NPASS Compound

Structure

Physi-Chem Properties

Molecular Weight:	256.07
Volume:	259.033
LogP:	2.533
LogD:	2.458
LogS:	-4.088
# Rotatable Bonds:	1
TPSA:	66.76
# H-Bond Aceptor:	4
# H-Bond Donor:	2
# Rings:	3
# Heavy Atoms:	4

MedChem Properties

QED Drug-Likeness Score:	0.823
Synthetic Accessibility Score:	2.657
Fsp3:	0.133
Lipinski Rule-of-5:	Accepted
Pfizer Rule:	Accepted
GSK Rule:	Accepted
BMS Rule:	1
Golden Triangle Rule:	Accepted
Chelating Alert:	0
PAINS Alert:	0

ADMET Properties (ADMETlab2.0)

ADMET: Absorption

Caco-2 Permeability:	-4.6
MDCK Permeability:	1.5687604900449514e-05
Pgp-inhibitor:	0.009
Pgp-substrate:	0.009
Human Intestinal Absorption (HIA):	0.006
20% Bioavailability (F20%):	0.023
30% Bioavailability (F30%):	0.988

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.076
Plasma Protein Binding (PPB):	86.41575622558594%
Volume Distribution (VD):	0.447
Pgp-substrate:	9.151365280151367%

ADMET: Metabolism

CYP1A2-inhibitor:	0.867
CYP1A2-substrate:	0.253
CYP2C19-inhibitor:	0.922
CYP2C19-substrate:	0.064
CYP2C9-inhibitor:	0.791
CYP2C9-substrate:	0.956
CYP2D6-inhibitor:	0.795
CYP2D6-substrate:	0.885
CYP3A4-inhibitor:	0.772
CYP3A4-substrate:	0.219

ADMET: Excretion

Clearance (CL):	18.416
Half-life (T1/2):	0.809

ADMET: Toxicity

hERG Blockers:	0.028
Human Hepatotoxicity (H-HT):	0.286
Drug-inuced Liver Injury (DILI):	0.895
AMES Toxicity:	0.366
Rat Oral Acute Toxicity:	0.437
Maximum Recommended Daily Dose:	0.132
Skin Sensitization:	0.632
Carcinogencity:	0.798
Eye Corrosion:	0.074
Eye Irritation:	0.948
Respiratory Toxicity:	0.48

Download Data

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

Natural Product: NPC147686

Natural Product ID:	NPC147686
*Common Name:**	Liquirtigenin
IUPAC Name:	(2S)-7-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one
Synonyms:	(2S)-Liquiritigenin; 4',7-Dihydroxyflavanone; 7,4'-Dihydroxyflavanone; Liquiritigenin; Liquirtigenin
Standard InCHIKey:	FURUXTVZLHCCNA-AWEZNQCLSA-N
Standard InCHI:	InChI=1S/C15H12O4/c16-10-3-1-9(2-4-10)14-8-13(18)12-6-5-11(17)7-15(12)19-14/h1-7,14,16-17H,8H2/t14-/m0/s1
SMILES:	c1cc(ccc1[C@@H]1CC(=O)c2ccc(cc2O1)O)O
Synthetic Gene Cluster:	n.a.
ChEMBL Identifier:	CHEMBL252642
PubChem CID:	114829
Chemical Classification:**	CHEMONTID:0000000 [Organic compounds] [CHEMONTID:0000261] Phenylpropanoids and polyketides [CHEMONTID:0000334] Flavonoids [CHEMONTID:0000337] Flavans [CHEMONTID:0001632] Flavanones

*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
NPO784	Sinapis alba	Species	Brassicaceae	Eukaryota	n.a.	seed	n.a.	DOI[10.1007/s11418-005-0009-z]
NPO20312	Pterocarpus marsupium	Species	Fabaceae	Eukaryota	n.a.	heartwood	n.a.	DOI[10.1021/np50031a029]
NPO20312	Pterocarpus marsupium	Species	Fabaceae	Eukaryota	n.a.	bark	n.a.	DOI[10.1021/np50031a029]
NPO1086	Botrytis cinerea	Species	Sclerotiniaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[10691704]
NPO29384	Glycyrrhiza glabra	Species	Fabaceae	Eukaryota	Leaves	n.a.	n.a.	PMID[12713396]
NPO27387	Erythrina addisoniae	Species	Fabaceae	Eukaryota	Stems; Barks	n.a.	n.a.	PMID[12828487]
NPO28952	Sapium haematospermum	Species	Euphorbiaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[15104489]
NPO24543	Platymiscium floribundum	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[15787450]
NPO1086	Botrytis cinerea	Species	Sclerotiniaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[16378371]
NPO7154	Glycyrrhiza uralensis	Species	Fabaceae	Eukaryota	n.a.	root	n.a.	PMID[16441081]
NPO9935	Polygonatum sibiricum	Species	Asparagaceae	Eukaryota	rhizomes	Kangwon Province of Korea	2002-MAY	PMID[16562835]
NPO1086	Botrytis cinerea	Species	Sclerotiniaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[16643065]
NPO7154	Glycyrrhiza uralensis	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[16675659]
NPO27387	Erythrina addisoniae	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[17517504]
NPO33288	Brazilian Red Propolis	Strain	n.a.	n.a.	n.a.	Brazilian	n.a.	PMID[17950610]
NPO8025	Aaptos ciliata	Species	Suberitidae	Eukaryota	n.a.	n.a.	n.a.	PMID[18257536]
NPO27387	Erythrina addisoniae	Species	Fabaceae	Eukaryota	Barks	n.a.	n.a.	PMID[18302333]
NPO33288	Brazilian Red Propolis	Strain	n.a.	n.a.	n.a.	Brazilian	n.a.	PMID[18440233]
NPO11451	Lespedeza cyrtobotrya	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[19102656]
NPO5325	Lobophytum durum	Species	Alcyoniidae	Eukaryota	n.a.	n.a.	n.a.	PMID[19177635]
NPO5325	Lobophytum durum	Species	Alcyoniidae	Eukaryota	n.a.	n.a.	n.a.	PMID[19433363]
NPO14114	Dalbergia parviflora	Species	Fabaceae	Eukaryota	heartwood	n.a.	n.a.	PMID[19928832]
NPO29384	Glycyrrhiza glabra	Species	Fabaceae	Eukaryota	roots	n.a.	n.a.	PMID[20022509]
NPO2765	Oxytropis falcata	Species	Fabaceae	Eukaryota	n.a.	Sunan County, Gansu Province, China	2006-JUN	PMID[20684529]
NPO27387	Erythrina addisoniae	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[20934335]
NPO1698	Glycyrrhiza inflata	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[21123068]
NPO26559	Glycine soja	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[21545185]
NPO29384	Glycyrrhiza glabra	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[21866899]
NPO24543	Platymiscium floribundum	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[21866899]
NPO5608	Croton gratissimus	Species	Euphorbiaceae	Eukaryota	n.a.	stem	n.a.	PMID[22032651]
NPO5608	Croton gratissimus	Species	Euphorbiaceae	Eukaryota	n.a.	leaf	n.a.	PMID[22032651]
NPO7154	Glycyrrhiza uralensis	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[22074222]
NPO7154	Glycyrrhiza uralensis	Species	Fabaceae	Eukaryota	n.a.	root	n.a.	PMID[22074222]
NPO2765	Oxytropis falcata	Species	Fabaceae	Eukaryota	whole plant	Guide County, Qinghai Province, China	2008-AUG	PMID[22775441]
NPO27387	Erythrina addisoniae	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[23022281]
NPO22157	Datura wrightii	Species	Solanaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[23252848]
NPO29384	Glycyrrhiza glabra	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[23325115]
NPO29384	Glycyrrhiza glabra	Species	Fabaceae	Eukaryota	Roots	n.a.	n.a.	PMID[23541646]
NPO14409	Dioscorea nipponica	Species	Dioscoreaceae	Eukaryota	rhizomes	n.a.	n.a.	PMID[23707257]
NPO18117	Dalbergia odorifera	Species	Fabaceae	Eukaryota	heartwood	n.a.	n.a.	PMID[23743282]
NPO7154	Glycyrrhiza uralensis	Species	Fabaceae	Eukaryota	n.a.	rhizome	n.a.	PMID[23867078]
NPO7154	Glycyrrhiza uralensis	Species	Fabaceae	Eukaryota	n.a.	root	n.a.	PMID[23867078]
NPO7154	Glycyrrhiza uralensis	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[24479468]
NPO7154	Glycyrrhiza uralensis	Species	Fabaceae	Eukaryota	roots	n.a.	n.a.	PMID[24957203]
NPO7154	Glycyrrhiza uralensis	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[25445757]
NPO3292	Desmodium styracifolium	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[25620156]
NPO7154	Glycyrrhiza uralensis	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[25744461]
NPO19860	Jasminum sambac	Species	Oleaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[26555361]
NPO25653	Spatholobus suberectus	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[26690274]
NPO7154	Glycyrrhiza uralensis	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[26841168]
NPO33288	Brazilian Red Propolis	Strain	n.a.	n.a.	n.a.	n.a.	n.a.	PMID[26938776]
NPO29384	Glycyrrhiza glabra	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[28140583]
NPO1698	Glycyrrhiza inflata	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[28522265]
NPO1698	Glycyrrhiza inflata	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[29641206]
NPO41646	Corynebacterium glutamicum SA13 [lysE, putP]	Strain	Corynebacteriaceae	Bacteria	n.a.	n.a.	n.a.	PMID[29744279]
NPO8257	Carpha glomerata	Species	Cyperaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[30219526]
NPO7154	Glycyrrhiza uralensis	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[32196343]
NPO33288	Brazilian Red Propolis	Strain	n.a.	n.a.	n.a.	n.a.	n.a.	PMID[32525315]
NPO1086	Botrytis cinerea	Species	Sclerotiniaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[32705864]
NPO29384	Glycyrrhiza glabra	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[7381508]
NPO20312	Pterocarpus marsupium	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[8377021]
NPO20312	Pterocarpus marsupium	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[9214733]
NPO18117	Dalbergia odorifera	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[9525107]
NPO17550	Origanum onites	Species	Lamiaceae	Eukaryota	Plant	n.a.	n.a.	Database[FooDB]
NPO784	Sinapis alba	Species	Brassicaceae	Eukaryota	Seed	n.a.	n.a.	Database[FooDB]
NPO17550	Origanum onites	Species	Lamiaceae	Eukaryota	Shoot	n.a.	n.a.	Database[FooDB]
NPO784	Sinapis alba	Species	Brassicaceae	Eukaryota		n.a.	n.a.	Database[FooDB]
NPO784	Sinapis alba	Species	Brassicaceae	Eukaryota	n.a.	n.a.		Database[FooDB]
NPO7845	Tephrosia elata	Species	Geometridae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO23847	Lysimachia christinae	Species	Primulaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO3344	Bryonia alba	Species	Cucurbitaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO22160	Polygonatum cyrtonema	Species	Asparagaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO25653	Spatholobus suberectus	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO6859	Eurycoma harmandiana	Species	Simaroubaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO7154	Glycyrrhiza uralensis	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO2921	Angelica acutiloba	Species	Apiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO20312	Pterocarpus marsupium	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO1473	Xanthorhiza simplicissima	Species	Ranunculaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO29384	Glycyrrhiza glabra	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO784	Sinapis alba	Species	Brassicaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO495	Daemonorops draco	Species	Arecaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO18117	Dalbergia odorifera	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO1698	Glycyrrhiza inflata	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO9935	Polygonatum sibiricum	Species	Asparagaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO19860	Jasminum sambac	Species	Oleaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO22054	Cinchona officinalis	Species	Rubiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO11451	Lespedeza cyrtobotrya	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO14409	Dioscorea nipponica	Species	Dioscoreaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO3292	Desmodium styracifolium	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO17550	Origanum onites	Species	Lamiaceae	Eukaryota	n.a.	n.a.		Database[Phenol-Explorer]
NPO1698	Glycyrrhiza inflata	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO7154	Glycyrrhiza uralensis	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO373	Viburnum erubescens	Species	Adoxaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO18117	Dalbergia odorifera	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO495	Daemonorops draco	Species	Arecaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO25653	Spatholobus suberectus	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO3344	Bryonia alba	Species	Cucurbitaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO14409	Dioscorea nipponica	Species	Dioscoreaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO8300	Apis mellifera ligustica	Species	Apidae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO3292	Desmodium styracifolium	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO8790	Cyanostegia angustifolia	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO23847	Lysimachia christinae	Species	Primulaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO29384	Glycyrrhiza glabra	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO29146	Polygonatum kingianum	Species	Asparagaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO2921	Angelica acutiloba	Species	Apiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO9935	Polygonatum sibiricum	Species	Asparagaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO22160	Polygonatum cyrtonema	Species	Asparagaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO2131	Dactylorhiza viridis	Species	Orchidaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO784	Sinapis alba	Species	Brassicaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO1473	Xanthorhiza simplicissima	Species	Ranunculaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO11451	Lespedeza cyrtobotrya	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO7845	Tephrosia elata	Species	Geometridae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO6859	Eurycoma harmandiana	Species	Simaroubaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO19860	Jasminum sambac	Species	Oleaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO20312	Pterocarpus marsupium	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO1383.1	Murraya paniculata var. omphalocarpa	Varieties	Rutaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO22054	Cinchona officinalis	Species	Rubiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO14409	Dioscorea nipponica	Species	Dioscoreaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO18117	Dalbergia odorifera	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO495	Daemonorops draco	Species	Arecaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO29384	Glycyrrhiza glabra	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO7845	Tephrosia elata	Species	Geometridae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO29146	Polygonatum kingianum	Species	Asparagaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO1473	Xanthorhiza simplicissima	Species	Ranunculaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO19860	Jasminum sambac	Species	Oleaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO7154	Glycyrrhiza uralensis	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO784	Sinapis alba	Species	Brassicaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO25653	Spatholobus suberectus	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO2921	Angelica acutiloba	Species	Apiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO1698	Glycyrrhiza inflata	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO23847	Lysimachia christinae	Species	Primulaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO3292	Desmodium styracifolium	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO22160	Polygonatum cyrtonema	Species	Asparagaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO5956	Polygonatum falcatum	Species	Asparagaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO495	Daemonorops draco	Species	Arecaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO23847	Lysimachia christinae	Species	Primulaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO9935	Polygonatum sibiricum	Species	Asparagaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO6792	Hedysarum polybotrys	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO784	Sinapis alba	Species	Brassicaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO1698	Glycyrrhiza inflata	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO25653	Spatholobus suberectus	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO14409	Dioscorea nipponica	Species	Dioscoreaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO29146	Polygonatum kingianum	Species	Asparagaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO2921	Angelica acutiloba	Species	Apiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO18117	Dalbergia odorifera	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO3292	Desmodium styracifolium	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO6361	Turpinia arguta	Species	Staphyleaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO29384	Glycyrrhiza glabra	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO7154	Glycyrrhiza uralensis	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO22160	Polygonatum cyrtonema	Species	Asparagaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO1698	Glycyrrhiza inflata	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO22160	Polygonatum cyrtonema	Species	Asparagaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO4901	Arnica mollis	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO1293	Streptomyces matensis	Species	Streptomycetaceae	Bacteria	n.a.	n.a.	n.a.	Database[UNPD]
NPO23036	Angelica hirsutiflora	Species	Apiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO2765	Oxytropis falcata	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO5086	Alternaria macrospora	Species	Pleosporaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO20623	Dendrobium farmeri	Species	Orchidaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO20170	Anthoceros punctatus	Species	Anthocerotaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO25653	Spatholobus suberectus	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO5857	Achlya heterosexualis	Species	Saprolegniaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO7154	Glycyrrhiza uralensis	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO23120	Clausena suffruticosa	Species	Rutaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO8790	Cyanostegia angustifolia	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO1086	Botrytis cinerea	Species	Sclerotiniaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO10080	Teucrium betonicum	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO2439	Diplopterygium glaucum	Species	Gleicheniaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO9091	Orthosiphon spicatus	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO9998	Abies excelsa	Species	Pinaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO19860	Jasminum sambac	Species	Oleaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO8842	Neurymenia fraxinifolia	Species	Rhodomelaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO784	Sinapis alba	Species	Brassicaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO3151	Solanum lanceolatum	Species	Solanaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO10917	Junceella gemmacea	Species	Ellisellidae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO2921	Angelica acutiloba	Species	Apiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO17550	Origanum onites	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO18625	Chlorocodon whitei	n.a.	n.a.	n.a.	n.a.	n.a.	n.a.	Database[UNPD]
NPO13659	Helichrysum asperum	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO27387	Erythrina addisoniae	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO4123	Trididemnum cyanophorum	Species	Didemnidae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO6792	Hedysarum polybotrys	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO22009	Lupinus holosericeus	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO13474	Euphrasia genargentea	Species	Orobanchaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO20312	Pterocarpus marsupium	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO495	Daemonorops draco	Species	Arecaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO26531	Aeschrion excelsa	n.a.	n.a.	n.a.	n.a.	n.a.	n.a.	Database[UNPD]
NPO14114	Dalbergia parviflora	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO7032	Marasmiellus troyanus	Species	Omphalotaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO10026	Mitracarpus scaber	Species	Rubiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO1473	Xanthorhiza simplicissima	Species	Ranunculaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO593	Wikstroemia viridiflora	Species	Thymelaeaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO22157	Datura wrightii	Species	Solanaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO29384	Glycyrrhiza glabra	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO11451	Lespedeza cyrtobotrya	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO4536	Remirea maritima	Species	Cyperaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO373	Viburnum erubescens	Species	Adoxaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO6859	Eurycoma harmandiana	Species	Simaroubaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO26722	Dorstenia dinklagei	Species	Moraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO29146	Polygonatum kingianum	Species	Asparagaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO22054	Cinchona officinalis	Species	Rubiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO26403	Brachymeris montana	n.a.	n.a.	n.a.	n.a.	n.a.	n.a.	Database[UNPD]
NPO3292	Desmodium styracifolium	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO21472	Pterolobium hexapetalum	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO9594	Lysimachia fordiana	Species	Primulaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO18385	Rabdosia parvifolia	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO8025	Aaptos ciliata	Species	Suberitidae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO7845	Tephrosia elata	Species	Geometridae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO7786	Lentinus tigrinus	Species	Lentinaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO10038.1	Abies pinsapo var. marocana	Varieties	Pinaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO20782	Philodendron hederaceum	Species	Araceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO9737	Ampelocera edentula	Species	Ulmaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO19597	Populus sieboldi	Species	Salicaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO3838	Chrysosporum ovalisporum	Species	Aphanizomenonaceae	Bacteria	n.a.	n.a.	n.a.	Database[UNPD]
NPO19470	Xanthorrhoea minor	Species	Asphodelaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO6807	Ranunculus asiaticus	Species	Ranunculaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO10132	Schizophyllum lobatum	Species	Schizophyllaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO26881	Croton zehntneri	Species	Euphorbiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO14409	Dioscorea nipponica	Species	Dioscoreaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO5608	Croton gratissimus	Species	Euphorbiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO8308	Bryocaulon pseudosatoanum	Species	Parmeliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO5325	Lobophytum durum	Species	Alcyoniidae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO26559	Glycine soja	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO18476	Lophopetalum toxicum	Species	Celastraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO9935	Polygonatum sibiricum	Species	Asparagaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO18117	Dalbergia odorifera	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO2131	Dactylorhiza viridis	Species	Orchidaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO2670	Maytenus chuchuhuasha	Species	Celastraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO1828	Searsia leptodictya	Species	Anacardiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO1383.1	Murraya paniculata var. omphalocarpa	Varieties	Rutaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO5956	Polygonatum falcatum	Species	Asparagaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO28952	Sapium haematospermum	Species	Euphorbiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO8938	Halobacillus litoralis	Species	Bacillaceae	Bacteria	n.a.	n.a.	n.a.	Database[UNPD]
NPO23847	Lysimachia christinae	Species	Primulaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO9867	Ixeris debilis	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO8257	Carpha glomerata	Species	Cyperaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO21442	Elaeocarpus sphaericus	Species	Elaeocarpaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO7418	Eucalyptus resinifera	Species	Myrtaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO24543	Platymiscium floribundum	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO3344	Bryonia alba	Species	Cucurbitaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO6065	Brassica carinata	Species	Brassicaceae	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
IC50	30
Ki	1
Others	65

Activity Type	# Activity
Cell Line	38
Individual Protein	29
NON-MOLECULAR	4
Organism	17
Others	7
SINGLE PROTEIN	1

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT461	Cell Line	PANC-1	Homo sapiens	CD100	>	100.0	uM	PMID[529016]
NPT441	Individual Protein	Cytochrome P450 19A1	Homo sapiens	IC50	=	2100.0	nM	PMID[529017]
NPT441	Individual Protein	Cytochrome P450 19A1	Homo sapiens	Activity	=	2.5	n.a.	PMID[529017]
NPT1310	Individual Protein	Xanthine dehydrogenase	Bos taurus	Inhibition	=	100.0	%	PMID[529018]
NPT1310	Individual Protein	Xanthine dehydrogenase	Bos taurus	IC50	=	11300.0	nM	PMID[529018]
NPT81	Cell Line	A549	Homo sapiens	IC50	>	100000.0	nM	PMID[529020]
NPT165	Cell Line	HeLa	Homo sapiens	IC50	>	100000.0	nM	PMID[529020]
NPT453	Cell Line	HT-1080	Homo sapiens	IC50	>	100000.0	nM	PMID[529020]
NPT441	Individual Protein	Cytochrome P450 19A1	Homo sapiens	IC50	=	340.0	nM	PMID[529023]
NPT178	Individual Protein	Protein-tyrosine phosphatase 1B	Homo sapiens	IC50	>	60000.0	nM	PMID[529024]
NPT404	Cell Line	CCRF-CEM	Homo sapiens	IC50	>	25.0	ug.mL-1	PMID[529025]
NPT116	Cell Line	HL-60	Homo sapiens	IC50	=	22.5	ug.mL-1	PMID[529025]
NPT180	Cell Line	HCT-8	Homo sapiens	IC50	=	19.5	ug.mL-1	PMID[529025]
NPT83	Cell Line	MCF7	Homo sapiens	IC50	>	25.0	ug.mL-1	PMID[529025]
NPT319	Cell Line	B16	Mus musculus	IC50	=	5.0	ug.mL-1	PMID[529025]
NPT178	Individual Protein	Protein-tyrosine phosphatase 1B	Homo sapiens	IC50	>	50000.0	nM	PMID[529028]
NPT396	Cell Line	T47D	Homo sapiens	Activity	=	5.9	uM	PMID[529030]
NPT396	Cell Line	T47D	Homo sapiens	Activity	=	0.01	uM	PMID[529030]
NPT83	Cell Line	MCF7	Homo sapiens	Activity	=	0.01	uM	PMID[529030]
NPT396	Cell Line	T47D	Homo sapiens	Activity	>	100.0	uM	PMID[529030]
NPT396	Cell Line	T47D	Homo sapiens	Activity	=	0.64	uM	PMID[529030]
NPT83	Cell Line	MCF7	Homo sapiens	Activity	=	0.65	uM	PMID[529030]
NPT83	Cell Line	MCF7	Homo sapiens	Activity	=	0.1	uM	PMID[529030]
NPT393	Cell Line	HCT-116	Homo sapiens	IC50	=	37200.0	nM	PMID[529031]
NPT515	Cell Line	SGC-7901	Homo sapiens	IC50	=	92400.0	nM	PMID[529031]
NPT90	Cell Line	DU-145	Homo sapiens	IC50	>	100000.0	nM	PMID[529031]
NPT111	Cell Line	K562	Homo sapiens	IC50	>	100000.0	nM	PMID[529031]
NPT165	Cell Line	HeLa	Homo sapiens	IC50	>	100000.0	nM	PMID[529031]
NPT178	Individual Protein	Protein-tyrosine phosphatase 1B	Homo sapiens	IC50	>	100000.0	nM	PMID[529032]
NPT466	Cell Line	U-937	Homo sapiens	Inhibition	=	24.0	%	PMID[529033]
NPT466	Cell Line	U-937	Homo sapiens	Inhibition	=	11.0	%	PMID[529033]
NPT466	Cell Line	U-937	Homo sapiens	Inhibition	=	34.0	%	PMID[529033]
NPT466	Cell Line	U-937	Homo sapiens	Inhibition	=	23.0	%	PMID[529033]
NPT466	Cell Line	U-937	Homo sapiens	Inhibition	=	17.0	%	PMID[529033]
NPT280	Individual Protein	Matrix metalloproteinase 9	Homo sapiens	Activity	=	87.0	%	PMID[529033]
NPT280	Individual Protein	Matrix metalloproteinase 9	Homo sapiens	Activity	=	95.0	%	PMID[529033]
NPT1485	Individual Protein	Collagenase	Porphyromonas gingivalis	Inhibition	=	21.0	%	PMID[529033]
NPT1485	Individual Protein	Collagenase	Porphyromonas gingivalis	Activity	=	79.0	%	PMID[529033]
NPT1485	Individual Protein	Collagenase	Porphyromonas gingivalis	Activity	=	82.0	%	PMID[529033]
NPT1485	Individual Protein	Collagenase	Porphyromonas gingivalis	Activity	=	83.0	%	PMID[529033]
NPT178	Individual Protein	Protein-tyrosine phosphatase 1B	Homo sapiens	Inhibition	<	50.0	%	PMID[529034]
NPT616	Cell Line	MDCK	Canis lupus familiaris	CC50	=	301000.0	nM	PMID[529035]
NPT493	Individual Protein	Neuraminidase	Influenza A virus	IC50	=	8330.0	nM	PMID[529035]
NPT493	Individual Protein	Neuraminidase	Influenza A virus	IC50	=	2070.0	nM	PMID[529035]
NPT83	Cell Line	MCF7	Homo sapiens	GI	=	27.0	%	PMID[529038]
NPT660	Cell Line	SW480	Homo sapiens	GI	=	9.0	%	PMID[529038]
NPT65	Cell Line	HepG2	Homo sapiens	GI	=	13.0	%	PMID[529038]
NPT113	Cell Line	RAW264.7	Mus musculus	Inhibition	=	0.0	%	PMID[529038]
NPT178	Individual Protein	Protein-tyrosine phosphatase 1B	Homo sapiens	Inhibition	=	36.0	%	PMID[529038]
NPT152	Individual Protein	Nuclear factor erythroid 2-related factor 2	Homo sapiens	FC	=	1.97	n.a.	PMID[529039]
NPT178	Individual Protein	Protein-tyrosine phosphatase 1B	Homo sapiens	Inhibition	=	9.8	%	PMID[529040]
NPT152	Individual Protein	Nuclear factor erythroid 2-related factor 2	Homo sapiens	FC	=	1.3	n.a.	PMID[529040]
NPT113	Cell Line	RAW264.7	Mus musculus	Inhibition	=	2.8	%	PMID[529040]
NPT65	Cell Line	HepG2	Homo sapiens	Inhibition	=	7.0	%	PMID[529040]
NPT81	Cell Line	A549	Homo sapiens	Inhibition	=	0.0	%	PMID[529040]
NPT83	Cell Line	MCF7	Homo sapiens	Inhibition	=	7.7	%	PMID[529040]
NPT660	Cell Line	SW480	Homo sapiens	Inhibition	=	7.5	%	PMID[529040]
NPT1603	Individual Protein	Cytochrome P450 1A1	Homo sapiens	Inhibition	=	19.2	%	PMID[529041]
NPT1604	Individual Protein	Cytochrome P450 1B1	Homo sapiens	Inhibition	=	38.2	%	PMID[529041]
NPT1187	Individual Protein	Proteasome Macropain subunit MB1	Homo sapiens	IC50	>	100000.0	nM	PMID[529045]
NPT1663	Individual Protein	Tyrosine-protein kinase YES	Homo sapiens	IC50	=	11300.0	nM	PMID[529048]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	IC50	>	100000.0	nM	PMID[529019]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	IC50	=	56600.0	nM	PMID[529020]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	IC50	=	97700.0	nM	PMID[529020]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	IC50	>	100000.0	nM	PMID[529020]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	Activity	=	323.2	mg/dl	PMID[529022]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	Activity	=	198.1	mg/dl	PMID[529022]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	Activity	=	38.01	mg/dl	PMID[529022]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	Activity	=	245.7	mg/dl	PMID[529022]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	Activity	=	39.6	mg/dl	PMID[529022]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	Ratio	=	0.11	n.a.	PMID[529022]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	AI	=	7.5	n.a.	PMID[529022]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	Activity	=	406.7	mg%	PMID[529022]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	Activity	=	572.9	mg%	PMID[529022]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	Activity	=	837.3	mg%	PMID[529022]
NPT2	Others	Unspecified		IC50	=	14700.0	nM	PMID[529027]
NPT2	Others	Unspecified		IC50	=	46800.0	nM	PMID[529029]
NPT2	Others	Unspecified		Ki	=	33100.0	nM	PMID[529029]
NPT74	Individual Protein	Proto-oncogene c-JUN	Homo sapiens	Inhibition	=	20.0	%	PMID[529033]
NPT721	Individual Protein	Nuclear factor NF-kappa-B p65 subunit	Homo sapiens	Inhibition	=	39.0	%	PMID[529033]
NPT1128	Organism	Prevotella intermedia	Prevotella intermedia	GI	=	85.0	%	PMID[529033]
NPT2	Others	Unspecified		IC50	=	85000.0	nM	PMID[529037]
NPT2	Others	Unspecified		Inhibition	=	19.0	%	PMID[529038]
NPT2	Others	Unspecified		Inhibition	=	2.0	%	PMID[529038]
NPT741	Individual Protein	Tyrosinase	Homo sapiens	Inhibition	=	4.6	%	PMID[529040]
NPT2	Others	Unspecified		Inhibition	=	0.0	%	PMID[529040]
NPT32	Organism	Mus musculus	Mus musculus	Activity	=	30.0	%	PMID[529042]
NPT32	Organism	Mus musculus	Mus musculus	FC	=	1.57	n.a.	PMID[529042]
NPT32	Organism	Mus musculus	Mus musculus	Activity	=	156.7	%	PMID[529042]
NPT20555	ORGANISM	SARS-CoV-2	Severe acute respiratory syndrome coronavirus 2	Inhibition	=	21.63	%	PMID[529044]
NPT20556	SINGLE PROTEIN	Replicase polyprotein 1ab	Severe acute respiratory syndrome coronavirus 2	Inhibition	=	25.18	%	PMID[529046]
NPT20555	ORGANISM	SARS-CoV-2	Severe acute respiratory syndrome coronavirus 2	Inhibition	=	-0.06	%	PMID[529047]

☑ 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 NPC147686 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	393
0.1-0.2	1718
0.2-0.3	4487
0.3-0.4	10915
0.4-0.5	6802
0.5-0.6	3758
0.6-0.7	5754
0.7-0.8	5095
0.8-0.85	2156
0.85-0.9	1002
0.9-0.95	497
0.95-1	120

Similarity Score	Similarity Level	Natural Product ID
1.0	High Similarity	NPC329225
1.0	High Similarity	NPC472460
0.9924	High Similarity	NPC79943
0.9924	High Similarity	NPC287246
0.9924	High Similarity	NPC84585
0.9924	High Similarity	NPC296490
0.9924	High Similarity	NPC13768
0.9924	High Similarity	NPC243083
0.9924	High Similarity	NPC32441
0.9924	High Similarity	NPC476480
0.9924	High Similarity	NPC295261
0.9924	High Similarity	NPC107586
0.9924	High Similarity	NPC12296
0.9776	High Similarity	NPC20709
0.9776	High Similarity	NPC310135
0.9776	High Similarity	NPC150648
0.9776	High Similarity	NPC225153
0.9776	High Similarity	NPC265871
0.9776	High Similarity	NPC274784
0.9776	High Similarity	NPC329203
0.9776	High Similarity	NPC261234
0.9776	High Similarity	NPC222342
0.9774	High Similarity	NPC275055
0.9774	High Similarity	NPC290291
0.9773	High Similarity	NPC9985
0.9773	High Similarity	NPC239495
0.9704	High Similarity	NPC110228
0.9704	High Similarity	NPC6407
0.9704	High Similarity	NPC188243
0.9701	High Similarity	NPC118813
0.9701	High Similarity	NPC280284
0.9701	High Similarity	NPC188947
0.9701	High Similarity	NPC99333
0.9635	High Similarity	NPC310130
0.9635	High Similarity	NPC149026
0.9635	High Similarity	NPC68104
0.9635	High Similarity	NPC257097
0.9635	High Similarity	NPC91560
0.9635	High Similarity	NPC175504
0.9635	High Similarity	NPC75049
0.9635	High Similarity	NPC39329
0.9635	High Similarity	NPC150408
0.9635	High Similarity	NPC143896
0.9635	High Similarity	NPC164980
0.9635	High Similarity	NPC221432
0.9635	High Similarity	NPC169591
0.9632	High Similarity	NPC3188
0.9632	High Similarity	NPC213322
0.9632	High Similarity	NPC324386
0.9632	High Similarity	NPC4743
0.9632	High Similarity	NPC312391
0.963	High Similarity	NPC316480
0.963	High Similarity	NPC140890
0.9565	High Similarity	NPC473015
0.9565	High Similarity	NPC236766
0.9565	High Similarity	NPC209040
0.9565	High Similarity	NPC197252
0.9565	High Similarity	NPC473013
0.9562	High Similarity	NPC148757
0.9562	High Similarity	NPC37496
0.9562	High Similarity	NPC125855
0.9562	High Similarity	NPC296917
0.9562	High Similarity	NPC1089
0.9562	High Similarity	NPC194432
0.9562	High Similarity	NPC76338
0.9562	High Similarity	NPC306829
0.9562	High Similarity	NPC166934
0.9562	High Similarity	NPC32739
0.9562	High Similarity	NPC177354
0.9562	High Similarity	NPC228504
0.9562	High Similarity	NPC107572
0.9562	High Similarity	NPC227579
0.9562	High Similarity	NPC78
0.9562	High Similarity	NPC166482
0.9562	High Similarity	NPC182852
0.9562	High Similarity	NPC223500
0.9562	High Similarity	NPC161506
0.9562	High Similarity	NPC64915
0.9562	High Similarity	NPC328164
0.9562	High Similarity	NPC265040
0.9562	High Similarity	NPC167624
0.9562	High Similarity	NPC324436
0.9562	High Similarity	NPC220998
0.9562	High Similarity	NPC66515
0.9562	High Similarity	NPC202981
0.9562	High Similarity	NPC324134
0.9562	High Similarity	NPC10937
0.9562	High Similarity	NPC40833
0.9562	High Similarity	NPC76372
0.9559	High Similarity	NPC284550
0.9559	High Similarity	NPC129853
0.9559	High Similarity	NPC76445
0.9559	High Similarity	NPC182421
0.9556	High Similarity	NPC124269
0.9549	High Similarity	NPC172262
0.9496	High Similarity	NPC1940
0.9496	High Similarity	NPC148011
0.9493	High Similarity	NPC125894
0.9493	High Similarity	NPC81697
0.9493	High Similarity	NPC85162
0.9493	High Similarity	NPC278249
0.9493	High Similarity	NPC77794
0.9493	High Similarity	NPC223812
0.9493	High Similarity	NPC107177
0.9493	High Similarity	NPC478086
0.9493	High Similarity	NPC185276
0.9493	High Similarity	NPC214166
0.9493	High Similarity	NPC316816
0.9489	High Similarity	NPC110038
0.9489	High Similarity	NPC166689
0.9489	High Similarity	NPC17170
0.9489	High Similarity	NPC258630
0.9489	High Similarity	NPC156190
0.9489	High Similarity	NPC248372
0.9489	High Similarity	NPC96408
0.9489	High Similarity	NPC279650
0.9481	High Similarity	NPC266597
0.9481	High Similarity	NPC188879
0.9481	High Similarity	NPC250266
0.9478	High Similarity	NPC39426
0.9478	High Similarity	NPC234560
0.9474	High Similarity	NPC78540
0.9474	High Similarity	NPC50898
0.9474	High Similarity	NPC274121
0.9474	High Similarity	NPC213216
0.9474	High Similarity	NPC57601
0.9429	High Similarity	NPC23728
0.9429	High Similarity	NPC110303
0.9424	High Similarity	NPC4152
0.9424	High Similarity	NPC279417
0.9424	High Similarity	NPC39045
0.9424	High Similarity	NPC142731
0.9424	High Similarity	NPC306607
0.9424	High Similarity	NPC303185
0.9424	High Similarity	NPC473014
0.9424	High Similarity	NPC131568
0.9424	High Similarity	NPC49130
0.9424	High Similarity	NPC62290
0.9424	High Similarity	NPC470135
0.9424	High Similarity	NPC208176
0.9424	High Similarity	NPC326506
0.9424	High Similarity	NPC184649
0.9424	High Similarity	NPC470136
0.9424	High Similarity	NPC131579
0.9424	High Similarity	NPC235217
0.942	High Similarity	NPC147145
0.942	High Similarity	NPC73028
0.9416	High Similarity	NPC69769
0.9407	High Similarity	NPC234133
0.9407	High Similarity	NPC240593
0.9407	High Similarity	NPC47815
0.9407	High Similarity	NPC29353
0.9407	High Similarity	NPC124784
0.9407	High Similarity	NPC235428
0.9407	High Similarity	NPC473887
0.9407	High Similarity	NPC231772
0.9407	High Similarity	NPC87545
0.9407	High Similarity	NPC127447
0.9407	High Similarity	NPC194281
0.9362	High Similarity	NPC132592
0.9362	High Similarity	NPC160821
0.9357	High Similarity	NPC267375
0.9357	High Similarity	NPC88964
0.9357	High Similarity	NPC470647
0.9357	High Similarity	NPC229190
0.9357	High Similarity	NPC470134
0.9357	High Similarity	NPC312973
0.9357	High Similarity	NPC176229
0.9357	High Similarity	NPC142405
0.9357	High Similarity	NPC301276
0.9357	High Similarity	NPC54577
0.9357	High Similarity	NPC473078
0.9357	High Similarity	NPC67805
0.9357	High Similarity	NPC475052
0.9357	High Similarity	NPC83357
0.9357	High Similarity	NPC246948
0.9357	High Similarity	NPC109183
0.9357	High Similarity	NPC299011
0.9357	High Similarity	NPC470133
0.9357	High Similarity	NPC472629
0.9357	High Similarity	NPC470132
0.9357	High Similarity	NPC111786
0.9357	High Similarity	NPC20488
0.9357	High Similarity	NPC195621
0.9357	High Similarity	NPC285630
0.9357	High Similarity	NPC214774
0.9357	High Similarity	NPC127059
0.9357	High Similarity	NPC470131
0.9353	High Similarity	NPC166138
0.9353	High Similarity	NPC106985
0.9353	High Similarity	NPC113770
0.9353	High Similarity	NPC18585
0.9348	High Similarity	NPC110969
0.9343	High Similarity	NPC78913
0.9343	High Similarity	NPC18260
0.9338	High Similarity	NPC294409
0.9338	High Similarity	NPC162680
0.9338	High Similarity	NPC181124
0.9338	High Similarity	NPC116632
0.9338	High Similarity	NPC212767

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 NPC147686 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	388
0.1-0.2	944
0.2-0.3	1599
0.3-0.4	2594
0.4-0.5	1812
0.5-0.6	1189
0.6-0.7	418
0.7-0.8	140
0.8-0.85	43
0.85-0.9	17
0.9-0.95	3
0.95-1	3

Similarity Score	Similarity Level	Drug ID	Developmental Stage
1.0	High Similarity	NPD1549	Phase 2
0.9924	High Similarity	NPD1550	Clinical (unspecified phase)
0.9924	High Similarity	NPD1552	Clinical (unspecified phase)
0.9478	High Similarity	NPD1510	Phase 2
0.9323	High Similarity	NPD1240	Approved
0.9185	High Similarity	NPD1607	Approved
0.9124	High Similarity	NPD2796	Approved
0.9014	High Similarity	NPD4378	Clinical (unspecified phase)
0.8973	High Similarity	NPD1934	Approved
0.8966	High Similarity	NPD4380	Phase 2
0.8912	High Similarity	NPD2393	Clinical (unspecified phase)
0.8904	High Similarity	NPD7411	Suspended
0.8881	High Similarity	NPD7410	Clinical (unspecified phase)
0.8859	High Similarity	NPD4381	Clinical (unspecified phase)
0.8859	High Similarity	NPD7075	Discontinued
0.8851	High Similarity	NPD8443	Clinical (unspecified phase)
0.8811	High Similarity	NPD1511	Approved
0.8784	High Similarity	NPD7096	Clinical (unspecified phase)
0.8714	High Similarity	NPD1551	Phase 2
0.869	High Similarity	NPD1512	Approved
0.8681	High Similarity	NPD6799	Approved
0.8658	High Similarity	NPD7819	Suspended
0.8636	High Similarity	NPD1547	Clinical (unspecified phase)
0.8601	High Similarity	NPD3750	Approved
0.8591	High Similarity	NPD6801	Discontinued
0.8487	Intermediate Similarity	NPD3749	Approved
0.8456	Intermediate Similarity	NPD6599	Discontinued
0.8421	Intermediate Similarity	NPD3882	Suspended
0.8411	Intermediate Similarity	NPD2801	Approved
0.8403	Intermediate Similarity	NPD7421	Clinical (unspecified phase)
0.8397	Intermediate Similarity	NPD6168	Clinical (unspecified phase)
0.8397	Intermediate Similarity	NPD6166	Phase 2
0.8397	Intermediate Similarity	NPD6167	Clinical (unspecified phase)
0.8397	Intermediate Similarity	NPD7852	Clinical (unspecified phase)
0.8382	Intermediate Similarity	NPD1203	Approved
0.8378	Intermediate Similarity	NPD5403	Approved
0.8367	Intermediate Similarity	NPD5401	Approved
0.8345	Intermediate Similarity	NPD6859	Clinical (unspecified phase)
0.8333	Intermediate Similarity	NPD970	Clinical (unspecified phase)
0.8323	Intermediate Similarity	NPD6959	Discontinued
0.8301	Intermediate Similarity	NPD4868	Clinical (unspecified phase)
0.8301	Intermediate Similarity	NPD7768	Phase 2
0.8291	Intermediate Similarity	NPD3818	Discontinued
0.8252	Intermediate Similarity	NPD3748	Approved
0.8239	Intermediate Similarity	NPD7804	Clinical (unspecified phase)
0.8231	Intermediate Similarity	NPD643	Clinical (unspecified phase)
0.8222	Intermediate Similarity	NPD1610	Phase 2
0.8195	Intermediate Similarity	NPD1548	Phase 1
0.8187	Intermediate Similarity	NPD7074	Phase 3
0.8151	Intermediate Similarity	NPD1243	Approved
0.8151	Intermediate Similarity	NPD2800	Approved
0.8141	Intermediate Similarity	NPD5494	Approved
0.8138	Intermediate Similarity	NPD2344	Approved
0.8133	Intermediate Similarity	NPD920	Approved
0.8125	Intermediate Similarity	NPD7054	Approved
0.8121	Intermediate Similarity	NPD642	Clinical (unspecified phase)
0.8117	Intermediate Similarity	NPD3817	Phase 2
0.8099	Intermediate Similarity	NPD943	Approved
0.8095	Intermediate Similarity	NPD1878	Clinical (unspecified phase)
0.8075	Intermediate Similarity	NPD7472	Approved
0.8029	Intermediate Similarity	NPD9717	Approved
0.8025	Intermediate Similarity	NPD6797	Phase 2
0.8	Intermediate Similarity	NPD5402	Approved
0.7986	Intermediate Similarity	NPD6651	Approved
0.7975	Intermediate Similarity	NPD7251	Discontinued
0.7975	Intermediate Similarity	NPD6559	Discontinued
0.7973	Intermediate Similarity	NPD4628	Phase 3
0.7958	Intermediate Similarity	NPD2313	Discontinued
0.7945	Intermediate Similarity	NPD2935	Discontinued
0.7943	Intermediate Similarity	NPD6832	Phase 2
0.7943	Intermediate Similarity	NPD4908	Phase 1
0.7927	Intermediate Similarity	NPD7808	Phase 3
0.7927	Intermediate Similarity	NPD4338	Clinical (unspecified phase)
0.7919	Intermediate Similarity	NPD2309	Approved
0.7914	Intermediate Similarity	NPD5953	Discontinued
0.7901	Intermediate Similarity	NPD7286	Phase 2
0.7877	Intermediate Similarity	NPD7033	Discontinued
0.7877	Intermediate Similarity	NPD2799	Discontinued
0.7877	Intermediate Similarity	NPD1509	Clinical (unspecified phase)
0.7847	Intermediate Similarity	NPD1613	Approved
0.7847	Intermediate Similarity	NPD1612	Clinical (unspecified phase)
0.7832	Intermediate Similarity	NPD4907	Clinical (unspecified phase)
0.7826	Intermediate Similarity	NPD422	Phase 1
0.7823	Intermediate Similarity	NPD6099	Approved
0.7823	Intermediate Similarity	NPD6100	Approved
0.7821	Intermediate Similarity	NPD1465	Phase 2
0.7818	Intermediate Similarity	NPD4419	Clinical (unspecified phase)
0.7805	Intermediate Similarity	NPD7993	Clinical (unspecified phase)
0.7794	Intermediate Similarity	NPD9545	Approved
0.7791	Intermediate Similarity	NPD5844	Phase 1
0.7763	Intermediate Similarity	NPD2534	Approved
0.7763	Intermediate Similarity	NPD2532	Approved
0.7763	Intermediate Similarity	NPD2533	Approved
0.7736	Intermediate Similarity	NPD919	Approved
0.7708	Intermediate Similarity	NPD3268	Approved
0.7702	Intermediate Similarity	NPD6232	Discontinued
0.7692	Intermediate Similarity	NPD1529	Clinical (unspecified phase)
0.7687	Intermediate Similarity	NPD1241	Discontinued
0.7677	Intermediate Similarity	NPD3226	Approved
0.7676	Intermediate Similarity	NPD2798	Approved
0.7671	Intermediate Similarity	NPD1933	Approved
0.7669	Intermediate Similarity	NPD7473	Discontinued
0.766	Intermediate Similarity	NPD3225	Approved
0.7651	Intermediate Similarity	NPD2346	Discontinued
0.7647	Intermediate Similarity	NPD9493	Approved
0.7647	Intermediate Similarity	NPD7004	Clinical (unspecified phase)
0.764	Intermediate Similarity	NPD1247	Approved
0.7635	Intermediate Similarity	NPD4308	Phase 3
0.7622	Intermediate Similarity	NPD1530	Clinical (unspecified phase)
0.7616	Intermediate Similarity	NPD6398	Clinical (unspecified phase)
0.7606	Intermediate Similarity	NPD2797	Approved
0.7586	Intermediate Similarity	NPD1296	Phase 2
0.758	Intermediate Similarity	NPD7615	Clinical (unspecified phase)
0.7572	Intermediate Similarity	NPD4360	Phase 2
0.7572	Intermediate Similarity	NPD4363	Phase 3
0.7552	Intermediate Similarity	NPD1019	Discontinued
0.7551	Intermediate Similarity	NPD5123	Clinical (unspecified phase)
0.7551	Intermediate Similarity	NPD1899	Clinical (unspecified phase)
0.7551	Intermediate Similarity	NPD230	Phase 1
0.7551	Intermediate Similarity	NPD5124	Phase 1
0.755	Intermediate Similarity	NPD2654	Approved
0.7547	Intermediate Similarity	NPD4288	Approved
0.7546	Intermediate Similarity	NPD3926	Phase 2
0.753	Intermediate Similarity	NPD1729	Discontinued
0.7518	Intermediate Similarity	NPD3972	Approved
0.7518	Intermediate Similarity	NPD1608	Approved
0.7515	Intermediate Similarity	NPD3751	Discontinued
0.7486	Intermediate Similarity	NPD8090	Clinical (unspecified phase)
0.7483	Intermediate Similarity	NPD3266	Approved
0.7483	Intermediate Similarity	NPD1470	Approved
0.7483	Intermediate Similarity	NPD3267	Approved
0.7466	Intermediate Similarity	NPD411	Approved
0.7466	Intermediate Similarity	NPD3764	Approved
0.7466	Intermediate Similarity	NPD6798	Discontinued
0.7452	Intermediate Similarity	NPD5808	Clinical (unspecified phase)
0.7447	Intermediate Similarity	NPD1201	Approved
0.7442	Intermediate Similarity	NPD4287	Approved
0.744	Intermediate Similarity	NPD6104	Discontinued
0.7436	Intermediate Similarity	NPD6980	Clinical (unspecified phase)
0.7432	Intermediate Similarity	NPD447	Suspended
0.74	Intermediate Similarity	NPD651	Clinical (unspecified phase)
0.7394	Intermediate Similarity	NPD1481	Phase 2
0.7379	Intermediate Similarity	NPD2861	Phase 2
0.7365	Intermediate Similarity	NPD4307	Phase 2
0.7361	Intermediate Similarity	NPD1164	Approved
0.7355	Intermediate Similarity	NPD7390	Discontinued
0.733	Intermediate Similarity	NPD4361	Phase 2
0.733	Intermediate Similarity	NPD4362	Clinical (unspecified phase)
0.7329	Intermediate Similarity	NPD2296	Approved
0.7324	Intermediate Similarity	NPD1535	Discovery
0.732	Intermediate Similarity	NPD1652	Phase 2
0.7312	Intermediate Similarity	NPD6844	Discontinued
0.7308	Intermediate Similarity	NPD4662	Approved
0.7308	Intermediate Similarity	NPD4661	Approved
0.7305	Intermediate Similarity	NPD17	Approved
0.7303	Intermediate Similarity	NPD1471	Phase 3
0.7289	Intermediate Similarity	NPD7784	Clinical (unspecified phase)
0.7286	Intermediate Similarity	NPD1894	Discontinued
0.7279	Intermediate Similarity	NPD4625	Phase 3
0.7273	Intermediate Similarity	NPD5710	Approved
0.7273	Intermediate Similarity	NPD3787	Discontinued
0.7273	Intermediate Similarity	NPD5711	Approved
0.7263	Intermediate Similarity	NPD7501	Clinical (unspecified phase)
0.7257	Intermediate Similarity	NPD7879	Clinical (unspecified phase)
0.7251	Intermediate Similarity	NPD8312	Approved
0.7251	Intermediate Similarity	NPD8313	Approved
0.725	Intermediate Similarity	NPD5889	Approved
0.725	Intermediate Similarity	NPD5890	Approved
0.7248	Intermediate Similarity	NPD3140	Approved
0.7248	Intermediate Similarity	NPD3142	Approved
0.7244	Intermediate Similarity	NPD7212	Phase 2
0.7244	Intermediate Similarity	NPD7213	Phase 3
0.7233	Intermediate Similarity	NPD7458	Discontinued
0.7226	Intermediate Similarity	NPD3887	Approved
0.7226	Intermediate Similarity	NPD2354	Approved
0.7222	Intermediate Similarity	NPD4749	Approved
0.7213	Intermediate Similarity	NPD7584	Approved
0.7205	Intermediate Similarity	NPD7577	Discontinued
0.72	Intermediate Similarity	NPD6355	Discontinued
0.719	Intermediate Similarity	NPD2343	Clinical (unspecified phase)
0.7185	Intermediate Similarity	NPD9266	Approved
0.7185	Intermediate Similarity	NPD74	Approved
0.7181	Intermediate Similarity	NPD6233	Phase 2
0.7179	Intermediate Similarity	NPD7440	Discontinued
0.7172	Intermediate Similarity	NPD1876	Approved
0.717	Intermediate Similarity	NPD1653	Approved
0.7162	Intermediate Similarity	NPD3027	Phase 3
0.7143	Intermediate Similarity	NPD9494	Approved
0.7134	Intermediate Similarity	NPD6143	Clinical (unspecified phase)
0.7124	Intermediate Similarity	NPD5405	Approved
0.7124	Intermediate Similarity	NPD5406	Approved
0.7124	Intermediate Similarity	NPD5404	Approved
0.7124	Intermediate Similarity	NPD5408	Approved
0.7114	Intermediate Similarity	NPD6410	Clinical (unspecified phase)
0.7111	Intermediate Similarity	NPD9263	Approved
0.7111	Intermediate Similarity	NPD9267	Approved
0.7111	Intermediate Similarity	NPD9265	Clinical (unspecified phase)
0.7111	Intermediate Similarity	NPD9264	Approved
0.7108	Intermediate Similarity	NPD7199	Phase 2
0.7101	Intermediate Similarity	NPD7893	Clinical (unspecified phase)

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