NPASS Compound

Natural Product: NPC94610

Natural Product ID	NPC94610
Common Name ? The InCHIKey will be temporarily assigned as the "Common Name" if no IUPAC name or alternative short name is available.	RDUAJIJVNHKTQC-UJECXLDQSA-N
IUPAC Name	n.a.
Synonyms
Synthetic Gene Cluster	n.a.
ChEMBL Identifier	n.a.
PubChem CID	5282166
Chemical Classification	CHEMONTID:0000000 [Organic compounds] [CHEMONTID:0000261] Phenylpropanoids and polyketides [CHEMONTID:0000334] Flavonoids [CHEMONTID:0001111] Flavonoid glycosides [CHEMONTID:0001583] Flavonoid O-glycosides [CHEMONTID:0003531] Flavonoid-3-O-glycosides

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 74 78 0 0 0 0 0 0 0 0999 V2000 4.3392 1.5389 -1.1089 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8325 2.0570 -2.2806 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9755 2.3543 -3.3194 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6372 2.1080 -3.1158 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1283 1.5845 -1.9333 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9765 1.2903 -0.9084 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5889 0.8040 0.4097 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3893 0.2323 0.6551 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1393 -0.1864 1.9693 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0620 -0.7146 2.2635 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0732 -0.0256 2.9602 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8379 -0.4390 4.2719 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7796 -0.2776 5.2665 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9716 0.3142 4.9053 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2158 0.7243 3.6240 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2643 0.5625 2.6138 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4926 0.9494 1.4021 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9336 0.4870 5.8883 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6181 -1.0301 4.5806 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4360 0.0315 -0.2789 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1750 -1.1262 -0.9952 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2948 -1.2923 -1.1839 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6530 -2.5292 -1.9680 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6399 -2.8213 -3.0551 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7354 -2.6454 -2.5111 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8053 -3.0912 -3.4742 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5930 -4.4468 -3.7198 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8728 -1.2709 -2.2017 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7753 -4.1645 -3.4502 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8749 -2.3362 -2.6061 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9243 -1.1322 0.0040 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7898 -0.0544 0.0788 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.1317 -0.6086 0.5087 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.9893 0.4370 1.1769 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.5085 1.8038 0.8154 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0606 1.9442 1.2058 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9957 2.5143 2.6237 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7247 3.6948 2.6916 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3508 0.7770 1.1025 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7428 2.0996 -0.5108 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9808 0.2766 2.5639 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8426 -1.1940 -0.5051 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7392 2.3917 -4.1327 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4475 2.8799 -4.5185 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0193 1.2955 -0.2778 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9119 2.2312 -2.3809 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0683 1.4322 -1.8194 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6330 -0.5851 6.2925 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1392 1.1847 3.3358 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8817 0.7661 5.7163 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2556 -0.8688 5.5113 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5665 -1.9924 -0.3785 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6430 -0.4302 -1.8410 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7432 -3.4459 -1.3573 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7675 -2.1347 -3.9229 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8231 -3.2557 -1.5791 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5975 -2.5716 -4.4481 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8009 -2.8709 -3.0890 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7314 -4.9847 -2.8840 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7387 -4.2641 -3.7166 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8765 -1.4817 -3.1239 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8395 0.5235 -0.8643 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9017 -1.4024 1.2724 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0508 0.3176 0.8532 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1203 2.5337 1.4210 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5859 2.7077 0.5576 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3749 1.7964 3.3690 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9360 2.7491 2.8935 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8196 4.0724 1.7709 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2870 2.8931 -0.6505 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2590 -0.3670 2.8193 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7380 -2.1935 -0.5358 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0421 3.1264 -4.0295 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4311 2.7489 -4.7177 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 14 18 1 0 12 19 1 0 8 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 25 28 1 0 24 29 1 0 23 30 1 0 22 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 36 39 1 0 35 40 1 0 34 41 1 0 33 42 1 0 4 43 1 0 3 44 1 0 6 1 1 0 17 7 1 0 28 21 1 0 39 32 1 0 16 11 1 0 1 45 1 0 2 46 1 0 5 47 1 0 13 48 1 0 15 49 1 0 18 50 1 0 19 51 1 0 21 52 1 1 22 53 1 6 23 54 1 1 24 55 1 6 25 56 1 1 26 57 1 0 26 58 1 0 27 59 1 0 29 60 1 0 30 61 1 0 32 62 1 6 33 63 1 1 34 64 1 6 35 65 1 1 36 66 1 6 37 67 1 0 37 68 1 0 38 69 1 0 40 70 1 0 41 71 1 0 42 72 1 0 43 73 1 0 44 74 1 0 M END

Standard InCHIKey	RDUAJIJVNHKTQC-UJECXLDQSA-N
Standard InCHI	InChI=1S/C27H30O17/c28-6-14-17(34)20(37)22(39)26(41-14)44-25-21(38)18(35)15(7-29)42-27(25)43-24-19(36)16-12(33)4-9(30)5-13(16)40-23(24)8-1-2-10(31)11(32)3-8/h1-5,14-15,17-18,20-22,25-35,37-39H,6-7H2/t14-,15-,17-,18-,20+,21+,22-,25-,26+,27+/m1/s1
SMILES	c1cc(c(cc1c1c(c(=O)c2c(cc(cc2o1)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O)O

Calculated Properties

Physi-Chem Properties

Molecular Weight:	626.15	Volume:	561.108 ? Van der Waals volume.
Dense:	1.116	LogP:	-0.29 ? The logarithm of the n-octanol/water distribution coefficients.
logD7.4:	0.517 ? The logarithm of the n-octanol/water distribution coefficient at pH=7.4.	LogS:	-3.423 ? The logarithm of aqueous solubility value.
Rotatable Bonds:	7.0	Rigid Bonds:	30.0
TPSA:	289.66 ? Topological Polar Surface Area.	H-Bond Acceptor:	17.0
H-Bond Donor:	11.0	Rings:	5.0
Heavy Atoms:	17.0

MedChem Properties

QED Drug-Likeness Score:	0.119	GASA:	0.0 ? GASA represents the probability of being difficult to synthesize, ranging from 0 to 1.
Synthetic Accessibility Score:	4.785	Fsp³:	0.444
MCE-18:	122.949 ? MCE-18 stands for medicinal chemistry evolution.MCE-18≥45 is considered a suitable value.	Lipinski Rule-of-5:	Accepted
Pfizer Rule:	Rejected	GSK Rule:	Accepted
Golden Triangle Rule:	Accepted	BMS Rule:	1
Chelating Alert:	1	PAINS Alert:	1
Colloidal aggregators:	0.644	Fluc inhibitor:	0.3 ? The fluc inhibitor value is the probability of being fLuc inhibitors, within the range of 0 to 1.
Blue fluorescence:	0.84 ? The blue fluorescence value is the probability of being blue fluorescence, within the range of 0 to 1	Green fluorescence:	0.619 ? The green fluorescence value is the probability of being green fluorescence, within the range of 0 to 1
Reactive compounds:	0.393	Promiscuous compounds:	0.624

ADMET Properties (ADMETlab3.0)

ADMET: Absorption

Caco-2 Permeability:	-6.729	MDCK Permeability:	-4.906
Pgp-inhibitor:	0.0	Pgp-substrate:	0.327
PAMPA:	0.994 ? 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):	0.96
20% Bioavailability (F20%):	0.771	30% Bioavailability (F30%):	1.0
50% Bioavailability (F50%):	1.0

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.0	MRP1:	0.031
Plasma Protein Binding (PPB):	81.325%	Volume Distribution (VD):	-0.134
Fu:	17.982% ? The fraction unbound in plasms.	OATP1B1 inhibitor:	1.0
OATP1B3 inhibitor:	1.0	BCRP inhibitor:	0.697
BSEP inhibitor:	0.0

ADMET: Metabolism

CYP1A2-inhibitor:	0.0	CYP1A2-substrate:	0.0
CYP2C19-inhibitor:	0.0	CYP2C19-substrate:	0.0
CYP2C9-inhibitor:	0.0	CYP2C9-substrate:	0.0
CYP2D6-inhibitor:	0.0	CYP2D6-substrate:	0.165
CYP3A4-inhibitor:	0.0	CYP3A4-substrate:	0.0
CYP2B6-substrate:	0.0	CYP2C8-inhibitor:	0.992
HLM stability:	0.025 ? 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):

1.971

Half-life (T1/2):

4.4

ADMET: Toxicity

hERG Blockers:	0.005	hERG Blockers (10um):	0.047
Human Hepatotoxicity (H-HT):	0.591	Drug-induced Liver Injury (DILI):	0.921
AMES Toxicity:	0.931	Rat Oral Acute Toxicity:	0.007
Maximum Recommended Daily Dose:	0.015	Skin Sensitization:	1.0
Carcinogencity:	0.115	Eye Corrosion:	0.0
Eye Irritation:	0.484	Respiratory Toxicity:	0.002
Drug-induced Neurotoxicity:	0.0	Ototoxicity:	0.989
Hematotoxicity:	0.064	Drug-induced Nephrotoxicity:	0.198
Genotoxicity:	0.953	RPMI-8226 Immunitoxicity:	0.045
A549 Cytotoxicity:	0.868	Hek293 Cytotoxicity:	0.539
BCF:	0.379 ? 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:	2.856 ? 48 hour Tetrahymena pyriformis IGC50. The unit of IGC50 is -log10[(mg/L)/(1000*MW)].
LC50DM:	4.429 ? 48 hour Daphnia magna LC50. The unit of LC50DM is -log10[(mg/L)/(1000*MW)].	LC50FM:	3.548 ? 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
NPO19774	Rubus idaeus	Species	n.a.	n.a.	n.a.	n.a.	n.a.	PMID[ 10835233]
NPO9445	Crocus sativus	Species	Iridaceae	Eukaryota	n.a.	n.a.	n.a.	DOI[10.1002/hlca.19270100148]
NPO1524	Rosa rugosa	Species	Rosaceae	Eukaryota	Flowers	n.a.	n.a.	DOI[10.1016/j.foodcont.2014.02.001]
NPO7576.2	Brassica oleracea var. sabauda	Varieties	Brassicaceae	Eukaryota	n.a.	n.a.	n.a.	DOI[10.1016/j.jfca.2004.07.004]
NPO7576.2	Brassica oleracea var. sabauda	Varieties	Brassicaceae	Eukaryota	n.a.	n.a.	n.a.	DOI[10.1016/j.jfca.2005.08.001]
NPO7576.2	Brassica oleracea var. sabauda	Varieties	Brassicaceae	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]
NPO19774	Rubus idaeus	Species	n.a.	n.a.	Fruit	n.a.	n.a.	DOI[10.1016/S0963-9969(99)00095-2]
NPO25618	Eriobotrya japonica	Species	Rosaceae	Eukaryota	n.a.	leaf	n.a.	DOI[10.1021/np50070a005]
NPO29314	Mangifera indica	Species	Anacardiaceae	Eukaryota	n.a.	n.a.	n.a.	DOI[10.1246/bcsj.30.618]
NPO7576.2	Brassica oleracea var. sabauda	Varieties	Brassicaceae	Eukaryota	n.a.	n.a.	1996-Sep	PMID[10352947]
NPO12929	Polianthes tuberosa	Species	Asparagaceae	Eukaryota	aerial parts	n.a.	n.a.	PMID[11087596]
NPO12929	Polianthes tuberosa	Species	Asparagaceae	Eukaryota	underground parts	n.a.	n.a.	PMID[12398537]
NPO29276	Juglans nigra	Species	Juglandaceae	Eukaryota	n.a.	root	n.a.	PMID[14727919]
NPO29276	Juglans nigra	Species	Juglandaceae	Eukaryota	n.a.	leaf	n.a.	PMID[14727919]
NPO29276	Juglans nigra	Species	Juglandaceae	Eukaryota	n.a.	bark	n.a.	PMID[14727919]
NPO29276	Juglans nigra	Species	Juglandaceae	Eukaryota	n.a.	xylem	n.a.	PMID[14727919]
NPO12929	Polianthes tuberosa	Species	Asparagaceae	Eukaryota	fresh tubers	n.a.	n.a.	PMID[14738376]
NPO9445	Crocus sativus	Species	Iridaceae	Eukaryota	Petals	n.a.	n.a.	PMID[15043425]
NPO7576.2	Brassica oleracea var. sabauda	Varieties	Brassicaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[15877880]
NPO29530	Kaempferia marginata	Species	Zingiberaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[16309313]
NPO23230	Allium cepa	Species	Amaryllidaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[16748484]
NPO7576.2	Brassica oleracea var. sabauda	Varieties	Brassicaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[17011103]
NPO27743	Aaptos aaptos	Species	Suberitidae	Eukaryota	n.a.	n.a.	n.a.	PMID[17716892]
NPO7576.2	Brassica oleracea var. sabauda	Varieties	Brassicaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[18460139]
NPO7576.2	Brassica oleracea var. sabauda	Varieties	Brassicaceae	Eukaryota	n.a.	Northeastern Regional Plant Introduction Station at Geneva	1966, 1967, and 1968 crop seasons	PMID[18460139]
NPO9060	Sinularia granosa	Species	Alcyoniidae	Eukaryota	n.a.	n.a.	n.a.	PMID[18831569]
NPO28864	Nauclea officinalis	Species	Rubiaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[19299148]
NPO29381	Trichilia rubescens	Species	Meliaceae	Eukaryota	leaves	Kibale National Park, Uganda	2000-2001	PMID[19299148]
NPO25618	Eriobotrya japonica	Species	Rosaceae	Eukaryota	leaves	Botanical Garden of Innsbruck, Austria	n.a.	PMID[20100662]
NPO1524	Rosa rugosa	Species	Rosaceae	Eukaryota	Flowers	n.a.	n.a.	PMID[20467822]
NPO23230	Allium cepa	Species	Amaryllidaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[20597533]
NPO19774	Rubus idaeus	Species	n.a.	n.a.	n.a.	n.a.	n.a.	PMID[21381697]
NPO25618	Eriobotrya japonica	Species	Rosaceae	Eukaryota	n.a.	leaf	n.a.	PMID[21443171]
NPO25618	Eriobotrya japonica	Species	Rosaceae	Eukaryota	n.a.	leaf	n.a.	PMID[21923134]
NPO9060	Sinularia granosa	Species	Alcyoniidae	Eukaryota	n.a.	n.a.	n.a.	PMID[22672798]
NPO23230	Allium cepa	Species	Amaryllidaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[23656415]
NPO1524	Rosa rugosa	Species	Rosaceae	Eukaryota	flower buds	n.a.	n.a.	PMID[24063567]
NPO9445	Crocus sativus	Species	Iridaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[24338885]
NPO1524	Rosa rugosa	Species	Rosaceae	Eukaryota	Roots	n.a.	n.a.	PMID[24461297]
NPO18093	Rosa chinensis	Species	Rosaceae	Eukaryota	Flowers	Muyang, China	n.a.	PMID[24621197]
NPO27743	Aaptos aaptos	Species	Suberitidae	Eukaryota	n.a.	South China Sea	n.a.	PMID[25211032]
NPO23230	Allium cepa	Species	Amaryllidaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[25650289]
NPO29314	Mangifera indica	Species	Anacardiaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[27466882]
NPO41077	Xanthoceras sorbifolia Bunge	Strain	Sapindaceae	Eukaryota	Leaves	n.a.	n.a.	PMID[27623545]
NPO7576.2	Brassica oleracea var. sabauda	Varieties	Brassicaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[2831703]
NPO40044	Berchemia berchemiifolia	Species	Rhamnaceae	Eukaryota	Unripe Fruits	n.a.	n.a.	PMID[28972762]
NPO4055	Aspergillus unguis	Species	Aspergillaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[31117521]
NPO29530	Kaempferia marginata	Species	Zingiberaceae	Eukaryota	Rhizomes	n.a.	n.a.	PMID[31873014]
NPO16831	Hypericum patulum	Species	Hypericaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[31999455]
NPO1524	Rosa rugosa	Species	Rosaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[34332066]
NPO9445	Crocus sativus	Species	Iridaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[37111302]
NPO19774	Rubus idaeus	Species	n.a.	n.a.	n.a.	n.a.	n.a.	PMID[37570937]
NPO27743	Aaptos aaptos	Species	Suberitidae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO29363	Aconitum nevadense	Species	Ranunculaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO23230	Allium cepa	Species	Amaryllidaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO28784	Alseodaphne corneri	Species	Lauraceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO27269	Annona impressivenia	Species	Annonaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO4055	Aspergillus unguis	Species	Aspergillaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO29510	Aulacocephalus temmincki	Species	Serranidae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO28971	Bersama yangambiensis	Species	Melianthaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO7576.2	Brassica oleracea var. sabauda	Varieties	Brassicaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO29189	Castanopsis sclerophylla	Species	Fagaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO29400	Conocephalum japonicum	Species	Conocephalaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO26192	Cordylanthus kingii	Species	Orobanchaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO25981	Crinipellis scabella	Species	Marasmiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO28949	Croton cumingii	Species	Euphorbiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO29127	Cystophora scalaris	Species	Sargassaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO29047	Disynaphia halimifolia	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO4244	Doodia picta	Species	Blechnaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO28845	Eragrostis viscosa	Species	Poaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO1245	Eunicella cavolinii	Species	Gorgoniidae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO28824	Forsteronia refracta	Species	Apocynaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO3340	Fridericia chica	Species	Bignoniaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO28898	Grewia mollis	Species	Malvaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO29203	Gymnocarpium robertianum	Species	Cystopteridaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO29154	Heliotropium floridum	Species	Heliotropiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO28937	Heterotheca grandiflora	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO29415	Hovenia acerba	Species	Rhamnaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO29276	Juglans nigra	Species	Juglandaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO29530	Kaempferia marginata	Species	Zingiberaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO29142	Kaunia saltensis	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO29314	Mangifera indica	Species	Anacardiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO13818	Narcissus concolor	Species	Amaryllidaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO28864	Nauclea officinalis	Species	Rubiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO29225	Oncoba echinata	Species	Salicaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO28918	Ophiolepis superba	Species	Ophiolepididae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO29068	Papilio phorcas	Species	Papilionidae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO29344	Parabenzoin trilobum	n.a.	n.a.	n.a.	n.a.	n.a.	n.a.	Database[COCONUT]
NPO3744	Polycephalomyces nipponicus	Species	Ophiocordycipitaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO9157	Rubrivivax gelatinosus	Species	n.a.	Bacteria	n.a.	n.a.	n.a.	Database[COCONUT]
NPO19774	Rubus idaeus	Species	n.a.	n.a.	n.a.	n.a.	n.a.	Database[COCONUT]
NPO29004	Ruta pinnata	Species	Rutaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO29242	Salvia dorrii	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO29488	Sophora angustifolia	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO29446	Stevia polycephala	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO29450	Streptomyces parvisporogenes	Species	Streptomycetaceae	Bacteria	n.a.	n.a.	n.a.	Database[COCONUT]
NPO29292	Teucrium depressum	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO28805	Thymus piperella	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO29381	Trichilia rubescens	Species	Meliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO9445	Crocus sativus	Species	Iridaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO1524	Rosa rugosa	Species	Rosaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO18093	Rosa chinensis	Species	Rosaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO16145	Apocynum venetum	Species	Apocynaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO2991	Duboisia leichhardtii	Species	Solanaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO15232	Absidia repens	Species	Cunninghamellaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO5115	Abuta panurensis	Species	Menispermaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO16498	Adoxophyes orana	Species	Tortricidae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO16053	Allium aflatunense	Species	Amaryllidaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO13841	Allium minutiflorum	Species	Amaryllidaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO11780	Alpinia rafflesiana	Species	Zingiberaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO14167	Ambrosia artemisioides	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO12106	Aristeomorpha foliacea	Species	Aristeidae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO7342	Bostrychia scorpioides	Species	Rhodomelaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO15377	Calea clematidea	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO2725	Casuarina glauca	Species	Casuarinaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO9540	Curvularia falcata	Species	Pleosporaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO2295	Cydonia vulgaris	Species	Rosaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO14531	Dalbergia inundata	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO15843	Dalbergia retusa	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO4793	Discoglossus pictus	Species	Alytidae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO22329	Dolomedes okefinokensis	Species	Pisauridae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO16417	Elaeocarpus ganitrus	Species	Elaeocarpaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO14704	Ephedra frustillata	Species	Ephedraceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO7540	Eucalyptus consideniana	Species	Myrtaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO10741	Eucalyptus grossa	Species	Myrtaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO15742	Euphorbia laurifolia	Species	Euphorbiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO13354	Euryspongia arenaria	Species	Dysideidae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO16574	Heywoodiella oligocephala	n.a.	n.a.	n.a.	n.a.	n.a.	n.a.	Database[COCONUT]
NPO6380	Hydrocotyle vulgaris	Species	Araliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO16831	Hypericum patulum	Species	Hypericaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO13686	Lepraria lobificans	Species	Stereocaulaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO14012	Libanotis condensata	Species	Apiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO11547	Lobelia cardinalis	Species	Campanulaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO16537	Lonicera racemosa	Species	Caprifoliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO13204	Mallotus metcalfianus	Species	Euphorbiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO1069	Meum athamanticum	Species	Apiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO14968	Mucuna membranacea	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO16150	Nepeta argolica	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO3247	Orchis fusca	Species	Orchidaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO4167	Oxalis repens	Species	Oxalidaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO15615	Petunia hybrid	Species	Solanaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO12929	Polianthes tuberosa	Species	Asparagaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO15838	Psorospermum molluscum	Species	Hypericaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO14346	Pterocarpus indica	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO13502	Senecio algens	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO24523	Senecio anteuphorbium	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO9060	Sinularia granosa	Species	Alcyoniidae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO15121	Solanum habrochaites	Species	Solanaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO1337	Sphyraena japonica	Species	Sphyraenidae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO16260	Stevia yaconensis	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO12655	Tephrosia virginiana	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO16338	Virola calophylloidea	Species	Myristicaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO8288	Vitis cinerea	Species	Vitaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO29276	Juglans nigra	Species	Juglandaceae	Eukaryota		n.a.	n.a.	Database[FooDB]
NPO29314	Mangifera indica	Species	Anacardiaceae	Eukaryota		n.a.	n.a.	Database[FooDB]
NPO23230	Allium cepa	Species	Amaryllidaceae	Eukaryota	Bulb	n.a.	n.a.	Database[FooDB]
NPO29276	Juglans nigra	Species	Juglandaceae	Eukaryota	Essential Oil	n.a.	n.a.	Database[FooDB]
NPO23230	Allium cepa	Species	Amaryllidaceae	Eukaryota	Flower	n.a.	n.a.	Database[FooDB]
NPO29314	Mangifera indica	Species	Anacardiaceae	Eukaryota	Flower	n.a.	n.a.	Database[FooDB]
NPO29276	Juglans nigra	Species	Juglandaceae	Eukaryota	Fruit	n.a.	n.a.	Database[FooDB]
NPO23230	Allium cepa	Species	Amaryllidaceae	Eukaryota	Fruit	n.a.	n.a.	Database[FooDB]
NPO29314	Mangifera indica	Species	Anacardiaceae	Eukaryota	Fruit	n.a.	n.a.	Database[FooDB]
NPO19774	Rubus idaeus	Species	n.a.	n.a.	Fruit	n.a.	n.a.	Database[FooDB]
NPO23230	Allium cepa	Species	Amaryllidaceae	Eukaryota	Fruit Juice	n.a.	n.a.	Database[FooDB]
NPO29276	Juglans nigra	Species	Juglandaceae	Eukaryota	Leaf	n.a.	n.a.	Database[FooDB]
NPO23230	Allium cepa	Species	Amaryllidaceae	Eukaryota	Leaf	n.a.	n.a.	Database[FooDB]
NPO29314	Mangifera indica	Species	Anacardiaceae	Eukaryota	Leaf	n.a.	n.a.	Database[FooDB]
NPO19774	Rubus idaeus	Species	n.a.	n.a.	Leaf	n.a.	n.a.	Database[FooDB]
NPO29276	Juglans nigra	Species	Juglandaceae	Eukaryota	Pericarp	n.a.	n.a.	Database[FooDB]
NPO23230	Allium cepa	Species	Amaryllidaceae	Eukaryota	Pericarp	n.a.	n.a.	Database[FooDB]
NPO29276	Juglans nigra	Species	Juglandaceae	Eukaryota	Seed	n.a.	n.a.	Database[FooDB]
NPO23230	Allium cepa	Species	Amaryllidaceae	Eukaryota	Seed	n.a.	n.a.	Database[FooDB]
NPO29314	Mangifera indica	Species	Anacardiaceae	Eukaryota	Seed	n.a.	n.a.	Database[FooDB]
NPO19774	Rubus idaeus	Species	n.a.	n.a.	Seed	n.a.	n.a.	Database[FooDB]
NPO29276	Juglans nigra	Species	Juglandaceae	Eukaryota	Shoot	n.a.	n.a.	Database[FooDB]
NPO9445	Crocus sativus	Species	Iridaceae	Eukaryota	Silk Stigma Style	n.a.	n.a.	Database[FooDB]
NPO19774	Rubus idaeus	Species	n.a.	n.a.		n.a.	n.a.	Database[FooDB]
NPO9445	Crocus sativus	Species	Iridaceae	Eukaryota		n.a.	n.a.	Database[FooDB]
NPO23230	Allium cepa	Species	Amaryllidaceae	Eukaryota		n.a.	n.a.	Database[FooDB]
NPO19774	Rubus idaeus	Species	n.a.	n.a.	Fruits	n.a.		Database[FooDB]
NPO29314	Mangifera indica	Species	Anacardiaceae	Eukaryota	n.a.	n.a.		Database[FooDB]
NPO7576.2	Brassica oleracea var. sabauda	Varieties	Brassicaceae	Eukaryota	n.a.	n.a.		Database[FooDB]
NPO7576.2	Brassica oleracea var. sabauda	Varieties	Brassicaceae	Eukaryota	Roots	n.a.		Database[FooDB]
NPO9445	Crocus sativus	Species	Iridaceae	Eukaryota	n.a.	n.a.		Database[FooDB]
NPO18093	Rosa chinensis	Species	Rosaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO25618	Eriobotrya japonica	Species	Rosaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO7576.2	Brassica oleracea var. sabauda	Varieties	Brassicaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO9445	Crocus sativus	Species	Iridaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO16145	Apocynum venetum	Species	Apocynaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO29314	Mangifera indica	Species	Anacardiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO1524	Rosa rugosa	Species	Rosaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO23230	Allium cepa	Species	Amaryllidaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO29004	Ruta pinnata	Species	Rutaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO16831	Hypericum patulum	Species	Hypericaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO28864	Nauclea officinalis	Species	Rubiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO12929	Polianthes tuberosa	Species	Asparagaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO14012	Libanotis condensata	Species	Apiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO29276	Juglans nigra	Species	Juglandaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO28949	Croton cumingii	Species	Euphorbiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO19774	Rubus idaeus	Species	n.a.	n.a.	n.a.	n.a.	n.a.	Database[HerDing]
NPO19774	Rubus idaeus	Species	n.a.	n.a.	Fruits	n.a.		Database[Phenol-Explorer]
NPO19774	Rubus idaeus	Species	n.a.	n.a.	n.a.	n.a.		Database[Phenol-Explorer]
NPO29314	Mangifera indica	Species	Anacardiaceae	Eukaryota	Fruits	n.a.		Database[Phenol-Explorer]
NPO7576.2	Brassica oleracea var. sabauda	Varieties	Brassicaceae	Eukaryota	n.a.	n.a.		Database[Phenol-Explorer]
NPO7576.2	Brassica oleracea var. sabauda	Varieties	Brassicaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO29004	Ruta pinnata	Species	Rutaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO29344	Parabenzoin trilobum	n.a.	n.a.	n.a.	n.a.	n.a.	n.a.	Database[TCMID]
NPO25618	Eriobotrya japonica	Species	Rosaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO9445	Crocus sativus	Species	Iridaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO29314	Mangifera indica	Species	Anacardiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO23230	Allium cepa	Species	Amaryllidaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO1524	Rosa rugosa	Species	Rosaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO18093	Rosa chinensis	Species	Rosaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO19774	Rubus idaeus	Species	n.a.	n.a.	n.a.	n.a.	n.a.	Database[TCMID]
NPO16831	Hypericum patulum	Species	Hypericaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO29276	Juglans nigra	Species	Juglandaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO16145	Apocynum venetum	Species	Apocynaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO12929	Polianthes tuberosa	Species	Asparagaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO28864	Nauclea officinalis	Species	Rubiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO14012	Libanotis condensata	Species	Apiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO29530	Kaempferia marginata	Species	Zingiberaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO4055	Aspergillus unguis	Species	Aspergillaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO28805	Thymus piperella	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO28949	Croton cumingii	Species	Euphorbiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO15843	Dalbergia retusa	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO16145	Apocynum venetum	Species	Apocynaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO29276	Juglans nigra	Species	Juglandaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO9445	Crocus sativus	Species	Iridaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO1524	Rosa rugosa	Species	Rosaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO18093	Rosa chinensis	Species	Rosaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO23230	Allium cepa	Species	Amaryllidaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO28864	Nauclea officinalis	Species	Rubiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO25618	Eriobotrya japonica	Species	Rosaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO29314	Mangifera indica	Species	Anacardiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO7576.2	Brassica oleracea var. sabauda	Varieties	Brassicaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO9445	Crocus sativus	Species	Iridaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO23230	Allium cepa	Species	Amaryllidaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO16145	Apocynum venetum	Species	Apocynaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO25618	Eriobotrya japonica	Species	Rosaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO1524	Rosa rugosa	Species	Rosaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO18093	Rosa chinensis	Species	Rosaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO29242	Salvia dorrii	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO16537	Lonicera racemosa	Species	Caprifoliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO29225	Oncoba echinata	Species	Salicaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO28949	Croton cumingii	Species	Euphorbiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO29363	Aconitum nevadense	Species	Ranunculaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO16831	Hypericum patulum	Species	Hypericaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO26192	Cordylanthus kingii	Species	Orobanchaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO14704	Ephedra frustillata	Species	Ephedraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO29530	Kaempferia marginata	Species	Zingiberaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO4793	Discoglossus pictus	Species	Alytidae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO28864	Nauclea officinalis	Species	Rubiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO27269	Annona impressivenia	Species	Annonaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO29415	Hovenia acerba	Species	Rhamnaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO6380	Hydrocotyle vulgaris	Species	Araliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO27743	Aaptos aaptos	Species	Suberitidae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO7540	Eucalyptus consideniana	Species	Myrtaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO29203	Gymnocarpium robertianum	Species	Cystopteridaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO29314	Mangifera indica	Species	Anacardiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO29450	Streptomyces parvisporogenes	Species	Streptomycetaceae	Bacteria	n.a.	n.a.	n.a.	Database[UNPD]
NPO15843	Dalbergia retusa	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO12106	Aristeomorpha foliacea	Species	Aristeidae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO3340	Fridericia chica	Species	Bignoniaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO15742	Euphorbia laurifolia	Species	Euphorbiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO16150	Nepeta argolica	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO1245	Eunicella cavolinii	Species	Gorgoniidae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO16498	Adoxophyes orana	Species	Tortricidae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO29127	Cystophora scalaris	Species	Sargassaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO29381	Trichilia rubescens	Species	Meliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO28898	Grewia mollis	Species	Malvaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO29400	Conocephalum japonicum	Species	Conocephalaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO14012	Libanotis condensata	Species	Apiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO29446	Stevia polycephala	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO16574	Heywoodiella oligocephala	n.a.	n.a.	n.a.	n.a.	n.a.	n.a.	Database[UNPD]
NPO4167	Oxalis repens	Species	Oxalidaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO2725	Casuarina glauca	Species	Casuarinaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO9540	Curvularia falcata	Species	Pleosporaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO28918	Ophiolepis superba	Species	Ophiolepididae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO3247	Orchis fusca	Species	Orchidaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO29047	Disynaphia halimifolia	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO1337	Sphyraena japonica	Species	Sphyraenidae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO29276	Juglans nigra	Species	Juglandaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO28971	Bersama yangambiensis	Species	Melianthaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO4055	Aspergillus unguis	Species	Aspergillaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO5115	Abuta panurensis	Species	Menispermaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO13818	Narcissus concolor	Species	Amaryllidaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO15377	Calea clematidea	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO28784	Alseodaphne corneri	Species	Lauraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO13686	Lepraria lobificans	Species	Stereocaulaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO8288	Vitis cinerea	Species	Vitaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO4244	Doodia picta	Species	Blechnaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO29142	Kaunia saltensis	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO22329	Dolomedes okefinokensis	Species	Pisauridae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO28805	Thymus piperella	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO14346	Pterocarpus indica	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO28937	Heterotheca grandiflora	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO28845	Eragrostis viscosa	Species	Poaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO2991	Duboisia leichhardtii	Species	Solanaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO28824	Forsteronia refracta	Species	Apocynaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO16338	Virola calophylloidea	Species	Myristicaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO29004	Ruta pinnata	Species	Rutaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO29510	Aulacocephalus temmincki	Species	Serranidae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO16260	Stevia yaconensis	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO7342	Bostrychia scorpioides	Species	Rhodomelaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO29154	Heliotropium floridum	Species	Heliotropiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO29292	Teucrium depressum	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO14968	Mucuna membranacea	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO29189	Castanopsis sclerophylla	Species	Fagaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO2295	Cydonia vulgaris	Species	Rosaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO9060	Sinularia granosa	Species	Alcyoniidae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO16053	Allium aflatunense	Species	Amaryllidaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO11780	Alpinia rafflesiana	Species	Zingiberaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO15838	Psorospermum molluscum	Species	Hypericaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO25981	Crinipellis scabella	Species	Marasmiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO24523	Senecio anteuphorbium	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO3744	Polycephalomyces nipponicus	Species	Ophiocordycipitaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO9157	Rubrivivax gelatinosus	Species	n.a.	Bacteria	n.a.	n.a.	n.a.	Database[UNPD]
NPO14167	Ambrosia artemisioides	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO15615	Petunia hybrid	Species	Solanaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO15232	Absidia repens	Species	Cunninghamellaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO1524	Rosa rugosa	Species	Rosaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO29488	Sophora angustifolia	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO29344	Parabenzoin trilobum	n.a.	n.a.	n.a.	n.a.	n.a.	n.a.	Database[UNPD]
NPO13502	Senecio algens	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO29068	Papilio phorcas	Species	Papilionidae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO13841	Allium minutiflorum	Species	Amaryllidaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO12655	Tephrosia virginiana	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO10741	Eucalyptus grossa	Species	Myrtaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO1069	Meum athamanticum	Species	Apiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO12929	Polianthes tuberosa	Species	Asparagaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO11547	Lobelia cardinalis	Species	Campanulaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO16417	Elaeocarpus ganitrus	Species	Elaeocarpaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO14531	Dalbergia inundata	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO13204	Mallotus metcalfianus	Species	Euphorbiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO13354	Euryspongia arenaria	Species	Dysideidae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO15121	Solanum habrochaites	Species	Solanaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO23230	Allium cepa	Species	Amaryllidaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO19774	Rubus idaeus	Species	n.a.	n.a.	n.a.	n.a.	n.a.	Database[UNPD]
NPO9445	Crocus sativus	Species	Iridaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO25618	Eriobotrya japonica	Species	Rosaceae	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
NPO1524	Rosa rugosa	n.a.	Flowers	1.16-20.13	n.a.	n.a.	mg/g extract of DW	PMID[20467822]
NPO19774	Rubus idaeus	n.a.	n.a.	2.19923	n.a.	n.a.	mg/100mL	Database [Phenol-Explorer]
NPO7576.2	Brassica oleracea var. sabauda	n.a.	n.a.	6.5	n.a.	n.a.	mg/100g of FW	Database [Phenol-Explorer]

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
IC50	1
Activity	4

Activity Type	# Activity
Non-molecular	5

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
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	IC50	>	100000.0	nM	PMID[27623545]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	Activity	=	87.69	%	PMID[27623545]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	Activity	=	84.51	%	PMID[27623545]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	Activity	=	96.47	%	PMID[27623545]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	Activity	=	107.65	%	PMID[27623545]

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 NPC94610 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	24630
0.1-0.2	20959
0.2-0.3	3294
0.3-0.4	518
0.4-0.5	198
0.5-0.6	76
0.6-0.7	85
0.7-0.8	0
0.8-0.85	3
0.85-0.9	2
0.9-0.95	3
0.95-1	1

Similarity Score	Similarity Level	Natural Product ID
1.0	High Similarity	NPC254855
0.9221	High Similarity	NPC155877
0.9067	High Similarity	NPC170052
0.9067	High Similarity	NPC135846
0.8625	High Similarity	NPC255157
0.8625	High Similarity	NPC259896
0.8375	Intermediate Similarity	NPC163242
0.8375	Intermediate Similarity	NPC272068
0.8228	Intermediate Similarity	NPC95866
0.7831	Intermediate Similarity	NPC304741
0.7792	Intermediate Similarity	NPC145038
0.7792	Intermediate Similarity	NPC56077
0.7792	Intermediate Similarity	NPC281131
0.7792	Intermediate Similarity	NPC253662
0.7792	Intermediate Similarity	NPC179950
0.7792	Intermediate Similarity	NPC88789
0.7792	Intermediate Similarity	NPC491374
0.7711	Intermediate Similarity	NPC470405
0.7701	Intermediate Similarity	NPC220173
0.759	Intermediate Similarity	NPC29958
0.75	Intermediate Similarity	NPC471748
0.7471	Intermediate Similarity	NPC122467
0.7439	Intermediate Similarity	NPC476215
0.7333	Intermediate Similarity	NPC602448
0.7303	Intermediate Similarity	NPC76831
0.7241	Intermediate Similarity	NPC253521
0.7241	Intermediate Similarity	NPC113836
0.7222	Intermediate Similarity	NPC292929
0.7209	Intermediate Similarity	NPC156869
0.7204	Intermediate Similarity	NPC219043
0.7195	Intermediate Similarity	NPC224530
0.7179	Intermediate Similarity	NPC67037
0.7179	Intermediate Similarity	NPC255615
0.7	Intermediate Similarity	NPC77672
0.7	Intermediate Similarity	NPC133671
0.7	Intermediate Similarity	NPC135391
0.7	Intermediate Similarity	NPC78263
0.7	Intermediate Similarity	NPC250069
0.6961	Remote Similarity	NPC21359
0.6961	Remote Similarity	NPC460984
0.6905	Remote Similarity	NPC136761
0.686	Remote Similarity	NPC473682
0.6842	Remote Similarity	NPC48984
0.6818	Remote Similarity	NPC605592
0.679	Remote Similarity	NPC127546
0.679	Remote Similarity	NPC19388
0.679	Remote Similarity	NPC240431
0.679	Remote Similarity	NPC57625
0.679	Remote Similarity	NPC55786
0.679	Remote Similarity	NPC173637
0.679	Remote Similarity	NPC317489
0.679	Remote Similarity	NPC223424
0.679	Remote Similarity	NPC600591
0.6782	Remote Similarity	NPC139320
0.6778	Remote Similarity	NPC12013
0.6778	Remote Similarity	NPC11432
0.6778	Remote Similarity	NPC477613
0.6771	Remote Similarity	NPC303694
0.6742	Remote Similarity	NPC470444
0.6739	Remote Similarity	NPC473071
0.6739	Remote Similarity	NPC89127
0.6707	Remote Similarity	NPC64305
0.6703	Remote Similarity	NPC35119
0.6667	Remote Similarity	NPC61904
0.6667	Remote Similarity	NPC60735
0.6667	Remote Similarity	NPC240306
0.6667	Remote Similarity	NPC26230
0.6588	Remote Similarity	NPC120099
0.6562	Remote Similarity	NPC488075
0.6548	Remote Similarity	NPC472459
0.6522	Remote Similarity	NPC32641
0.6522	Remote Similarity	NPC256188
0.6495	Remote Similarity	NPC292019
0.6495	Remote Similarity	NPC202908
0.6477	Remote Similarity	NPC8856
0.6471	Remote Similarity	NPC175107
0.6471	Remote Similarity	NPC480444
0.6437	Remote Similarity	NPC203050
0.6437	Remote Similarity	NPC225434
0.642	Remote Similarity	NPC288084
0.6413	Remote Similarity	NPC480471
0.6413	Remote Similarity	NPC488076
0.6395	Remote Similarity	NPC609478
0.6381	Remote Similarity	NPC25946
0.6373	Remote Similarity	NPC488740
0.6373	Remote Similarity	NPC488736
0.6373	Remote Similarity	NPC488733
0.6333	Remote Similarity	NPC67326
0.6316	Remote Similarity	NPC221342
0.6316	Remote Similarity	NPC476470
0.63	Remote Similarity	NPC470718
0.6289	Remote Similarity	NPC89052
0.6264	Remote Similarity	NPC203259
0.6264	Remote Similarity	NPC33054
0.6264	Remote Similarity	NPC176740
0.6264	Remote Similarity	NPC471725
0.6264	Remote Similarity	NPC134532
0.6264	Remote Similarity	NPC602582
0.6263	Remote Similarity	NPC470712
0.6263	Remote Similarity	NPC480441
0.625	Remote Similarity	NPC488737
0.622	Remote Similarity	NPC276222
0.622	Remote Similarity	NPC274618
0.622	Remote Similarity	NPC34531
0.622	Remote Similarity	NPC118284
0.622	Remote Similarity	NPC608147
0.6196	Remote Similarity	NPC35167
0.619	Remote Similarity	NPC192539
0.6186	Remote Similarity	NPC14187
0.618	Remote Similarity	NPC116864
0.618	Remote Similarity	NPC244776
0.6163	Remote Similarity	NPC42773
0.6163	Remote Similarity	NPC216496
0.6163	Remote Similarity	NPC45522
0.6163	Remote Similarity	NPC325555
0.6163	Remote Similarity	NPC226304
0.6126	Remote Similarity	NPC249560
0.6118	Remote Similarity	NPC136042
0.6071	Remote Similarity	NPC111929
0.6071	Remote Similarity	NPC320283
0.6071	Remote Similarity	NPC41121
0.6042	Remote Similarity	NPC471669
0.6022	Remote Similarity	NPC115674
0.5977	Remote Similarity	NPC599850
0.5962	Remote Similarity	NPC480445
0.5962	Remote Similarity	NPC470713
0.596	Remote Similarity	NPC203145
0.5957	Remote Similarity	NPC64425
0.5938	Remote Similarity	NPC97119
0.5909	Remote Similarity	NPC235260
0.5909	Remote Similarity	NPC155763
0.5905	Remote Similarity	NPC162394
0.59	Remote Similarity	NPC189564
0.5882	Remote Similarity	NPC135599
0.5882	Remote Similarity	NPC73855
0.5882	Remote Similarity	NPC113968
0.5882	Remote Similarity	NPC328940
0.5882	Remote Similarity	NPC277174
0.5882	Remote Similarity	NPC606877
0.5865	Remote Similarity	NPC488734
0.5865	Remote Similarity	NPC488735
0.5865	Remote Similarity	NPC488739
0.5865	Remote Similarity	NPC488732
0.5865	Remote Similarity	NPC488738
0.5862	Remote Similarity	NPC52550
0.5862	Remote Similarity	NPC84362
0.5843	Remote Similarity	NPC259957
0.5818	Remote Similarity	NPC487499
0.5789	Remote Similarity	NPC488073
0.5784	Remote Similarity	NPC25523
0.5778	Remote Similarity	NPC605784
0.5733	Remote Similarity	NPC286342
0.573	Remote Similarity	NPC219904
0.573	Remote Similarity	NPC488071
0.5699	Remote Similarity	NPC471079
0.5686	Remote Similarity	NPC173837
0.5684	Remote Similarity	NPC144097
0.567	Remote Similarity	NPC37668
0.5667	Remote Similarity	NPC484158
0.5638	Remote Similarity	NPC173582
0.5638	Remote Similarity	NPC265885
0.5638	Remote Similarity	NPC181465
0.5638	Remote Similarity	NPC215710
0.5638	Remote Similarity	NPC473438
0.5638	Remote Similarity	NPC253788
0.5614	Remote Similarity	NPC487502
0.5604	Remote Similarity	NPC223747
0.5588	Remote Similarity	NPC473072
0.5579	Remote Similarity	NPC65003
0.5568	Remote Similarity	NPC297987
0.5567	Remote Similarity	NPC297503
0.5532	Remote Similarity	NPC258044
0.5532	Remote Similarity	NPC217387
0.5529	Remote Similarity	NPC54802
0.5529	Remote Similarity	NPC197304
0.5526	Remote Similarity	NPC30011
0.5517	Remote Similarity	NPC476771
0.5506	Remote Similarity	NPC488080
0.5506	Remote Similarity	NPC169977
0.5474	Remote Similarity	NPC39834
0.5464	Remote Similarity	NPC154741
0.5455	Remote Similarity	NPC142142
0.5455	Remote Similarity	NPC143851
0.5455	Remote Similarity	NPC603079
0.5446	Remote Similarity	NPC223426
0.5446	Remote Similarity	NPC253685
0.5444	Remote Similarity	NPC21100
0.5424	Remote Similarity	NPC487500
0.5393	Remote Similarity	NPC8573
0.5393	Remote Similarity	NPC265530
0.5392	Remote Similarity	NPC81042
0.5385	Remote Similarity	NPC159579
0.5385	Remote Similarity	NPC191306
0.5385	Remote Similarity	NPC48093
0.5378	Remote Similarity	NPC487501
0.5354	Remote Similarity	NPC473327
0.5351	Remote Similarity	NPC473554
0.5333	Remote Similarity	NPC305811
0.5333	Remote Similarity	NPC164704

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC94610 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.5 or Top200).

range	Tanimoto Coefficient
0-0.1	6286
0.1-0.2	2784
0.2-0.3	69
0.3-0.4	6
0.4-0.5	4
0.5-0.6	0
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	Drug ID	Developmental Stage
0.6264	Remote Similarity	NPD6797	Phase 2

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