT485	Organism	Plasmodium falciparum (isolate K1 / Thailand)	Plasmodium falciparum K1	IC50	<	1.0	ug.mL-1	PMID[25316317]
NPT485	Organism	Plasmodium falciparum (isolate K1 / Thailand)	Plasmodium falciparum K1	EC50	=	1330.0	nM	PMID[25316317]
NPT2	Others	Unspecified	n.a.	Ratio IC50	=	0.9	n.a.	PMID[26905523]
NPT2	Others	Unspecified	n.a.	Ratio IC50	=	2.5	n.a.	PMID[26905523]
NPT28359	Organism	dengue virus type 2	dengue virus type 2	Inhibition	=	28.0	%	PMID[35969814]
NPT28359	Organism	dengue virus type 2	dengue virus type 2	Inhibition	>	50.0	%	PMID[35969814]
NPT28359	Organism	dengue virus type 2	dengue virus type 2	EC	=	25.0	ug ml-1	PMID[35969814]
NPT28359	Organism	dengue virus type 2	dengue virus type 2	EC	=	12.5	ug ml-1	PMID[35969814]
NPT29320	Cell line	BHK-21	Mesocricetus auratus	CC100	>	50.0	ug ml-1	PMID[35969814]
NPT20632	Organism	Chikungunya virus	Chikungunya virus	FC	=	100.0	n.a.	PMID[35969814]
NPT20632	Organism	Chikungunya virus	Chikungunya virus	EC	=	25.0	ug ml-1	PMID[35969814]
NPT2	Others	Unspecified	n.a.	Ratio CC50/EC50	=	58.0	n.a.	PMID[17663539]

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
-	Aedes aegypti	LC50	=	3.0	ug.mL-1	PMID[9014350]
-	Artemia salina	LC50	=	42.3	ug.mL-1	PMID[9014350]

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 NPC260323 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	22710
0.1-0.2	26112
0.2-0.3	799
0.3-0.4	129
0.4-0.5	62
0.5-0.6	24
0.6-0.7	13
0.7-0.8	0
0.8-0.85	1
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Natural Product ID
0.8261	Intermediate Similarity	NPC176279
0.7755	Intermediate Similarity	NPC11250
0.7755	Intermediate Similarity	NPC192948
0.7755	Intermediate Similarity	NPC35797
0.74	Intermediate Similarity	NPC172219
0.74	Intermediate Similarity	NPC304510
0.7255	Intermediate Similarity	NPC137750
0.717	Intermediate Similarity	NPC58560
0.6538	Remote Similarity	NPC38893
0.6538	Remote Similarity	NPC308311
0.6538	Remote Similarity	NPC150601
0.6531	Remote Similarity	NPC249018
0.6471	Remote Similarity	NPC610523
0.6415	Remote Similarity	NPC606176
0.6415	Remote Similarity	NPC606869
0.6346	Remote Similarity	NPC141782
0.6296	Remote Similarity	NPC604431
0.6226	Remote Similarity	NPC471671
0.6111	Remote Similarity	NPC176130
0.6111	Remote Similarity	NPC607220
0.6071	Remote Similarity	NPC600507
0.5818	Remote Similarity	NPC606689
0.5789	Remote Similarity	NPC201069
0.5667	Remote Similarity	NPC49742
0.5667	Remote Similarity	NPC321822
0.5636	Remote Similarity	NPC604866
0.5614	Remote Similarity	NPC162935
0.5614	Remote Similarity	NPC249340
0.5574	Remote Similarity	NPC108164
0.5574	Remote Similarity	NPC43000
0.5574	Remote Similarity	NPC100414
0.5517	Remote Similarity	NPC471187
0.5439	Remote Similarity	NPC291001
0.5357	Remote Similarity	NPC3009
0.5357	Remote Similarity	NPC8776
0.5357	Remote Similarity	NPC250323
0.5246	Remote Similarity	NPC471852
0.5179	Remote Similarity	NPC220596
0.5179	Remote Similarity	NPC60408
0.5172	Remote Similarity	NPC78364
0.5167	Remote Similarity	NPC471851
0.5167	Remote Similarity	NPC471077
0.5088	Remote Similarity	NPC609413
0.5085	Remote Similarity	NPC78307
0.5075	Remote Similarity	NPC471668

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC260323 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.5 or Top200).

range	Tanimoto Coefficient
0-0.1	5821
0.1-0.2	3273
0.2-0.3	54
0.3-0.4	2
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