NPASS Compound

Structure

CID201814 OpenBabel06191715592D 68 76 0 0 1 0 0 0 0 0999 V2000 9.4393 -1.4504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6082 -2.9113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4273 2.3202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6334 0.9451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3111 -0.7314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5474 2.5084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2778 2.6282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6020 -1.9409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1193 2.1423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6334 1.3008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3219 -0.0810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4395 2.1259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2828 -1.9302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4517 -3.3911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7353 2.1423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9415 0.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7959 -1.1284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9697 2.4504 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2296 1.9270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1193 1.7867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9415 1.4786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6691 0.1989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5543 1.1622 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.2890 -2.9006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7353 1.7867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2495 0.9451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1643 -0.9732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4273 1.6088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2495 1.3008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3665 2.3555 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8918 -0.3825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7919 1.7867 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8760 1.0813 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.7585 -1.4611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9415 2.4504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2778 1.3008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0273 0.0030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0083 2.5513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3783 1.4286 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7770 0.5811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1148 0.9633 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.1200 -1.4396 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4579 -4.3615 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5757 2.6275 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9415 -0.2031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9962 -2.0780 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9000 2.2143 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1325 -3.3804 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5757 1.3015 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0899 0.4599 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5467 -1.7217 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4273 -0.3320 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9303 2.2712 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9212 -1.9517 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6276 3.1365 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0266 0.3635 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3876 -0.8980 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6480 3.4524 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8633 -0.1432 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3402 1.1652 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7852 1.2507 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6334 2.6282 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4201 2.0378 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7136 2.6354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9697 1.4786 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5961 0.4285 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7523 -0.4907 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 8 2 0 0 0 0 1 13 1 0 0 0 0 2 8 1 0 0 0 0 2 14 2 0 0 0 0 3 9 2 0 0 0 0 3 15 1 0 0 0 0 4 10 2 0 0 0 0 4 16 1 0 0 0 0 5 11 2 0 0 0 0 5 17 1 0 0 0 0 6 12 2 0 0 0 0 6 19 1 0 0 0 0 7 62 1 0 0 0 0 8 34 1 0 0 0 0 9 20 1 0 0 0 0 9 35 1 0 0 0 0 10 21 1 0 0 0 0 10 36 1 0 0 0 0 11 22 1 0 0 0 0 11 37 1 0 0 0 0 12 38 1 0 0 0 0 13 24 2 0 0 0 0 13 42 1 0 0 0 0 14 24 1 0 0 0 0 14 43 1 0 0 0 0 15 25 2 0 0 0 0 15 44 1 0 0 0 0 16 26 2 0 0 0 0 16 45 1 0 0 0 0 17 27 2 0 0 0 0 17 46 1 0 0 0 0 18 7 1 1 0 0 0 18 30 1 0 0 0 0 18 63 1 0 0 0 0 19 41 1 0 0 0 0 19 47 2 0 0 0 0 20 21 1 0 0 0 0 20 28 2 0 0 0 0 21 29 2 0 0 0 0 22 23 1 0 0 0 0 22 31 2 0 0 0 0 23 12 1 1 0 0 0 23 40 1 0 0 0 0 24 48 1 0 0 0 0 25 28 1 0 0 0 0 25 49 1 0 0 0 0 26 29 1 0 0 0 0 26 50 1 0 0 0 0 27 31 1 0 0 0 0 27 51 1 0 0 0 0 28 52 1 0 0 0 0 29 53 1 0 0 0 0 30 32 1 0 0 0 0 30 64 1 6 0 0 0 31 68 1 0 0 0 0 32 33 1 0 0 0 0 32 65 1 6 0 0 0 33 39 1 0 0 0 0 33 66 1 6 0 0 0 34 54 2 0 0 0 0 34 67 1 0 0 0 0 35 55 2 0 0 0 0 35 62 1 0 0 0 0 36 56 2 0 0 0 0 36 65 1 0 0 0 0 37 57 2 0 0 0 0 37 66 1 0 0 0 0 38 58 2 0 0 0 0 38 64 1 0 0 0 0 39 63 1 0 0 0 0 39 67 1 1 0 0 0 40 41 1 0 0 0 0 40 59 1 0 0 0 0 40 60 1 0 0 0 0 41 61 1 6 0 0 0 41 68 1 0 0 0 0 M END $$$$

Physi-Chem Properties

Molecular Weight:	952.08
Volume:	827.927
LogP:	1.541
LogD:	0.415
LogS:	-1.94
# Rotatable Bonds:	3
TPSA:	450.25
# H-Bond Aceptor:	27
# H-Bond Donor:	14
# Rings:	9
# Heavy Atoms:	27

MedChem Properties

QED Drug-Likeness Score:	0.05
Synthetic Accessibility Score:	7.546
Fsp3:	0.22
Lipinski Rule-of-5:	Rejected
Pfizer Rule:	Accepted
GSK Rule:	Rejected
BMS Rule:	2
Golden Triangle Rule:	Rejected
Chelating Alert:	2
PAINS Alert:	1

ADMET Properties (ADMETlab2.0)

ADMET: Absorption

Caco-2 Permeability:	-7.098
MDCK Permeability:	1.1093771718151402e-05
Pgp-inhibitor:	0.371
Pgp-substrate:	0.014
Human Intestinal Absorption (HIA):	0.998
20% Bioavailability (F20%):	1.0
30% Bioavailability (F30%):	1.0

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.002
Plasma Protein Binding (PPB):	82.44242858886719%
Volume Distribution (VD):	0.414
Pgp-substrate:	39.91222381591797%

ADMET: Metabolism

CYP1A2-inhibitor:	0.043
CYP1A2-substrate:	0.004
CYP2C19-inhibitor:	0.01
CYP2C19-substrate:	0.022
CYP2C9-inhibitor:	0.487
CYP2C9-substrate:	0.012
CYP2D6-inhibitor:	0.0
CYP2D6-substrate:	0.056
CYP3A4-inhibitor:	0.018
CYP3A4-substrate:	0.024

ADMET: Excretion

Clearance (CL):	4.294
Half-life (T1/2):	0.893

ADMET: Toxicity

hERG Blockers:	0.021
Human Hepatotoxicity (H-HT):	0.077
Drug-inuced Liver Injury (DILI):	0.997
AMES Toxicity:	0.091
Rat Oral Acute Toxicity:	0.0
Maximum Recommended Daily Dose:	0.005
Skin Sensitization:	0.843
Carcinogencity:	0.01
Eye Corrosion:	0.003
Eye Irritation:	0.854
Respiratory Toxicity:	0.004

Download Data

Data Type	Select
General Info & Identifiers & Properties
Structure MOL file
Source Organisms
Biological Activities
Similar NPs/Drugs

Natural Product: NPC201814

Natural Product ID:	NPC201814
*Common Name:**	Geraniin
IUPAC Name:	n.a.
Synonyms:	Geraniiin; Geraniin
Standard InCHIKey:	JQQBXPCJFAKSPG-SVYIMCMUSA-N
Standard InCHI:	InChI=1S/C41H28O27/c42-13-1-8(2-14(43)24(13)48)34(54)67-39-33-32-30(64-38(58)12-6-19(47)41(61)40(59,60)23(12)22-11(37(57)66-33)5-17(46)27(51)31(22)68-41)18(63-39)7-62-35(55)9-3-15(44)25(49)28(52)20(9)21-10(36(56)65-32)4-16(45)26(50)29(21)53/h1-6,18,23,30,32-33,39,42-46,48-53,59-61H,7H2/t18-,23+,30-,32+,33-,39+,41+/m1/s1
SMILES:	c1c(cc(c(c1O)O)O)C(=O)O[C@H]1[C@H]2[C@@H]3[C@@H]([C@@H](COC(=O)c4cc(c(c(c4-c4c(cc(c(c4O)O)O)C(=O)O3)O)O)O)O1)OC(=O)C1=CC(=O)[C@]3(C([C@@H]1c1c(cc(c(c1O3)O)O)C(=O)O2)(O)O)O
Synthetic Gene Cluster:	n.a.
ChEMBL Identifier:	CHEMBL506069
PubChem CID:	3001497
Chemical Classification:**	CHEMONTID:0000000 [Organic compounds] [CHEMONTID:0000261] Phenylpropanoids and polyketides [CHEMONTID:0000238] Tannins [CHEMONTID:0001710] Hydrolyzable tannins

*Note: the InCHIKey will be temporarily assigned as the "Common Name" if no IUPAC name or alternative short name is available.
**Note: the Chemical Classification was calculated by NPClassifier Version 1.5. Reference: PMID:34662515.

Species Source

Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Isolation Part	Collection Location	Collection Time	Reference
NPO8258	Camellia sinensis	Species	Theaceae	Eukaryota	n.a.	n.a.	n.a.	DOI[10.1016/j.foodchem.2013.08.121]
NPO4795	Prunus armeniaca	Species	Rosaceae	Eukaryota	n.a.	kernel	n.a.	PMID[10670815]
NPO25715	Senna siamea	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[10757709]
NPO6039	Aglaia laxiflora	Species	Meliaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[10785416]
NPO2130	Ehretia dicksonii	Species	Ehretiaceae	Eukaryota	n.a.	leaf	n.a.	PMID[10830513]
NPO2130	Ehretia dicksonii	Species	Ehretiaceae	Eukaryota	n.a.	twig	n.a.	PMID[10830513]
NPO2130	Ehretia dicksonii	Species	Ehretiaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[10830513]
NPO19369	Bacillus thuringiensis	Species	Bacillaceae	Bacteria	n.a.	n.a.	n.a.	PMID[11087590]
NPO8621	Cylindrospermopsis raciborskii	Species	Aphanizomenonaceae	Bacteria	n.a.	n.a.	n.a.	PMID[11223086]
NPO11884	Macaranga tanarius	Species	Euphorbiaceae	Eukaryota	n.a.	leaf	n.a.	PMID[11421757]
NPO26880	Mallotus japonicus	Species	Euphorbiaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[11520216]
NPO9973	Euphorbia turczaninowii	Species	Euphorbiaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[11520228]
NPO28450	Phyllanthus emblica	Species	Phyllanthaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[11754604]
NPO23577	Wolfiporia cocos	Species	Coriolaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[11975480]
NPO13023	Euphorbia sp.	Species	Euphorbiaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[12036352]
NPO6774	Khaya senegalensis	Species	Meliaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[12193039]
NPO30634	Acer nikoense	Species	Sapindaceae	Eukaryota	n.a.	Japan	n.a.	PMID[12542351]
NPO8621	Cylindrospermopsis raciborskii	Species	Aphanizomenonaceae	Bacteria	n.a.	n.a.	n.a.	PMID[14559084]
NPO10729	Lechevalieria aerocolonigenes	Species	Pseudonocardiaceae	Bacteria	n.a.	n.a.	n.a.	PMID[15620255]
NPO20003	Phyllanthus niruri	Species	Phyllanthaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[15844943]
NPO11884	Macaranga tanarius	Species	Euphorbiaceae	Eukaryota	leaves	Krachong waterfall area, Trang Province, Thailand	2001-APR	PMID[15974621]
NPO11884	Macaranga tanarius	Species	Euphorbiaceae	Eukaryota	n.a.	leaf	n.a.	PMID[15974621]
NPO140	Coriaria japonica	Species	Coriariaceae	Eukaryota	n.a.	fruit	n.a.	PMID[16079545]
NPO8258	Camellia sinensis	Species	Theaceae	Eukaryota	Flowers	n.a.	n.a.	PMID[16180814]
NPO20003	Phyllanthus niruri	Species	Phyllanthaceae	Eukaryota	n.a.	leaf	n.a.	PMID[16394535]
NPO8258	Camellia sinensis	Species	Theaceae	Eukaryota	seeds	Shizuoka prefecture, Japan	n.a.	PMID[16499314]
NPO21387	Forsythia suspensa	Species	Oleaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[17156960]
NPO2798	Geranium thunbergii	Species	Geraniaceae	Eukaryota	n.a.	whole plant	n.a.	PMID[17225459]
NPO3453	Elaeocarpus fuscoides	Species	Elaeocarpaceae	Eukaryota	leaves	n.a.	n.a.	PMID[17451272]
NPO25715	Senna siamea	Species	Fabaceae	Eukaryota	n.a.	leaf	n.a.	PMID[17685627]
NPO26880	Mallotus japonicus	Species	Euphorbiaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[1800639]
NPO4795	Prunus armeniaca	Species	Rosaceae	Eukaryota	Fruits	Malatya Fruit Research Institute	between the first and third weeks of 2005-Jul.	PMID[18038980]
NPO8258	Camellia sinensis	Species	Theaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[18068204]
NPO20553	Zingiber officinale	Species	Zingiberaceae	Eukaryota	rhizomes	n.a.	n.a.	PMID[18177011]
NPO11884	Macaranga tanarius	Species	Euphorbiaceae	Eukaryota	n.a.	leaf	n.a.	PMID[18844422]
NPO11884	Macaranga tanarius	Species	Euphorbiaceae	Eukaryota	leaves	n.a.	n.a.	PMID[18844422]
NPO20553	Zingiber officinale	Species	Zingiberaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[19271742]
NPO28450	Phyllanthus emblica	Species	Phyllanthaceae	Eukaryota	Roots	Simao city, Yunnan Province, China	2007-MAY	PMID[19374435]
NPO23577	Wolfiporia cocos	Species	Coriolaceae	Eukaryota	epidermis of the sclerotia	n.a.	n.a.	PMID[19746919]
NPO20553	Zingiber officinale	Species	Zingiberaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[20590154]
NPO22608	Excoecaria agallocha	Species	Euphorbiaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[21190854]
NPO1103	Dioscorea japonica	Species	Dioscoreaceae	Eukaryota	rhizomes	n.a.	n.a.	PMID[21353549]
NPO8258	Camellia sinensis	Species	Theaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[21434603]
NPO13504	Lotus japonicus	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[21510636]
NPO30634	Acer nikoense	Species	Sapindaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[21550801]
NPO8258	Camellia sinensis	Species	Theaceae	Eukaryota	n.a.	flower	n.a.	PMID[21922925]
NPO8258	Camellia sinensis	Species	Theaceae	Eukaryota	flower buds	n.a.	n.a.	PMID[21925888]
NPO22608	Excoecaria agallocha	Species	Euphorbiaceae	Eukaryota	stems and twigs	Beihai, Guangxi province, China	2008-Jan	PMID[22196120]
NPO8258	Camellia sinensis	Species	Theaceae	Eukaryota	leaves	n.a.	n.a.	PMID[22377672]
NPO25715	Senna siamea	Species	Fabaceae	Eukaryota	Stems	n.a.	n.a.	PMID[23078294]
NPO6774	Khaya senegalensis	Species	Meliaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[23210623]
NPO8258	Camellia sinensis	Species	Theaceae	Eukaryota	n.a.	leaf	n.a.	PMID[23265489]
NPO26880	Mallotus japonicus	Species	Euphorbiaceae	Eukaryota	n.a.	pericarp	n.a.	PMID[2347013]
NPO25715	Senna siamea	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[23513740]
NPO8258	Camellia sinensis	Species	Theaceae	Eukaryota	Leaves	Bandung, West Java, Indonesia		PMID[23621359]
NPO3735	Erythroxylum coca	Species	Erythroxylaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[25303034]
NPO8528	Citrus junos	Species	Rutaceae	Eukaryota	n.a.	fruit	n.a.	PMID[25522543]
NPO21387	Forsythia suspensa	Species	Oleaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[26422318]
NPO23577	Wolfiporia cocos	Species	Coriolaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[27808511]
NPO21387	Forsythia suspensa	Species	Oleaceae	Eukaryota	Fruits	n.a.	n.a.	PMID[28218000]
NPO11884	Macaranga tanarius	Species	Euphorbiaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[28972755]
NPO14089	Hypericum ascyron	Species	Hypericaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[30379546]
NPO14089	Hypericum ascyron	Species	Hypericaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[31596079]
NPO26880	Mallotus japonicus	Species	Euphorbiaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[3210017]
NPO20003	Phyllanthus niruri	Species	Phyllanthaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[3379417]
NPO26880	Mallotus japonicus	Species	Euphorbiaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[3734813]
NPO26880	Mallotus japonicus	Species	Euphorbiaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[4040956]
NPO20003	Phyllanthus niruri	Species	Phyllanthaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[4087921]
NPO22608	Excoecaria agallocha	Species	Euphorbiaceae	Eukaryota	n.a.	leaf	n.a.	PMID[7623051]
NPO22608	Excoecaria agallocha	Species	Euphorbiaceae	Eukaryota	n.a.	twig	n.a.	PMID[7623051]
NPO22608	Excoecaria agallocha	Species	Euphorbiaceae	Eukaryota	n.a.	bark	n.a.	PMID[7623051]
NPO22608	Excoecaria agallocha	Species	Euphorbiaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[7623051]
NPO7381	Ircinia spinosula	Species	Irciniidae	Eukaryota	n.a.	Bay of Naples, Italy	n.a.	PMID[7714539]
NPO20553	Zingiber officinale	Species	Zingiberaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[8064299]
NPO20553	Zingiber officinale	Species	Zingiberaceae	Eukaryota	n.a.	rhizome	n.a.	PMID[8064299]
NPO23577	Wolfiporia cocos	Species	Coriolaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[8984162]
NPO20003	Phyllanthus niruri	Species	Phyllanthaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[8991954]
NPO20003	Phyllanthus niruri	Species	Phyllanthaceae	Eukaryota	n.a.	leaf	n.a.	PMID[8991954]
NPO3735	Erythroxylum coca	Species	Erythroxylaceae	Eukaryota	n.a.	leaf	n.a.	Database[Article]
NPO20553	Zingiber officinale	Species	Zingiberaceae	Eukaryota	Rhizome	n.a.	n.a.	Database[FooDB]
NPO20553	Zingiber officinale	Species	Zingiberaceae	Eukaryota	Root	n.a.	n.a.	Database[FooDB]
NPO4795	Prunus armeniaca	Species	Rosaceae	Eukaryota	Seed	n.a.	n.a.	Database[FooDB]
NPO8258	Camellia sinensis	Species	Theaceae	Eukaryota	Seed	n.a.	n.a.	Database[FooDB]
NPO8258	Camellia sinensis	Species	Theaceae	Eukaryota	Seed Oil	n.a.	n.a.	Database[FooDB]
NPO8258	Camellia sinensis	Species	Theaceae	Eukaryota		n.a.	n.a.	Database[FooDB]
NPO8258	Camellia sinensis	Species	Theaceae	Eukaryota	Shoot	n.a.	n.a.	Database[FooDB]
NPO4795	Prunus armeniaca	Species	Rosaceae	Eukaryota		n.a.	n.a.	Database[FooDB]
NPO8258	Camellia sinensis	Species	Theaceae	Eukaryota	Stem	n.a.	n.a.	Database[FooDB]
NPO20553	Zingiber officinale	Species	Zingiberaceae	Eukaryota		n.a.	n.a.	Database[FooDB]
NPO20553	Zingiber officinale	Species	Zingiberaceae	Eukaryota	n.a.	n.a.		Database[FooDB]
NPO4795	Prunus armeniaca	Species	Rosaceae	Eukaryota	Fruits	n.a.		Database[FooDB]
NPO8258	Camellia sinensis	Species	Theaceae	Eukaryota	Cotyledon	n.a.	n.a.	Database[FooDB]
NPO8258	Camellia sinensis	Species	Theaceae	Eukaryota	n.a.	n.a.		Database[FooDB]
NPO4795	Prunus armeniaca	Species	Rosaceae	Eukaryota	Fruit	n.a.	n.a.	Database[FooDB]
NPO4795	Prunus armeniaca	Species	Rosaceae	Eukaryota	Leaf	n.a.	n.a.	Database[FooDB]
NPO8258	Camellia sinensis	Species	Theaceae	Eukaryota	Leaf	n.a.	n.a.	Database[FooDB]
NPO8258	Camellia sinensis	Species	Theaceae	Eukaryota	Leaf Essent. Oil	n.a.	n.a.	Database[FooDB]
NPO20553	Zingiber officinale	Species	Zingiberaceae	Eukaryota	Plant	n.a.	n.a.	Database[FooDB]
NPO8258	Camellia sinensis	Species	Theaceae	Eukaryota	Plant	n.a.	n.a.	Database[FooDB]
NPO20553	Zingiber officinale	Species	Zingiberaceae	Eukaryota	Resin, Exudate, Sap	n.a.	n.a.	Database[FooDB]
NPO15687	Geranium wilfordii	Species	Geraniaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO8258	Camellia sinensis	Species	Theaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO12441	Cymbopogon distans	Species	Poaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO18313	Erodium stephanianum	Species	Geraniaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO21387	Forsythia suspensa	Species	Oleaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO28450	Phyllanthus emblica	Species	Phyllanthaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO22608	Excoecaria agallocha	Species	Euphorbiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO30975	Fuchsia	Genus	Onagraceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO1103	Dioscorea japonica	Species	Dioscoreaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO20553	Zingiber officinale	Species	Zingiberaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO14089	Hypericum ascyron	Species	Hypericaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO140	Coriaria japonica	Species	Coriariaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO13907	Senecio renardii	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO30488	Euphorbia sp	Species	Euphorbiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO5065	Cladonia fallax	Species	Cladoniaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO20003	Phyllanthus niruri	Species	Phyllanthaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO8528	Citrus junos	Species	Rutaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO30821	Geranium sp	Species	Geraniaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO4795	Prunus armeniaca	Species	Rosaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO5731	Euphorbia humifusa	Species	Euphorbiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO30634	Acer nikoense	Species	Sapindaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO25774	Virola multinervia	Species	Myristicaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO26880	Mallotus japonicus	Species	Euphorbiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO3735	Erythroxylum coca	Species	Erythroxylaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO11884	Macaranga tanarius	Species	Euphorbiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO20003	Phyllanthus niruri	Species	Phyllanthaceae	Eukaryota	n.a.	n.a.	n.a.	Database[MetaboLights]
NPO20553	Zingiber officinale	Species	Zingiberaceae	Eukaryota	n.a.	n.a.		Database[Phenol-Explorer]
NPO4795	Prunus armeniaca	Species	Rosaceae	Eukaryota	Fruits	n.a.		Database[Phenol-Explorer]
NPO13907	Senecio renardii	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO9734	Vincetoxicum hirundinaria	Species	Apocynaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO22608	Excoecaria agallocha	Species	Euphorbiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO8258	Camellia sinensis	Species	Theaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO5731	Euphorbia humifusa	Species	Euphorbiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO18645	Geranium sp.	Species	Geraniaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO1103	Dioscorea japonica	Species	Dioscoreaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO1209	Swartzia madagascariensis	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO11884	Macaranga tanarius	Species	Euphorbiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO5065	Cladonia fallax	Species	Cladoniaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO3735	Erythroxylum coca	Species	Erythroxylaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO8543	Meconopsis horridula	Species	Papaveraceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO20003	Phyllanthus niruri	Species	Phyllanthaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO26880	Mallotus japonicus	Species	Euphorbiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO13023	Euphorbia sp.	Species	Euphorbiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO20553	Zingiber officinale	Species	Zingiberaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO13983	Acer maximowiczianum	Species	Sapindaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO140	Coriaria japonica	Species	Coriariaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO14089	Hypericum ascyron	Species	Hypericaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO18313	Erodium stephanianum	Species	Geraniaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO10813	Fuchsia sp.	Species	Onagraceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO18030	Herba acalyphae	n.a.	n.a.	n.a.	n.a.	n.a.	n.a.	Database[TCMID]
NPO25774	Virola multinervia	Species	Myristicaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO15687	Geranium wilfordii	Species	Geraniaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO28450	Phyllanthus emblica	Species	Phyllanthaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO8528	Citrus junos	Species	Rutaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO4795	Prunus armeniaca	Species	Rosaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO12441	Cymbopogon distans	Species	Poaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO3199	Balanophora involucrata	Species	Balanophoraceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO21387	Forsythia suspensa	Species	Oleaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO9207	Styrax ferrugineus	Species	Styracaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO23577	Wolfiporia cocos	Species	Coriolaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO25715	Senna siamea	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO4795	Prunus armeniaca	Species	Rosaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO12441	Cymbopogon distans	Species	Poaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO140	Coriaria japonica	Species	Coriariaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO18313	Erodium stephanianum	Species	Geraniaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO28450	Phyllanthus emblica	Species	Phyllanthaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO11884	Macaranga tanarius	Species	Euphorbiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO8258	Camellia sinensis	Species	Theaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO14089	Hypericum ascyron	Species	Hypericaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO20553	Zingiber officinale	Species	Zingiberaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO16698	Geranium carolinianum	Species	Geraniaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO22608	Excoecaria agallocha	Species	Euphorbiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO1103	Dioscorea japonica	Species	Dioscoreaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO2798	Geranium thunbergii	Species	Geraniaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO15687	Geranium wilfordii	Species	Geraniaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO4795	Prunus armeniaca	Species	Rosaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO23577	Wolfiporia cocos	Species	Coriolaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO28450	Phyllanthus emblica	Species	Phyllanthaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO18313	Erodium stephanianum	Species	Geraniaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO20553	Zingiber officinale	Species	Zingiberaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO5731	Euphorbia humifusa	Species	Euphorbiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO16698	Geranium carolinianum	Species	Geraniaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO21387	Forsythia suspensa	Species	Oleaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO12910	Ixeris stolonifera	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO8528	Citrus junos	Species	Rutaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO19172	Vandopsis gigantea	Species	Orchidaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO10389	Larix cajanderi	Species	Pinaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO8621	Cylindrospermopsis raciborskii	Species	Aphanizomenonaceae	Bacteria	n.a.	n.a.	n.a.	Database[UNPD]
NPO3924	Penicillium alutaceum	Species	Aspergillaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO140	Coriaria japonica	Species	Coriariaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO8437	Encyothalia cliftonii	Species	Sporochnaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO10729	Lechevalieria aerocolonigenes	Species	Pseudonocardiaceae	Bacteria	n.a.	n.a.	n.a.	Database[UNPD]
NPO10865	Sextonia rubra	Species	Lauraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO8543	Meconopsis horridula	Species	Papaveraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO7013	Dicoma capensis	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO22608	Excoecaria agallocha	Species	Euphorbiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO1209	Swartzia madagascariensis	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO896	Streptomyces kanamyceticus	Species	Streptomycetaceae	Bacteria	n.a.	n.a.	n.a.	Database[UNPD]
NPO550	Callicarpa maingayi	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO23577	Wolfiporia cocos	Species	Coriolaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO14289	Pieris napi	Species	Pieridae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO28450	Phyllanthus emblica	Species	Phyllanthaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO5301	Haplophyllum ferganicum	Species	Rutaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO9081	Lecidea aglaeotera	Species	Lecideaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO11882	Cedrus libani	Species	Pinaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO21498	Coccus ilicis	Species	Coccidae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO15448	Chrysothamnus parryi	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO13504	Lotus japonicus	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO12330	Pseudophryne coriacea	Species	Myobatrachidae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO19369	Bacillus thuringiensis	Species	Bacillaceae	Bacteria	n.a.	n.a.	n.a.	Database[UNPD]
NPO9734	Vincetoxicum hirundinaria	Species	Apocynaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO3458	Lupinus verbasciformis	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO9669	Dictyopteris acrostichoides	Species	Dictyotaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO16698	Geranium carolinianum	Species	Geraniaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO10012	Triaenophora rupestris	Species	Orobanchaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO6707	Cosmopterix victor	Species	Cosmopterigidae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO6179	Aframomum amaniense	Species	Zingiberaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO14615	Streptomyces paulus	Species	Streptomycetaceae	Bacteria	n.a.	n.a.	n.a.	Database[UNPD]
NPO14200	Aristolochia zollingeriana	Species	Aristolochiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO8909	Pteris radiata	Species	Pteridaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO25715	Senna siamea	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO8773	Sonchus ortunoi	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO762	Digitalis isabelliana	Species	Plantaginaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO12234	Khaya ivorensis	Species	Meliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO2130	Ehretia dicksonii	Species	Ehretiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO9973	Euphorbia turczaninowii	Species	Euphorbiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO7169	Nama hispidum	Species	Namaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO2798	Geranium thunbergii	Species	Geraniaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO7381	Ircinia spinosula	Species	Irciniidae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO13701	Melaleuca rhaphiophylla	Species	Myrtaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO12585	Craspidospermum verticillatum	Species	Apocynaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO26170	Haliclona mucosa	Species	Chalinidae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO7752	Beilschmiedia anacardioides	Species	Lauraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO2174	Polysiphonia elongata	Species	Rhodomelaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO4073	Geranium sylvaticum	Species	Geraniaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO20003	Phyllanthus niruri	Species	Phyllanthaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO5065	Cladonia fallax	Species	Cladoniaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO3199	Balanophora involucrata	Species	Balanophoraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO12414	Penicillium paxilli	Species	Aspergillaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO6774	Khaya senegalensis	Species	Meliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO14504	Alectoria divergens	Species	Parmeliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO13983	Acer maximowiczianum	Species	Sapindaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO15132	Cypholophus friesianus	Species	Urticaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO12061	Justicia paniculata	Species	Acanthaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO8258	Camellia sinensis	Species	Theaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO25774	Virola multinervia	Species	Myristicaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO5541	Crotalaria aegyptiaca	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO6039	Aglaia laxiflora	Species	Meliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO3119	Cephalaria uralensis	Species	Caprifoliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO8223	Gnaphalium polycaulon	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO13076	Cephalaria grossheimii	Species	Caprifoliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO3280	Penicillium crustaceum	Species	Aspergillaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO3453	Elaeocarpus fuscoides	Species	Elaeocarpaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO5731	Euphorbia humifusa	Species	Euphorbiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO477	Lepraria xanthina	Species	Stereocaulaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO12069	Isaria felina	Species	Cordycipitaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO5344	Calodendrum capense	Species	Rutaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO14089	Hypericum ascyron	Species	Hypericaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO3735	Erythroxylum coca	Species	Erythroxylaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO4795	Prunus armeniaca	Species	Rosaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO7625	Scopolia hladnikiana	Species	Solanaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO18313	Erodium stephanianum	Species	Geraniaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO11884	Macaranga tanarius	Species	Euphorbiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO305	Vitex pinnata	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO6330	Croton caudatus	Species	Euphorbiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO1103	Dioscorea japonica	Species	Dioscoreaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO2723	Artemisia carvifolia	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO5508	Stevia purpurea	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO7087	Oxera splendida	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO1661	Bartramia pomiformis	Species	Bartramiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO18178	Chelonaplysilla erecta	Species	Darwinellidae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO26880	Mallotus japonicus	Species	Euphorbiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO12754	Cerinthe minor	Species	Boraginaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO21387	Forsythia suspensa	Species	Oleaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO15164	Jacobaea adonidifolia	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO13907	Senecio renardii	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO9207	Styrax ferrugineus	Species	Styracaceae	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	NP ID	Organism Material Preparation	Organism Part	NP Quantity (Standard)	NP Quantity (Minimum)	NP Quantity (Maximum)	Quantity Unit	Reference

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

Biological Activity

Activity Type	# Activity
EC50	1
ED50	5
IC50	4
Others	30

Activity Type	# Activity
Cell Line	10
Individual Protein	2
NON-MOLECULAR	1
Organism	4
Others	18
Tissue	5

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT1166	Individual Protein	Angiotensin-converting enzyme	Homo sapiens	IC50	=	400000.0	nM	PMID[486857]
NPT326	Individual Protein	Squalene monooxygenase	Rattus norvegicus	IC50	=	4100.0	nM	PMID[486858]
NPT672	Cell Line	TE-671	Homo sapiens	ED50	>	10.0	ug ml-1	PMID[486859]
NPT180	Cell Line	HCT-8	Homo sapiens	ED50	>	10.0	ug ml-1	PMID[486859]
NPT81	Cell Line	A549	Homo sapiens	ED50	>	10.0	ug ml-1	PMID[486859]
NPT91	Cell Line	KB	Homo sapiens	ED50	>	10.0	ug ml-1	PMID[486859]
NPT2454	Cell Line	RD	Homo sapiens	CC50	=	200.0	ug.mL-1	PMID[486863]
NPT81	Cell Line	A549	Homo sapiens	Survival	>	90.0	%	PMID[486866]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	ED50	=	0.35	ug ml-1	PMID[486859]
NPT2	Others	Unspecified		Activity	=	93.0	%	PMID[486860]
NPT2	Others	Unspecified		Activity	=	103.0	%	PMID[486860]
NPT2	Others	Unspecified		Activity	=	6.0	%	PMID[486860]
NPT2	Others	Unspecified		Activity	=	12.0	%	PMID[486860]
NPT2	Others	Unspecified		Activity	=	39.0	%	PMID[486860]
NPT2	Others	Unspecified		Activity	=	89.0	%	PMID[486860]
NPT2	Others	Unspecified		Activity	=	62.0	%	PMID[486860]
NPT2	Others	Unspecified		Activity	=	15.0	%	PMID[486860]
NPT2	Others	Unspecified		Activity	=	2265.0	%	PMID[486860]
NPT2	Others	Unspecified		Activity	=	10733.0	%	PMID[486860]
NPT2	Others	Unspecified		Activity	=	11148.0	%	PMID[486860]
NPT2	Others	Unspecified		Activity	=	11805.0	%	PMID[486860]
NPT614	Tissue	Plasma	Rattus norvegicus	Cp	=	0.45	uM	PMID[486861]
NPT2	Others	Unspecified		Ratio CC50/EC50	=	1.9	n.a.	PMID[486862]
NPT27	Others	Unspecified		CC50	=	63400.0	nM	PMID[486862]
NPT191	Organism	Hepatitis C virus	Hepatitis C virus	EC50	=	33190.0	nM	PMID[486862]
NPT2	Others	Unspecified		IC50	=	8910.0	nM	PMID[486862]
NPT3041	Organism	Human enterovirus 71	Human enterovirus 71	IC50	=	10.0	ug.mL-1	PMID[486863]
NPT2	Others	Unspecified		Ratio CC50/IC50	=	20.0	n.a.	PMID[486863]
NPT3041	Organism	Human enterovirus 71	Human enterovirus 71	Activity	=	35.0	%	PMID[486863]
NPT3041	Organism	Human enterovirus 71	Human enterovirus 71	Activity	=	40.0	%	PMID[486863]
NPT4701	Tissue	Bone	Rattus norvegicus	Inhibition	=	3.05	%	PMID[486864]
NPT4701	Tissue	Bone	Rattus norvegicus	Inhibition	=	9.31	%	PMID[486864]
NPT4701	Tissue	Bone	Rattus norvegicus	Inhibition	=	24.25	%	PMID[486864]
NPT4701	Tissue	Bone	Rattus norvegicus	Inhibition	=	46.0	%	PMID[486864]

☑ Note for Activity Records:
☉ The quantitative biological activities were primarily integrated from ChEMBL (Version-30) database and were also directly collected from PubMed literature. PubMed PMID was provided as the reference link for each activity record.

Chemically structural similarity: I. Similar Active Natural Products in NPASS

Top-200 similar NPs were calculated against the active-NP-set (includes 4,3285 NPs with experimentally-derived bioactivity available in NPASS)

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules. Tc lies between [0, 1] where '1' indicates the highest similarity. What is Tanimoto coefficient

● The left chart: Distribution of similarity level between NPC201814 and all remaining natural products in the NPASS database.
● The right table: Most similar natural products (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	461
0.1-0.2	1916
0.2-0.3	4146
0.3-0.4	9067
0.4-0.5	8891
0.5-0.6	4757
0.6-0.7	6090
0.7-0.8	5850
0.8-0.85	937
0.85-0.9	500
0.9-0.95	79
0.95-1	3

Similarity Score	Similarity Level	Natural Product ID
0.9718	High Similarity	NPC3474
0.9489	High Similarity	NPC119094
0.9489	High Similarity	NPC173872
0.9429	High Similarity	NPC231254
0.9379	High Similarity	NPC290289
0.9379	High Similarity	NPC240200
0.9379	High Similarity	NPC158214
0.9379	High Similarity	NPC7839
0.9379	High Similarity	NPC223534
0.9379	High Similarity	NPC142291
0.9375	High Similarity	NPC261623
0.9375	High Similarity	NPC111490
0.9368	High Similarity	NPC80956
0.9326	High Similarity	NPC160543
0.9326	High Similarity	NPC187632
0.9326	High Similarity	NPC472724
0.9326	High Similarity	NPC93065
0.9326	High Similarity	NPC472720
0.9326	High Similarity	NPC469652
0.9326	High Similarity	NPC472721
0.9326	High Similarity	NPC31208
0.9322	High Similarity	NPC65489
0.9322	High Similarity	NPC260521
0.9322	High Similarity	NPC469649
0.9314	High Similarity	NPC170203
0.9282	High Similarity	NPC189312
0.9274	High Similarity	NPC471091
0.9274	High Similarity	NPC264302
0.9274	High Similarity	NPC40078
0.9274	High Similarity	NPC97924
0.927	High Similarity	NPC477083
0.927	High Similarity	NPC477081
0.9266	High Similarity	NPC469650
0.9261	High Similarity	NPC135831
0.9261	High Similarity	NPC97119
0.9261	High Similarity	NPC297503
0.9253	High Similarity	NPC472723
0.9253	High Similarity	NPC297574
0.9205	High Similarity	NPC8940
0.9157	High Similarity	NPC474093
0.9157	High Similarity	NPC104910
0.9153	High Similarity	NPC129533
0.9153	High Similarity	NPC470718
0.9153	High Similarity	NPC123259
0.9106	High Similarity	NPC30011
0.9106	High Similarity	NPC97817
0.9106	High Similarity	NPC475179
0.9106	High Similarity	NPC72554
0.9101	High Similarity	NPC21359
0.9101	High Similarity	NPC470717
0.9101	High Similarity	NPC470713
0.9101	High Similarity	NPC25946
0.9101	High Similarity	NPC470720
0.9101	High Similarity	NPC460984
0.9091	High Similarity	NPC293626
0.9091	High Similarity	NPC267680
0.9091	High Similarity	NPC113836
0.9091	High Similarity	NPC196127
0.9091	High Similarity	NPC37668
0.9091	High Similarity	NPC253521
0.9091	High Similarity	NPC217387
0.9091	High Similarity	NPC258044
0.9066	High Similarity	NPC477082
0.9056	High Similarity	NPC269046
0.905	High Similarity	NPC295625
0.905	High Similarity	NPC473554
0.905	High Similarity	NPC470719
0.905	High Similarity	NPC112380
0.9045	High Similarity	NPC241781
0.9045	High Similarity	NPC162394
0.9045	High Similarity	NPC156785
0.9045	High Similarity	NPC132111
0.9034	High Similarity	NPC144097
0.9034	High Similarity	NPC61904
0.9029	High Similarity	NPC473550
0.9027	High Similarity	NPC470450
0.9017	High Similarity	NPC43918
0.9017	High Similarity	NPC311389
0.9017	High Similarity	NPC261411
0.9017	High Similarity	NPC470271
0.9017	High Similarity	NPC190204
0.9	High Similarity	NPC179947
0.9	High Similarity	NPC237202
0.9	High Similarity	NPC269625
0.8994	High Similarity	NPC49690
0.8994	High Similarity	NPC249560
0.8994	High Similarity	NPC275977
0.8994	High Similarity	NPC223860
0.8994	High Similarity	NPC470416
0.8983	High Similarity	NPC476622
0.8983	High Similarity	NPC217520
0.8983	High Similarity	NPC139571
0.8983	High Similarity	NPC477895
0.8983	High Similarity	NPC476621
0.8983	High Similarity	NPC476623
0.8983	High Similarity	NPC476620
0.8983	High Similarity	NPC476618
0.8983	High Similarity	NPC35167
0.8983	High Similarity	NPC476619
0.8977	High Similarity	NPC253685
0.8977	High Similarity	NPC81042
0.8977	High Similarity	NPC214621
0.8977	High Similarity	NPC223426
0.8977	High Similarity	NPC34267
0.8973	High Similarity	NPC174140
0.8971	High Similarity	NPC47140
0.8971	High Similarity	NPC67134
0.8962	High Similarity	NPC476358
0.896	High Similarity	NPC175793
0.895	High Similarity	NPC205721
0.895	High Similarity	NPC473618
0.8944	High Similarity	NPC33083
0.8939	High Similarity	NPC36138
0.8933	High Similarity	NPC472725
0.8933	High Similarity	NPC472726
0.8933	High Similarity	NPC471030
0.8933	High Similarity	NPC198902
0.8927	High Similarity	NPC473862
0.8927	High Similarity	NPC268533
0.892	High Similarity	NPC175230
0.892	High Similarity	NPC166674
0.892	High Similarity	NPC88560
0.892	High Similarity	NPC46640
0.892	High Similarity	NPC172033
0.892	High Similarity	NPC34436
0.892	High Similarity	NPC263119
0.892	High Similarity	NPC219600
0.8914	High Similarity	NPC47521
0.8914	High Similarity	NPC470272
0.8914	High Similarity	NPC149011
0.8914	High Similarity	NPC204937
0.8914	High Similarity	NPC181778
0.8908	High Similarity	NPC473818
0.8895	High Similarity	NPC105591
0.8895	High Similarity	NPC64755
0.8895	High Similarity	NPC475360
0.8889	High Similarity	NPC318119
0.8889	High Similarity	NPC470455
0.8889	High Similarity	NPC470451
0.8883	High Similarity	NPC208797
0.8883	High Similarity	NPC53680
0.8883	High Similarity	NPC469371
0.8876	High Similarity	NPC173837
0.8876	High Similarity	NPC472387
0.8876	High Similarity	NPC267549
0.8864	High Similarity	NPC26230
0.8864	High Similarity	NPC100251
0.8864	High Similarity	NPC476370
0.8864	High Similarity	NPC65333
0.8864	High Similarity	NPC60735
0.8857	High Similarity	NPC216403
0.8857	High Similarity	NPC138927
0.8857	High Similarity	NPC41494
0.8857	High Similarity	NPC149300
0.8857	High Similarity	NPC186100
0.8846	High Similarity	NPC41845
0.884	High Similarity	NPC221140
0.884	High Similarity	NPC229817
0.884	High Similarity	NPC475352
0.884	High Similarity	NPC475220
0.884	High Similarity	NPC473686
0.8833	High Similarity	NPC321916
0.8833	High Similarity	NPC470447
0.8833	High Similarity	NPC470446
0.8833	High Similarity	NPC470445
0.8833	High Similarity	NPC470449
0.882	High Similarity	NPC471669
0.882	High Similarity	NPC472991
0.882	High Similarity	NPC472380
0.882	High Similarity	NPC472992
0.882	High Similarity	NPC67629
0.882	High Similarity	NPC79736
0.882	High Similarity	NPC296018
0.882	High Similarity	NPC472384
0.882	High Similarity	NPC89127
0.882	High Similarity	NPC472382
0.882	High Similarity	NPC219043
0.882	High Similarity	NPC8573
0.882	High Similarity	NPC154741
0.8814	High Similarity	NPC4390
0.8814	High Similarity	NPC472993
0.8814	High Similarity	NPC98583
0.8814	High Similarity	NPC476374
0.8807	High Similarity	NPC476365
0.8807	High Similarity	NPC156869
0.8807	High Similarity	NPC254855
0.8807	High Similarity	NPC136042
0.8807	High Similarity	NPC29958
0.8807	High Similarity	NPC155763
0.8807	High Similarity	NPC285197
0.8807	High Similarity	NPC255157
0.8807	High Similarity	NPC67326
0.8807	High Similarity	NPC259896
0.8807	High Similarity	NPC235260
0.8807	High Similarity	NPC20505
0.88	High Similarity	NPC160156
0.88	High Similarity	NPC275454
0.88	High Similarity	NPC92565
0.88	High Similarity	NPC31034
0.88	High Similarity	NPC45400

Chemically structural similarity: II. Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC201814 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	394
0.1-0.2	1022
0.2-0.3	2101
0.3-0.4	2658
0.4-0.5	1795
0.5-0.6	790
0.6-0.7	264
0.7-0.8	106
0.8-0.85	13
0.85-0.9	7
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.8971	High Similarity	NPD7993	Clinical (unspecified phase)
0.8764	High Similarity	NPD4338	Clinical (unspecified phase)
0.8764	High Similarity	NPD7808	Phase 3
0.8757	High Similarity	NPD6797	Phase 2
0.8708	High Similarity	NPD7251	Discontinued
0.8605	High Similarity	NPD4868	Clinical (unspecified phase)
0.8596	High Similarity	NPD7472	Approved
0.8596	High Similarity	NPD7074	Phase 3
0.858	High Similarity	NPD6166	Phase 2
0.858	High Similarity	NPD6168	Clinical (unspecified phase)
0.858	High Similarity	NPD6167	Clinical (unspecified phase)
0.8539	High Similarity	NPD7054	Approved
0.8508	High Similarity	NPD8313	Approved
0.8508	High Similarity	NPD8312	Approved
0.8483	Intermediate Similarity	NPD3818	Discontinued
0.8382	Intermediate Similarity	NPD1465	Phase 2
0.8378	Intermediate Similarity	NPD8397	Clinical (unspecified phase)
0.8333	Intermediate Similarity	NPD7804	Clinical (unspecified phase)
0.8289	Intermediate Similarity	NPD7879	Clinical (unspecified phase)
0.8239	Intermediate Similarity	NPD4381	Clinical (unspecified phase)
0.8202	Intermediate Similarity	NPD6959	Discontinued
0.8177	Intermediate Similarity	NPD7228	Approved
0.8177	Intermediate Similarity	NPD3751	Discontinued
0.8132	Intermediate Similarity	NPD5844	Phase 1
0.8125	Intermediate Similarity	NPD3817	Phase 2
0.8122	Intermediate Similarity	NPD7473	Discontinued
0.8122	Intermediate Similarity	NPD8151	Discontinued
0.8114	Intermediate Similarity	NPD1934	Approved
0.8111	Intermediate Similarity	NPD7184	Clinical (unspecified phase)
0.8079	Intermediate Similarity	NPD3882	Suspended
0.8056	Intermediate Similarity	NPD6232	Discontinued
0.8056	Intermediate Similarity	NPD3787	Discontinued
0.8034	Intermediate Similarity	NPD7075	Discontinued
0.8021	Intermediate Similarity	NPD8055	Clinical (unspecified phase)
0.7989	Intermediate Similarity	NPD6234	Discontinued
0.7967	Intermediate Similarity	NPD7852	Clinical (unspecified phase)
0.7966	Intermediate Similarity	NPD2393	Clinical (unspecified phase)
0.7966	Intermediate Similarity	NPD8455	Phase 2
0.7903	Intermediate Similarity	NPD6559	Discontinued
0.7901	Intermediate Similarity	NPD7199	Phase 2
0.7865	Intermediate Similarity	NPD7819	Suspended
0.7865	Intermediate Similarity	NPD7096	Clinical (unspecified phase)
0.7865	Intermediate Similarity	NPD2801	Approved
0.7845	Intermediate Similarity	NPD5494	Approved
0.7833	Intermediate Similarity	NPD3749	Approved
0.7821	Intermediate Similarity	NPD5402	Approved
0.7809	Intermediate Similarity	NPD37	Approved
0.7807	Intermediate Similarity	NPD7240	Approved
0.7778	Intermediate Similarity	NPD7435	Discontinued
0.7778	Intermediate Similarity	NPD4966	Approved
0.7778	Intermediate Similarity	NPD4967	Phase 2
0.7778	Intermediate Similarity	NPD4965	Approved
0.7771	Intermediate Similarity	NPD1512	Approved
0.7727	Intermediate Similarity	NPD6980	Clinical (unspecified phase)
0.7722	Intermediate Similarity	NPD8443	Clinical (unspecified phase)
0.7713	Intermediate Similarity	NPD7685	Pre-registration
0.7709	Intermediate Similarity	NPD6801	Discontinued
0.7697	Intermediate Similarity	NPD4380	Phase 2
0.768	Intermediate Similarity	NPD7768	Phase 2
0.7657	Intermediate Similarity	NPD6799	Approved
0.7657	Intermediate Similarity	NPD1511	Approved
0.7654	Intermediate Similarity	NPD7411	Suspended
0.765	Intermediate Similarity	NPD8320	Phase 1
0.765	Intermediate Similarity	NPD8319	Approved
0.7635	Intermediate Similarity	NPD7875	Clinical (unspecified phase)
0.7635	Intermediate Similarity	NPD7874	Approved
0.7627	Intermediate Similarity	NPD5403	Approved
0.7626	Intermediate Similarity	NPD6780	Approved
0.7626	Intermediate Similarity	NPD6779	Approved
0.7626	Intermediate Similarity	NPD6776	Approved
0.7626	Intermediate Similarity	NPD6782	Approved
0.7626	Intermediate Similarity	NPD6781	Approved
0.7626	Intermediate Similarity	NPD6777	Approved
0.7626	Intermediate Similarity	NPD6778	Approved
0.76	Intermediate Similarity	NPD7698	Approved
0.76	Intermediate Similarity	NPD7697	Approved
0.76	Intermediate Similarity	NPD7696	Phase 3
0.7598	Intermediate Similarity	NPD7782	Clinical (unspecified phase)
0.7598	Intermediate Similarity	NPD6599	Discontinued
0.7598	Intermediate Similarity	NPD7783	Phase 2
0.7586	Intermediate Similarity	NPD3750	Approved
0.7584	Intermediate Similarity	NPD1653	Approved
0.7562	Intermediate Similarity	NPD7871	Phase 2
0.7562	Intermediate Similarity	NPD7870	Phase 2
0.7537	Intermediate Similarity	NPD7701	Phase 2
0.7514	Intermediate Similarity	NPD5401	Approved
0.7513	Intermediate Similarity	NPD8150	Discontinued
0.7471	Intermediate Similarity	NPD1549	Phase 2
0.7453	Intermediate Similarity	NPD5619	Clinical (unspecified phase)
0.7443	Intermediate Similarity	NPD6190	Approved
0.7437	Intermediate Similarity	NPD7700	Phase 2
0.7437	Intermediate Similarity	NPD7699	Phase 2
0.7433	Intermediate Similarity	NPD3926	Phase 2
0.7427	Intermediate Similarity	NPD7801	Approved
0.7426	Intermediate Similarity	NPD7680	Approved
0.7423	Intermediate Similarity	NPD8434	Phase 2
0.7416	Intermediate Similarity	NPD4378	Clinical (unspecified phase)
0.7414	Intermediate Similarity	NPD1550	Clinical (unspecified phase)
0.7414	Intermediate Similarity	NPD1552	Clinical (unspecified phase)
0.7405	Intermediate Similarity	NPD919	Approved
0.74	Intermediate Similarity	NPD7237	Clinical (unspecified phase)
0.7374	Intermediate Similarity	NPD6534	Approved
0.7374	Intermediate Similarity	NPD6535	Approved
0.7371	Intermediate Similarity	NPD970	Clinical (unspecified phase)
0.736	Intermediate Similarity	NPD6143	Clinical (unspecified phase)
0.7358	Intermediate Similarity	NPD8155	Clinical (unspecified phase)
0.7318	Intermediate Similarity	NPD7410	Clinical (unspecified phase)
0.7299	Intermediate Similarity	NPD3748	Approved
0.7263	Intermediate Similarity	NPD7390	Discontinued
0.7253	Intermediate Similarity	NPD7458	Discontinued
0.7253	Intermediate Similarity	NPD5808	Clinical (unspecified phase)
0.7234	Intermediate Similarity	NPD1247	Approved
0.7225	Intermediate Similarity	NPD230	Phase 1
0.7222	Intermediate Similarity	NPD2533	Approved
0.7222	Intermediate Similarity	NPD2534	Approved
0.7222	Intermediate Similarity	NPD2532	Approved
0.7222	Intermediate Similarity	NPD7004	Clinical (unspecified phase)
0.7222	Intermediate Similarity	NPD7422	Clinical (unspecified phase)
0.7216	Intermediate Similarity	NPD7266	Discontinued
0.7214	Intermediate Similarity	NPD8090	Clinical (unspecified phase)
0.7206	Intermediate Similarity	NPD6823	Phase 2
0.72	Intermediate Similarity	NPD1510	Phase 2
0.7159	Intermediate Similarity	NPD2796	Approved
0.7158	Intermediate Similarity	NPD3226	Approved
0.7135	Intermediate Similarity	NPD7421	Clinical (unspecified phase)
0.7102	Intermediate Similarity	NPD651	Clinical (unspecified phase)
0.7095	Intermediate Similarity	NPD4628	Phase 3
0.7069	Intermediate Similarity	NPD1612	Clinical (unspecified phase)
0.7069	Intermediate Similarity	NPD943	Approved
0.7069	Intermediate Similarity	NPD1613	Approved
0.7056	Intermediate Similarity	NPD7090	Clinical (unspecified phase)
0.7053	Intermediate Similarity	NPD8127	Discontinued
0.7039	Intermediate Similarity	NPD6674	Discontinued
0.7029	Intermediate Similarity	NPD1933	Approved
0.7024	Intermediate Similarity	NPD7501	Clinical (unspecified phase)
0.7016	Intermediate Similarity	NPD7229	Phase 3
0.7	Intermediate Similarity	NPD6398	Clinical (unspecified phase)
0.7	Intermediate Similarity	NPD8166	Discontinued
0.7	Intermediate Similarity	NPD1878	Clinical (unspecified phase)
0.7	Intermediate Similarity	NPD4287	Approved
0.698	Remote Similarity	NPD6213	Phase 3
0.698	Remote Similarity	NPD6214	Clinical (unspecified phase)
0.698	Remote Similarity	NPD6212	Phase 3
0.6977	Remote Similarity	NPD1530	Clinical (unspecified phase)
0.6971	Remote Similarity	NPD1240	Approved
0.6966	Remote Similarity	NPD1551	Phase 2
0.6966	Remote Similarity	NPD5408	Approved
0.6966	Remote Similarity	NPD5404	Approved
0.6966	Remote Similarity	NPD5406	Approved
0.6966	Remote Similarity	NPD5405	Approved
0.6959	Remote Similarity	NPD7907	Approved
0.6954	Remote Similarity	NPD6798	Discontinued
0.6938	Remote Similarity	NPD7211	Clinical (unspecified phase)
0.6936	Remote Similarity	NPD1529	Clinical (unspecified phase)
0.6932	Remote Similarity	NPD447	Suspended
0.6927	Remote Similarity	NPD2346	Discontinued
0.6906	Remote Similarity	NPD7003	Approved
0.6905	Remote Similarity	NPD7584	Approved
0.6893	Remote Similarity	NPD1607	Approved
0.6878	Remote Similarity	NPD5353	Approved
0.6875	Remote Similarity	NPD4060	Phase 1
0.6872	Remote Similarity	NPD6100	Approved
0.6872	Remote Similarity	NPD2935	Discontinued
0.6872	Remote Similarity	NPD6099	Approved
0.6872	Remote Similarity	NPD7177	Discontinued
0.6869	Remote Similarity	NPD7549	Discontinued
0.6866	Remote Similarity	NPD4111	Phase 1
0.6866	Remote Similarity	NPD4665	Approved
0.6865	Remote Similarity	NPD920	Approved
0.6857	Remote Similarity	NPD6859	Clinical (unspecified phase)
0.6853	Remote Similarity	NPD5953	Discontinued
0.6851	Remote Similarity	NPD2800	Approved
0.6848	Remote Similarity	NPD642	Clinical (unspecified phase)
0.6839	Remote Similarity	NPD5710	Approved
0.6839	Remote Similarity	NPD5711	Approved
0.6839	Remote Similarity	NPD4908	Phase 1
0.6837	Remote Similarity	NPD7930	Approved
0.6836	Remote Similarity	NPD6355	Discontinued
0.6818	Remote Similarity	NPD6233	Phase 2
0.6816	Remote Similarity	NPD1509	Clinical (unspecified phase)
0.6816	Remote Similarity	NPD2799	Discontinued
0.6811	Remote Similarity	NPD6273	Approved
0.6804	Remote Similarity	NPD5242	Approved
0.68	Remote Similarity	NPD3027	Phase 3
0.6794	Remote Similarity	NPD5006	Approved
0.6794	Remote Similarity	NPD5005	Approved
0.6792	Remote Similarity	NPD7585	Approved
0.6789	Remote Similarity	NPD4288	Approved
0.6786	Remote Similarity	NPD7799	Discontinued
0.6771	Remote Similarity	NPD5537	Clinical (unspecified phase)
0.6769	Remote Similarity	NPD7784	Clinical (unspecified phase)
0.6762	Remote Similarity	NPD4002	Approved
0.6762	Remote Similarity	NPD4004	Approved
0.6761	Remote Similarity	NPD3764	Approved
0.6761	Remote Similarity	NPD4907	Clinical (unspecified phase)
0.676	Remote Similarity	NPD7097	Phase 1
0.6758	Remote Similarity	NPD1243	Approved
0.6751	Remote Similarity	NPD7286	Phase 2
0.6748	Remote Similarity	NPD7667	Clinical (unspecified phase)
0.6746	Remote Similarity	NPD2494	Approved

Bioactivity similarity: Similar Natural Products in NPASS

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