NPASS Compound

Structure

NPC479026 OpenBabel06302216192D 36 40 0 0 1 0 0 0 0 0999 V2000 -7.8988 5.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8988 4.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7648 3.9945 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0327 3.9945 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.1667 4.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3007 3.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3007 2.9945 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.1667 2.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0327 2.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4347 2.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5686 2.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7026 2.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7026 1.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5686 0.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4347 1.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8366 0.9945 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9706 1.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1045 0.9945 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8090 1.4013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4781 0.6581 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9781 -0.2079 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8736 -1.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0399 -1.6092 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2478 -2.5873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2424 -2.6918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6491 -1.7783 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9060 -1.1092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7872 -0.7957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7007 -0.3890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5097 -0.9767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4052 -1.9713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4917 -2.3780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6826 -1.7902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7691 -2.1970 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.2142 -2.5591 0.0000 Cl 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 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 9 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 10 15 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 16 1 0 0 0 0 14 15 1 0 0 0 0 16 17 1 0 0 0 0 18 17 1 1 0 0 0 18 19 1 0 0 0 0 18 36 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 1 0 0 0 21 28 1 0 0 0 0 21 36 1 0 0 0 0 22 23 1 0 0 0 0 23 27 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 28 33 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 31 35 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 M END $$$$

Physi-Chem Properties

Molecular Weight:	530.15
Volume:	501.312
LogP:	4.096
LogD:	3.647
LogS:	-4.729
# Rotatable Bonds:	8
TPSA:	69.06
# H-Bond Aceptor:	8
# H-Bond Donor:	0
# Rings:	5
# Heavy Atoms:	10

MedChem Properties

QED Drug-Likeness Score:	0.455
Synthetic Accessibility Score:	3.437
Fsp3:	0.385
Lipinski Rule-of-5:	Accepted
Pfizer Rule:	Rejected
GSK Rule:	Rejected
BMS Rule:	0
Golden Triangle Rule:	Rejected
Chelating Alert:	0
PAINS Alert:	1

ADMET Properties (ADMETlab2.0)

ADMET: Absorption

Caco-2 Permeability:	-5.396
MDCK Permeability:	2.8992362786084414e-05
Pgp-inhibitor:	0.999
Pgp-substrate:	0.997
Human Intestinal Absorption (HIA):	0.003
20% Bioavailability (F20%):	0.003
30% Bioavailability (F30%):	0.011

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.022
Plasma Protein Binding (PPB):	96.53949737548828%
Volume Distribution (VD):	1.905
Pgp-substrate:	1.0206084251403809%

ADMET: Metabolism

CYP1A2-inhibitor:	0.412
CYP1A2-substrate:	0.462
CYP2C19-inhibitor:	0.906
CYP2C19-substrate:	0.242
CYP2C9-inhibitor:	0.946
CYP2C9-substrate:	0.114
CYP2D6-inhibitor:	0.934
CYP2D6-substrate:	0.396
CYP3A4-inhibitor:	0.972
CYP3A4-substrate:	0.922

ADMET: Excretion

Clearance (CL):	7.358
Half-life (T1/2):	0.371

ADMET: Toxicity

hERG Blockers:	0.948
Human Hepatotoxicity (H-HT):	0.904
Drug-inuced Liver Injury (DILI):	0.978
AMES Toxicity:	0.965
Rat Oral Acute Toxicity:	0.856
Maximum Recommended Daily Dose:	0.154
Skin Sensitization:	0.941
Carcinogencity:	0.568
Eye Corrosion:	0.003
Eye Irritation:	0.01
Respiratory Toxicity:	0.014

Download Data

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

Natural Product: NPC479026

Natural Product ID:	NPC479026
*Common Name:**	XMAYWYJOQHXEEK-OZXSUGGESA-N
IUPAC Name:	n.a.
Synonyms:
Standard InCHIKey:	XMAYWYJOQHXEEK-OZXSUGGESA-N
Standard InCHI:	InChI=1S/C26H28Cl2N4O4/c1-19(33)31-10-12-32(13-11-31)21-3-5-22(6-4-21)34-15-23-16-35-26(36-23,17-30-9-8-29-18-30)24-7-2-20(27)14-25(24)28/h2-9,14,18,23H,10-13,15-17H2,1H3/t23-,26-/m0/s1
SMILES:	CC(=O)N1CCN(CC1)c1ccc(cc1)OC[C@H]1CO[C@](Cn2ccnc2)(c2ccc(cc2Cl)Cl)O1
Synthetic Gene Cluster:	n.a.
ChEMBL Identifier:	n.a.
PubChem CID:	456201
Chemical Classification:**	CHEMONTID:0000000 [Organic compounds] [CHEMONTID:0000002] Organoheterocyclic compounds [CHEMONTID:0002389] Diazinanes [CHEMONTID:0000189] Piperazines [CHEMONTID:0001984] Phenylpiperazines

*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
NPO33476	microsphaeropsis sp.	Species	n.a.	Eukaryota	n.a.	n.a.	n.a.	PMID[10869191]
NPO33476	microsphaeropsis sp.	Species	n.a.	Eukaryota	n.a.	n.a.	n.a.	PMID[12027766]
NPO41068	Tolypocladium sp. XL115	Strain	Ophiocordycipitaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[30702286]
NPO41011	Pleosporales sp. CF09-1	Strain		Eukaryota	n.a.	n.a.	n.a.	PMID[30724084]
NPO33476	microsphaeropsis sp.	Species	n.a.	Eukaryota	n.a.	n.a.	n.a.	PMID[32243151]
NPO33476	microsphaeropsis sp.	Species	n.a.	Eukaryota	n.a.	n.a.	n.a.	PMID[9917295]

☑ 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
GI50	2
IC50	58
Kd	2
MIC	123
Others	180

Activity Type	# Activity
Cell Line	7
Individual Protein	64
Organism	278
Others	14
SINGLE PROTEIN	2

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT109	Individual Protein	Cytochrome P450 3A4	Homo sapiens	IC50	=	136.0	nM	PMID[27789139]
NPT3159	Individual Protein	Cytochrome P450 17A1	Homo sapiens	IC50	=	1800.0	nM	PMID[27789139]
NPT441	Individual Protein	Cytochrome P450 19A1	Homo sapiens	IC50	=	1600.0	nM	PMID[29803730]
NPT109	Individual Protein	Cytochrome P450 3A4	Homo sapiens	IC50	=	146.0	nM	PMID[29803730]
NPT3159	Individual Protein	Cytochrome P450 17A1	Homo sapiens	IC50	=	48.0	nM	PMID[29803730]
NPT441	Individual Protein	Cytochrome P450 19A1	Homo sapiens	IC50	=	2600.0	nM	PMID[29137864]
NPT109	Individual Protein	Cytochrome P450 3A4	Homo sapiens	IC50	=	65.0	nM	PMID[29975529]
NPT109	Individual Protein	Cytochrome P450 3A4	Homo sapiens	IC50	=	100.0	nM	PMID[29291439]
NPT110	Individual Protein	Cytochrome P450 2D6	Homo sapiens	IC50	=	10.0	nM	PMID[29291439]
NPT109	Individual Protein	Cytochrome P450 3A4	Homo sapiens	IC50	=	29.6	nM	PMID[28835807]
NPT109	Individual Protein	Cytochrome P450 3A4	Homo sapiens	IC50	=	140.0	nM	PMID[28372935]
NPT441	Individual Protein	Cytochrome P450 19A1	Homo sapiens	IC50	=	951.48	nM	PMID[29525337]
NPT109	Individual Protein	Cytochrome P450 3A4	Homo sapiens	IC50	=	34.5	nM	PMID[29748145]
NPT109	Individual Protein	Cytochrome P450 3A4	Homo sapiens	Inhibition	=	99.32	%	PMID[30097366]
NPT886	Cell Line	NIH3T3	Mus musculus	IC50	=	396.0	ug.mL-1	PMID[29274492]
NPT109	Individual Protein	Cytochrome P450 3A4	Homo sapiens	IC50	=	140.0	nM	PMID[30108984]
NPT109	Individual Protein	Cytochrome P450 3A4	Homo sapiens	Inhibition	=	96.0	%	PMID[30099257]
NPT109	Individual Protein	Cytochrome P450 3A4	Homo sapiens	IC50	=	100.0	nM	PMID[31734022]
NPT109	Individual Protein	Cytochrome P450 3A4	Homo sapiens	IC50	=	17.0	nM	PMID[31710479]
NPT4023	Individual Protein	Cytochrome P450 3A5	Homo sapiens	Inhibition	=	100.0	%	PMID[31965799]
NPT109	Individual Protein	Cytochrome P450 3A4	Homo sapiens	Inhibition	=	100.0	%	PMID[31965799]
NPT4023	Individual Protein	Cytochrome P450 3A5	Homo sapiens	IC50	=	513.0	nM	PMID[31965799]
NPT4023	Individual Protein	Cytochrome P450 3A5	Homo sapiens	IC50	=	439.0	nM	PMID[31965799]
NPT4023	Individual Protein	Cytochrome P450 3A5	Homo sapiens	IC50	=	141.0	nM	PMID[31965799]
NPT4023	Individual Protein	Cytochrome P450 3A5	Homo sapiens	IC50	=	162.0	nM	PMID[31965799]
NPT109	Individual Protein	Cytochrome P450 3A4	Homo sapiens	IC50	=	117.0	nM	PMID[31965799]
NPT4023	Individual Protein	Cytochrome P450 3A5	Homo sapiens	Kd	=	3100.0	nM	PMID[31965799]
NPT109	Individual Protein	Cytochrome P450 3A4	Homo sapiens	Kd	=	900.0	nM	PMID[31965799]
NPT109	Individual Protein	Cytochrome P450 3A4	Homo sapiens	IC50	=	60.0	nM	PMID[30852383]
NPT109	Individual Protein	Cytochrome P450 3A4	Homo sapiens	IC50	=	60.0	nM	PMID[30925339]
NPT109	Individual Protein	Cytochrome P450 3A4	Homo sapiens	IC50	=	36.6	nM	PMID[32293182]
NPT109	Individual Protein	Cytochrome P450 3A4	Homo sapiens	IC50	=	140.0	nM	PMID[30568756]
NPT109	Individual Protein	Cytochrome P450 3A4	Homo sapiens	IC50	=	36.6	nM	PMID[30624934]
NPT109	Individual Protein	Cytochrome P450 3A4	Homo sapiens	Inhibition	=	98.4	%	PMID[30645113]
NPT109	Individual Protein	Cytochrome P450 3A4	Homo sapiens	IC50	=	18.3	nM	PMID[30721060]
NPT109	Individual Protein	Cytochrome P450 3A4	Homo sapiens	IC50	=	56.3	nM	PMID[30721060]
NPT208	Individual Protein	Cytochrome P450 1A2	Homo sapiens	Activity	=	92.5	%	PMID[30554954]
NPT240	Individual Protein	Cytochrome P450 2A6	Homo sapiens	Activity	=	91.8	%	PMID[30554954]
NPT627	Individual Protein	Cytochrome P450 2B6	Homo sapiens	Activity	=	84.1	%	PMID[30554954]
NPT628	Individual Protein	Cytochrome P450 2C8	Homo sapiens	Activity	=	95.6	%	PMID[30554954]
NPT212	Individual Protein	Cytochrome P450 2C9	Homo sapiens	Activity	=	85.0	%	PMID[30554954]
NPT213	Individual Protein	Cytochrome P450 2C19	Homo sapiens	Activity	=	85.8	%	PMID[30554954]
NPT110	Individual Protein	Cytochrome P450 2D6	Homo sapiens	Activity	>	100.0	%	PMID[30554954]
NPT241	Individual Protein	Cytochrome P450 2E1	Homo sapiens	Activity	=	98.1	%	PMID[30554954]
NPT109	Individual Protein	Cytochrome P450 3A4	Homo sapiens	Activity	=	35.7	%	PMID[30554954]
NPT109	Individual Protein	Cytochrome P450 3A4	Homo sapiens	IC50	=	37.5	nM	PMID[31935327]
NPT109	Individual Protein	Cytochrome P450 3A4	Homo sapiens	IC50	=	140.0	nM	PMID[30904783]
NPT109	Individual Protein	Cytochrome P450 3A4	Homo sapiens	IC50	=	400.0	nM	PMID[30615444]
NPT109	Individual Protein	Cytochrome P450 3A4	Homo sapiens	IC50	>	20000.0	nM	PMID[30624919]
NPT109	Individual Protein	Cytochrome P450 3A4	Homo sapiens	IC50	=	40.0	nM	PMID[31693857]
NPT109	Individual Protein	Cytochrome P450 3A4	Homo sapiens	IC50	=	200.0	nM	PMID[31257085]
NPT109	Individual Protein	Cytochrome P450 3A4	Homo sapiens	FC	=	1.1	n.a.	PMID[27397500]
NPT110	Individual Protein	Cytochrome P450 2D6	Homo sapiens	FC	=	0.5	n.a.	PMID[27397500]
NPT212	Individual Protein	Cytochrome P450 2C9	Homo sapiens	FC	=	1.4	n.a.	PMID[27397500]
NPT71	Cell Line	HEK293	Homo sapiens	CC50	>	10000.0	nM	DOI[10.6019/CHEMBL4296181]
NPT109	Individual Protein	Cytochrome P450 3A4	Homo sapiens	IC50	=	27.0	nM	PMID[32573250]
NPT109	Individual Protein	Cytochrome P450 3A4	Homo sapiens	IC50	=	37.5	nM	PMID[32897699]
NPT109	Individual Protein	Cytochrome P450 3A4	Homo sapiens	IC50	=	11.0	nM	PMID[33280384]
NPT109	Individual Protein	Cytochrome P450 3A4	Homo sapiens	Inhibition	=	72.0	%	PMID[27933959]
NPT109	Individual Protein	Cytochrome P450 3A4	Homo sapiens	IC50	=	240.0	nM	PMID[30721053]
NPT6124	Individual Protein	Cytochrome P450 24A1	Homo sapiens	IC50	=	300.0	nM	PMID[32870008]
NPT109	Individual Protein	Cytochrome P450 3A4	Homo sapiens	Inhibition	=	100.0	%	PMID[26739776]
NPT858	Cell Line	LNCaP	Homo sapiens	Inhibition	=	82.7	%	PMID[27423983]
NPT858	Cell Line	LNCaP	Homo sapiens	Inhibition	=	76.0	%	PMID[27423983]
NPT858	Cell Line	LNCaP	Homo sapiens	Inhibition	=	68.2	%	PMID[27423983]
NPT858	Cell Line	LNCaP	Homo sapiens	GI50	=	25000.0	nM	PMID[27423983]
NPT306	Cell Line	PC-3	Homo sapiens	GI50	=	11700.0	nM	PMID[27423983]
NPT109	Individual Protein	Cytochrome P450 3A4	Homo sapiens	IC50	=	69.0	nM	PMID[32666789]
NPT109	Individual Protein	Cytochrome P450 3A4	Homo sapiens	IC50	=	21.7	nM	PMID[32480301]
NPT27	Others	Unspecified		Ratio IC50	=	0.076	n.a.	PMID[27789139]
NPT841	Organism	Leishmania major	Leishmania major	IC50	=	12.8	ug.mL-1	PMID[28456033]
NPT634	Organism	Leishmania amazonensis	Leishmania amazonensis	IC50	=	3140.0	nM	PMID[28456033]
NPT633	Organism	Leishmania donovani	Leishmania donovani	IC50	=	550.0	nM	PMID[28456033]
NPT841	Organism	Leishmania major	Leishmania major	IC50	=	550.0	nM	PMID[28456033]
NPT634	Organism	Leishmania amazonensis	Leishmania amazonensis	IC50	=	550.0	nM	PMID[28456033]
NPT1208	Organism	Leishmania braziliensis	Leishmania braziliensis	MIC	=	30.0	nM	PMID[28456033]
NPT842	Organism	Leishmania mexicana	Leishmania mexicana	Activity	=	50.0	%	PMID[28456033]
NPT3697	Organism	Leishmania tropica	Leishmania tropica	Activity	=	85.0	%	PMID[28456033]
NPT2	Others	Unspecified		Ratio IC50	=	3.0	n.a.	PMID[29803730]
NPT2	Others	Unspecified		Ratio IC50	=	33.0	n.a.	PMID[29803730]
NPT21	Organism	Aspergillus niger	Aspergillus niger	MIC	=	135.6	ug.mL-1	PMID[28734245]
NPT20	Organism	Candida albicans	Candida albicans	MIC	=	62.2	ug.mL-1	PMID[28734245]
NPT634	Organism	Leishmania amazonensis	Leishmania amazonensis	IC50	=	12500.0	nM	PMID[28988624]
NPT634	Organism	Leishmania amazonensis	Leishmania amazonensis	IC50	=	29800.0	nM	PMID[28988624]
NPT634	Organism	Leishmania amazonensis	Leishmania amazonensis	IC50	=	164100.0	nM	PMID[28988624]
NPT20	Organism	Candida albicans	Candida albicans	MIC95	=	0.25	uM	PMID[29648811]
NPT20	Organism	Candida albicans	Candida albicans	MIC95	>	64.0	uM	PMID[29648811]
NPT20	Organism	Candida albicans	Candida albicans	MIC95	=	0.5	uM	PMID[29648811]
NPT20	Organism	Candida albicans	Candida albicans	MIC95	=	64.0	uM	PMID[29648811]
NPT20	Organism	Candida albicans	Candida albicans	MIC95	=	32.0	uM	PMID[29648811]
NPT186	Organism	Candida tropicalis	Candida tropicalis	MIC95	=	0.25	uM	PMID[29648811]
NPT187	Organism	Issatchenkia orientalis	Pichia kudriavzevii	MIC95	=	1.0	uM	PMID[29648811]
NPT188	Organism	Candida parapsilosis	Candida parapsilosis	MIC95	=	0.25	uM	PMID[29648811]
NPT20	Organism	Candida albicans	Candida albicans	MFC99.9	=	1.0	uM	PMID[29648811]
NPT20	Organism	Candida albicans	Candida albicans	MFC99.9	>	64.0	uM	PMID[29648811]
NPT20	Organism	Candida albicans	Candida albicans	MFC99.9	=	2.0	uM	PMID[29648811]
NPT20	Organism	Candida albicans	Candida albicans	MFC99.9	=	64.0	uM	PMID[29648811]
NPT186	Organism	Candida tropicalis	Candida tropicalis	MFC99.9	=	1.0	uM	PMID[29648811]
NPT187	Organism	Issatchenkia orientalis	Pichia kudriavzevii	MFC99.9	=	1.0	uM	PMID[29648811]
NPT188	Organism	Candida parapsilosis	Candida parapsilosis	MFC99.9	=	1.0	uM	PMID[29648811]
NPT20	Organism	Candida albicans	Candida albicans	MIC	=	250.0	nM	PMID[29648811]
NPT20	Organism	Candida albicans	Candida albicans	MIC	=	500.0	nM	PMID[29648811]
NPT20	Organism	Candida albicans	Candida albicans	MIC95	=	1.0	uM	PMID[29648811]
NPT20	Organism	Candida albicans	Candida albicans	MIC	=	2.0	ug.mL-1	PMID[28963991]
NPT554	Organism	Candida glabrata	Candida glabrata	MIC	=	2.0	ug.mL-1	PMID[28963991]
NPT186	Organism	Candida tropicalis	Candida tropicalis	MIC	=	2.0	ug.mL-1	PMID[28963991]
NPT187	Organism	Issatchenkia orientalis	Pichia kudriavzevii	MIC	=	4.0	ug.mL-1	PMID[28963991]
NPT188	Organism	Candida parapsilosis	Candida parapsilosis	MIC	=	2.0	ug.mL-1	PMID[28963991]
NPT3700	Organism	Candida sake	Candida sake	MIC	=	4.0	ug.mL-1	PMID[28963991]
NPT3695	Organism	Penicillium funiculosum	Penicillium funiculosum	IZ	=	22.0	mm	PMID[28835348]
NPT21	Organism	Aspergillus niger	Aspergillus niger	IZ	=	18.0	mm	PMID[28835348]
NPT637	Organism	Fusarium oxysporum	Fusarium oxysporum	IZ	=	20.0	mm	PMID[28835348]
NPT3695	Organism	Penicillium funiculosum	Penicillium funiculosum	MIC	=	25.0	ug.mL-1	PMID[28835348]
NPT21	Organism	Aspergillus niger	Aspergillus niger	MIC	=	12.5	ug.mL-1	PMID[28835348]
NPT637	Organism	Fusarium oxysporum	Fusarium oxysporum	MIC	=	12.5	ug.mL-1	PMID[28835348]
NPT6927	Organism	Penicillium verrucosum	Penicillium verrucosum	MFC99.5	=	94.0	10'-2microM	PMID[30107969]
NPT6927	Organism	Penicillium verrucosum	Penicillium verrucosum	MIC	=	376.0	nM	PMID[30107969]
NPT20	Organism	Candida albicans	Candida albicans	MFC99.5	=	94.0	10'-2microM	PMID[30107969]
NPT20	Organism	Candida albicans	Candida albicans	MIC	=	376.0	nM	PMID[30107969]
NPT6344	Organism	Penicillium ochrochloron	Penicillium ochrochloron	MFC99.5	=	380.0	10'-2microM	PMID[30107969]
NPT6344	Organism	Penicillium ochrochloron	Penicillium ochrochloron	MIC	=	3800.0	nM	PMID[30107969]
NPT3695	Organism	Penicillium funiculosum	Penicillium funiculosum	MFC99.5	=	95.0	10'-2microM	PMID[30107969]
NPT3695	Organism	Penicillium funiculosum	Penicillium funiculosum	MIC	=	380.0	nM	PMID[30107969]
NPT2567	Organism	Trichoderma viride	Hypocrea rufa	MFC99.5	=	570.0	10'-2microM	PMID[30107969]
NPT2567	Organism	Trichoderma viride	Hypocrea rufa	MIC	=	4750.0	nM	PMID[30107969]
NPT21	Organism	Aspergillus niger	Aspergillus niger	MFC99.5	=	95.0	10'-2microM	PMID[30107969]
NPT21	Organism	Aspergillus niger	Aspergillus niger	MIC	=	380.0	nM	PMID[30107969]
NPT3176	Organism	Aspergillus ochraceus	Aspergillus ochraceus	MFC99.5	=	95.0	10'-2microM	PMID[30107969]
NPT3176	Organism	Aspergillus ochraceus	Aspergillus ochraceus	MIC	=	380.0	nM	PMID[30107969]
NPT3650	Organism	Aspergillus versicolor	Aspergillus versicolor	MFC99.5	=	380.0	10'-2microM	PMID[30107969]
NPT3650	Organism	Aspergillus versicolor	Aspergillus versicolor	MIC	=	2850.0	nM	PMID[30107969]
NPT87	Organism	Aspergillus fumigatus	Aspergillus fumigatus	MFC99.5	=	95.0	10'-2microM	PMID[30107969]
NPT87	Organism	Aspergillus fumigatus	Aspergillus fumigatus	MIC	=	380.0	nM	PMID[30107969]
NPT21	Organism	Aspergillus niger	Aspergillus niger	IZ	=	31.0	mm	PMID[29227929]
NPT21	Organism	Aspergillus niger	Aspergillus niger	IZ	=	33.0	mm	PMID[29227929]
NPT21	Organism	Aspergillus niger	Aspergillus niger	IZ	=	36.0	mm	PMID[29227929]
NPT2242	Organism	Penicillium chrysogenum	Penicillium chrysogenum	IZ	=	35.0	mm	PMID[29227929]
NPT2242	Organism	Penicillium chrysogenum	Penicillium chrysogenum	IZ	=	36.0	mm	PMID[29227929]
NPT2242	Organism	Penicillium chrysogenum	Penicillium chrysogenum	IZ	=	38.0	mm	PMID[29227929]
NPT21	Organism	Aspergillus niger	Aspergillus niger	MIC	=	6.25	ug.mL-1	PMID[29227929]
NPT2242	Organism	Penicillium chrysogenum	Penicillium chrysogenum	MIC	=	12.5	ug.mL-1	PMID[29227929]
NPT20	Organism	Candida albicans	Candida albicans	MIC90	=	62.5	ug.mL-1	PMID[29274492]
NPT554	Organism	Candida glabrata	Candida glabrata	MIC90	=	62.5	ug.mL-1	PMID[29274492]
NPT187	Organism	Issatchenkia orientalis	Pichia kudriavzevii	MIC90	=	1.565	ug.mL-1	PMID[29274492]
NPT188	Organism	Candida parapsilosis	Candida parapsilosis	MIC90	=	1.565	ug.mL-1	PMID[29274492]
NPT20	Organism	Candida albicans	Candida albicans	Activity	=	35.3	%	PMID[29274492]
NPT20	Organism	Candida albicans	Candida albicans	Activity	=	1.1	%	PMID[29274492]
NPT20	Organism	Candida albicans	Candida albicans	Activity	=	11.2	%	PMID[29274492]
NPT20	Organism	Candida albicans	Candida albicans	Activity	=	52.4	%	PMID[29274492]
NPT554	Organism	Candida glabrata	Candida glabrata	Activity	=	23.7	%	PMID[29274492]
NPT554	Organism	Candida glabrata	Candida glabrata	Activity	=	0.1	%	PMID[29274492]
NPT554	Organism	Candida glabrata	Candida glabrata	Activity	=	4.1	%	PMID[29274492]
NPT554	Organism	Candida glabrata	Candida glabrata	Activity	=	72.0	%	PMID[29274492]
NPT187	Organism	Issatchenkia orientalis	Pichia kudriavzevii	Activity	=	23.8	%	PMID[29274492]
NPT187	Organism	Issatchenkia orientalis	Pichia kudriavzevii	Activity	=	0.3	%	PMID[29274492]
NPT187	Organism	Issatchenkia orientalis	Pichia kudriavzevii	Activity	=	8.3	%	PMID[29274492]
NPT187	Organism	Issatchenkia orientalis	Pichia kudriavzevii	Activity	=	67.7	%	PMID[29274492]
NPT188	Organism	Candida parapsilosis	Candida parapsilosis	Activity	=	27.0	%	PMID[29274492]
NPT188	Organism	Candida parapsilosis	Candida parapsilosis	Activity	=	0.5	%	PMID[29274492]
NPT188	Organism	Candida parapsilosis	Candida parapsilosis	Activity	=	15.2	%	PMID[29274492]
NPT188	Organism	Candida parapsilosis	Candida parapsilosis	Activity	=	57.3	%	PMID[29274492]
NPT21	Organism	Aspergillus niger	Aspergillus niger	IZ	=	29.0	mm	PMID[29310025]
NPT21	Organism	Aspergillus niger	Aspergillus niger	IZ	=	31.0	mm	PMID[29310025]
NPT21	Organism	Aspergillus niger	Aspergillus niger	IZ	=	34.0	mm	PMID[29310025]
NPT21	Organism	Aspergillus niger	Aspergillus niger	IZ	=	37.0	mm	PMID[29310025]
NPT2242	Organism	Penicillium chrysogenum	Penicillium chrysogenum	IZ	=	34.0	mm	PMID[29310025]
NPT2242	Organism	Penicillium chrysogenum	Penicillium chrysogenum	IZ	=	36.0	mm	PMID[29310025]
NPT2242	Organism	Penicillium chrysogenum	Penicillium chrysogenum	IZ	=	37.0	mm	PMID[29310025]
NPT2242	Organism	Penicillium chrysogenum	Penicillium chrysogenum	IZ	=	39.0	mm	PMID[29310025]
NPT21	Organism	Aspergillus niger	Aspergillus niger	MIC	=	6.25	ug	PMID[29310025]
NPT2242	Organism	Penicillium chrysogenum	Penicillium chrysogenum	MIC	=	12.5	ug	PMID[29310025]
NPT87	Organism	Aspergillus fumigatus	Aspergillus fumigatus	MIC	=	38.0	10'-2 umol/ml	PMID[30108732]
NPT87	Organism	Aspergillus fumigatus	Aspergillus fumigatus	MFC99.5	=	95.0	10'-2 umol/ml	PMID[30108732]
NPT3650	Organism	Aspergillus versicolor	Aspergillus versicolor	MIC	=	38.0	10'-2 umol/ml	PMID[30108732]
NPT3650	Organism	Aspergillus versicolor	Aspergillus versicolor	MFC99.5	=	95.0	10'-2 umol/ml	PMID[30108732]
NPT3176	Organism	Aspergillus ochraceus	Aspergillus ochraceus	MIC	=	28.0	10'-2 umol/ml	PMID[30108732]
NPT3176	Organism	Aspergillus ochraceus	Aspergillus ochraceus	MFC99.5	=	38.0	10'-2 umol/ml	PMID[30108732]
NPT21	Organism	Aspergillus niger	Aspergillus niger	MIC	=	38.0	10'-2 umol/ml	PMID[30108732]
NPT21	Organism	Aspergillus niger	Aspergillus niger	MFC99.5	=	95.0	10'-2 umol/ml	PMID[30108732]
NPT2567	Organism	Trichoderma viride	Hypocrea rufa	MIC	=	190.0	10'-2 umol/ml	PMID[30108732]
NPT2567	Organism	Trichoderma viride	Hypocrea rufa	MFC99.5	=	285.0	10'-2 umol/ml	PMID[30108732]
NPT3695	Organism	Penicillium funiculosum	Penicillium funiculosum	MIC	=	38.0	10'-2 umol/ml	PMID[30108732]
NPT3695	Organism	Penicillium funiculosum	Penicillium funiculosum	MFC99.5	=	95.0	10'-2 umol/ml	PMID[30108732]
NPT6344	Organism	Penicillium ochrochloron	Penicillium ochrochloron	MIC	=	190.0	10'-2 umol/ml	PMID[30108732]
NPT6344	Organism	Penicillium ochrochloron	Penicillium ochrochloron	MFC99.5	=	285.0	10'-2 umol/ml	PMID[30108732]
NPT20	Organism	Candida albicans	Candida albicans	MIC	=	38.0	10'-2 umol/ml	PMID[30108732]
NPT20	Organism	Candida albicans	Candida albicans	MFC99.5	=	56.0	10'-2 umol/ml	PMID[30108732]
NPT87	Organism	Aspergillus fumigatus	Aspergillus fumigatus	MIC	=	38.0	10'-2mmol/ml	PMID[30108976]
NPT87	Organism	Aspergillus fumigatus	Aspergillus fumigatus	MFC	=	95.0	10'-2mmol/ml	PMID[30108976]
NPT3650	Organism	Aspergillus versicolor	Aspergillus versicolor	MFC	=	380.0	10'-2mmol/ml	PMID[30108976]
NPT3650	Organism	Aspergillus versicolor	Aspergillus versicolor	MIC	=	285.0	10'-2mmol/ml	PMID[30108976]
NPT3176	Organism	Aspergillus ochraceus	Aspergillus ochraceus	MIC	=	38.0	10'-2mmol/ml	PMID[30108976]
NPT3176	Organism	Aspergillus ochraceus	Aspergillus ochraceus	MFC	=	95.0	10'-2mmol/ml	PMID[30108976]
NPT21	Organism	Aspergillus niger	Aspergillus niger	MIC	=	38.0	10'-2mmol/ml	PMID[30108976]
NPT21	Organism	Aspergillus niger	Aspergillus niger	MFC	=	95.0	10'-2mmol/ml	PMID[30108976]
NPT2567	Organism	Trichoderma viride	Hypocrea rufa	MIC	=	475.0	10'-2mmol/ml	PMID[30108976]
NPT2567	Organism	Trichoderma viride	Hypocrea rufa	MFC	=	570.0	10'-2mmol/ml	PMID[30108976]
NPT3695	Organism	Penicillium funiculosum	Penicillium funiculosum	MIC	=	38.0	10'-2mmol/ml	PMID[30108976]
NPT3695	Organism	Penicillium funiculosum	Penicillium funiculosum	MFC	=	95.0	10'-2mmol/ml	PMID[30108976]
NPT6344	Organism	Penicillium ochrochloron	Penicillium ochrochloron	MIC	=	380.0	10'-2mmol/ml	PMID[30108976]
NPT6344	Organism	Penicillium ochrochloron	Penicillium ochrochloron	MFC	=	380.0	10'-2mmol/ml	PMID[30108976]
NPT23783	ORGANISM	Penicillium cyclopium	Penicillium cyclopium	MIC	=	38.0	10'-2mmol/ml	PMID[30108976]
NPT23783	ORGANISM	Penicillium cyclopium	Penicillium cyclopium	MFC	=	94.0	10'-2mmol/ml	PMID[30108976]
NPT15189	ORGANISM	Alternaria fragaria	Alternaria fragaria	MIC	=	0.78	ug.mL-1	PMID[30702286]
NPT5409	Organism	Corynespora cassiicola	Corynespora cassiicola	MIC	=	0.78	ug.mL-1	PMID[30702286]
NPT962	Organism	Alternaria alternata	Alternaria alternata	MIC	=	0.78	ug.mL-1	PMID[30702286]
NPT635	Organism	Botryotinia fuckeliana	Botryotinia fuckeliana	MIC	=	0.78	ug.mL-1	PMID[30702286]
NPT2	Others	Unspecified		MIC	=	0.78	ug.mL-1	PMID[30702286]
NPT1503	Organism	Verticillium dahliae	Verticillium dahliae	MIC	=	0.78	ug.mL-1	PMID[30702286]
NPT638	Organism	Sclerotinia sclerotiorum	Sclerotinia sclerotiorum	MIC	=	0.78	ug.mL-1	PMID[30702286]
NPT15373	ORGANISM	Alternaria brassicicola	Alternaria brassicicola	MIC	=	3.1	ug.mL-1	PMID[30724084]
NPT950	Organism	Botryosphaeria dothidea	Botryosphaeria dothidea	MIC	=	3.1	ug.mL-1	PMID[30724084]
NPT637	Organism	Fusarium oxysporum	Fusarium oxysporum	MIC	=	6.3	ug.mL-1	PMID[30724084]
NPT79	Organism	Bacillus subtilis	Bacillus subtilis	MIC	=	100.0	ug.mL-1	PMID[31605865]
NPT20	Organism	Candida albicans	Candida albicans	MIC	=	100.0	ug.mL-1	PMID[31605865]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	IZ	=	23.0	mm	PMID[31605865]
NPT314	Organism	Bacillus cereus	Bacillus cereus	IZ	=	23.0	mm	PMID[31605865]
NPT19	Organism	Escherichia coli	Escherichia coli	IZ	=	23.0	mm	PMID[31605865]
NPT18	Organism	Pseudomonas aeruginosa	Pseudomonas aeruginosa	IZ	=	23.0	mm	PMID[31605865]
NPT20	Organism	Candida albicans	Candida albicans	IZ	=	23.0	mm	PMID[31605865]
NPT21	Organism	Aspergillus niger	Aspergillus niger	IZ	=	23.0	mm	PMID[31605865]
NPT79	Organism	Bacillus subtilis	Bacillus subtilis	IZ	=	23.0	mm	PMID[31605865]
NPT87	Organism	Aspergillus fumigatus	Aspergillus fumigatus	IZ	=	23.0	mm	PMID[31605865]
NPT2	Others	Unspecified		IC50	=	6400.0	nM	PMID[32150677]
NPT330	Organism	Trichophyton mentagrophytes	Trichophyton mentagrophytes	MIC	=	7600.0	nM	PMID[30746069]
NPT20	Organism	Candida albicans	Candida albicans	MIC	=	7600.0	nM	PMID[30746069]
NPT2	Others	Unspecified		MIC	=	15200.0	nM	PMID[30746069]
NPT20	Organism	Candida albicans	Candida albicans	MIC	=	15200.0	nM	PMID[30746069]
NPT27	Others	Unspecified		Ratio	=	2.4	n.a.	PMID[31732255]
NPT27	Others	Unspecified		Ratio	=	2.3	n.a.	PMID[31732255]
NPT27	Others	Unspecified		Ratio	=	5.5	n.a.	PMID[31732255]
NPT27	Others	Unspecified		Ratio	=	0.27	n.a.	PMID[31732255]
NPT20	Organism	Candida albicans	Candida albicans	IZ	=	26.0	mm	PMID[30904780]
NPT21	Organism	Aspergillus niger	Aspergillus niger	IZ	=	23.0	mm	PMID[30904780]
NPT20	Organism	Candida albicans	Candida albicans	IZ	=	24.0	mm	PMID[30904780]
NPT87	Organism	Aspergillus fumigatus	Aspergillus fumigatus	IZ	=	23.0	mm	PMID[30904780]
NPT20	Organism	Candida albicans	Candida albicans	MIC	=	25.0	ug.mL-1	PMID[30904780]
NPT554	Organism	Candida glabrata	Candida glabrata	MIC	=	25.0	ug.mL-1	PMID[30904780]
NPT186	Organism	Candida tropicalis	Candida tropicalis	MIC	=	25.0	ug.mL-1	PMID[30904780]
NPT87	Organism	Aspergillus fumigatus	Aspergillus fumigatus	MIC	=	16.6	ug.mL-1	PMID[30909021]
NPT3611	Organism	Absidia corymbifera	Lichtheimia corymbifera	MIC	=	16.6	ug.mL-1	PMID[30909021]
NPT87	Organism	Aspergillus fumigatus	Aspergillus fumigatus	MIC	=	380.0	nM	PMID[31078867]
NPT87	Organism	Aspergillus fumigatus	Aspergillus fumigatus	MFC	=	95.0	10'-2microM	PMID[31078867]
NPT3650	Organism	Aspergillus versicolor	Aspergillus versicolor	MIC	=	2850.0	nM	PMID[31078867]
NPT3650	Organism	Aspergillus versicolor	Aspergillus versicolor	MFC	=	380.0	10'-2microM	PMID[31078867]
NPT3176	Organism	Aspergillus ochraceus	Aspergillus ochraceus	MIC	=	380.0	nM	PMID[31078867]
NPT3176	Organism	Aspergillus ochraceus	Aspergillus ochraceus	MFC	=	95.0	10'-2microM	PMID[31078867]
NPT21	Organism	Aspergillus niger	Aspergillus niger	MIC	=	380.0	nM	PMID[31078867]
NPT21	Organism	Aspergillus niger	Aspergillus niger	MFC	=	95.0	10'-2microM	PMID[31078867]
NPT2567	Organism	Trichoderma viride	Hypocrea rufa	MIC	=	4750.0	nM	PMID[31078867]
NPT2567	Organism	Trichoderma viride	Hypocrea rufa	MFC	=	570.0	10'-2microM	PMID[31078867]
NPT6344	Organism	Penicillium ochrochloron	Penicillium ochrochloron	MIC	=	380.0	nM	PMID[31078867]
NPT6344	Organism	Penicillium ochrochloron	Penicillium ochrochloron	MFC	=	95.0	10'-2microM	PMID[31078867]
NPT2	Others	Unspecified		MIC	=	3800.0	nM	PMID[31078867]
NPT2	Others	Unspecified		MFC	=	380.0	10'-2microM	PMID[31078867]
NPT23783	ORGANISM	Penicillium cyclopium	Penicillium cyclopium	MIC	=	380.0	nM	PMID[31078867]
NPT23783	ORGANISM	Penicillium cyclopium	Penicillium cyclopium	MFC	=	57.0	10'-2microM	PMID[31078867]
NPT634	Organism	Leishmania amazonensis	Leishmania amazonensis	IC50	=	2700.0	nM	PMID[31514064]
NPT634	Organism	Leishmania amazonensis	Leishmania amazonensis	IC50	=	6800.0	nM	PMID[31514064]
NPT20	Organism	Candida albicans	Candida albicans	IZ	=	28.0	mm	PMID[27476145]
NPT5050	Organism	Malassezia pachydermatis	Malassezia pachydermatis	IZ	=	26.0	mm	PMID[27476145]
NPT20	Organism	Candida albicans	Candida albicans	MIC	=	25000.0	nM	PMID[27476145]
NPT20	Organism	Candida albicans	Candida albicans	MIC90	=	0.25	ug.mL-1	PMID[31257085]
NPT20	Organism	Candida albicans	Candida albicans	MIC	=	156.3	nM	DOI[10.6019/CHEMBL4296181]
NPT85	Organism	Filobasidiella neoformans	Cryptococcus neoformans	MIC	=	2500.0	nM	DOI[10.6019/CHEMBL4296181]
NPT19	Organism	Escherichia coli	Escherichia coli	MIC	>	10000.0	nM	DOI[10.6019/CHEMBL4296181]
NPT173	Organism	Klebsiella pneumoniae	Klebsiella pneumoniae	MIC	>	10000.0	nM	DOI[10.6019/CHEMBL4296181]
NPT18	Organism	Pseudomonas aeruginosa	Pseudomonas aeruginosa	MIC	>	10000.0	nM	DOI[10.6019/CHEMBL4296181]
NPT747	Organism	Acinetobacter baumannii	Acinetobacter baumannii	MIC	>	10000.0	nM	DOI[10.6019/CHEMBL4296181]
NPT2922	Organism	Staphylococcus aureus subsp. aureus	Staphylococcus aureus subsp. aureus	MIC	>	10000.0	nM	DOI[10.6019/CHEMBL4296181]
NPT20	Organism	Candida albicans	Candida albicans	MIC	=	0.78	ug.mL-1	PMID[32243151]
NPT4635	Organism	Colletotrichum truncatum	Colletotrichum truncatum	MIC	=	0.19	ug.mL-1	PMID[32243151]
NPT2	Others	Unspecified		MIC	=	0.39	ug.mL-1	PMID[32243151]
NPT17451	ORGANISM	Pestalotiopsis calabae	Pestalotiopsis calabae	MIC	=	0.78	ug.mL-1	PMID[32243151]
NPT554	Organism	Candida glabrata	Candida glabrata	MIC	=	15060.0	nM	PMID[31870647]
NPT330	Organism	Trichophyton mentagrophytes	Trichophyton mentagrophytes	MIC	=	7300.0	nM	PMID[32386856]
NPT330	Organism	Trichophyton mentagrophytes	Trichophyton mentagrophytes	MFC	=	16.6	uM	PMID[32386856]
NPT20	Organism	Candida albicans	Candida albicans	MIC	=	7300.0	nM	PMID[32386856]
NPT20	Organism	Candida albicans	Candida albicans	MFC	=	16.6	uM	PMID[32386856]
NPT3594	Organism	Galactomyces geotrichum	Galactomyces geotrichum	MIC50	=	1.5	ug.mL-1	PMID[32386979]
NPT3153	Organism	Kluyveromyces marxianus	Kluyveromyces marxianus	MIC50	=	9.6	ug.mL-1	PMID[32386979]
NPT186	Organism	Candida tropicalis	Candida tropicalis	MIC50	=	15.9	ug.mL-1	PMID[32386979]
NPT713	Individual Protein	Bile salt export pump	Homo sapiens	IC50	=	3400.0	nM	PMID[32511920]
NPT27	Others	Unspecified		Activity	=	400.0	mg	PMID[32511920]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	IC50	=	200.0	nM	PMID[33479627]
NPT87	Organism	Aspergillus fumigatus	Aspergillus fumigatus	MIC	=	380000.0	nM	PMID[32738986]
NPT3650	Organism	Aspergillus versicolor	Aspergillus versicolor	MIC	=	380000.0	nM	PMID[32738986]
NPT3176	Organism	Aspergillus ochraceus	Aspergillus ochraceus	MIC	=	280000.0	nM	PMID[32738986]
NPT21	Organism	Aspergillus niger	Aspergillus niger	MIC	=	380000.0	nM	PMID[32738986]
NPT2567	Organism	Trichoderma viride	Hypocrea rufa	MIC	=	1880000.0	nM	PMID[32738986]
NPT3695	Organism	Penicillium funiculosum	Penicillium funiculosum	MIC	=	380000.0	nM	PMID[32738986]
NPT6344	Organism	Penicillium ochrochloron	Penicillium ochrochloron	MIC	=	1880000.0	nM	PMID[32738986]
NPT23783	ORGANISM	Penicillium cyclopium	Penicillium cyclopium	MIC	=	380000.0	nM	PMID[32738986]
NPT87	Organism	Aspergillus fumigatus	Aspergillus fumigatus	MFC	=	0.94	mM	PMID[32738986]
NPT3650	Organism	Aspergillus versicolor	Aspergillus versicolor	MFC	=	0.94	mM	PMID[32738986]
NPT3176	Organism	Aspergillus ochraceus	Aspergillus ochraceus	MFC	=	0.38	mM	PMID[32738986]
NPT21	Organism	Aspergillus niger	Aspergillus niger	MFC	=	0.94	mM	PMID[32738986]
NPT2567	Organism	Trichoderma viride	Hypocrea rufa	MFC	=	2.82	mM	PMID[32738986]
NPT3695	Organism	Penicillium funiculosum	Penicillium funiculosum	MFC	=	0.94	mM	PMID[32738986]
NPT6344	Organism	Penicillium ochrochloron	Penicillium ochrochloron	MFC	=	2.82	mM	PMID[32738986]
NPT23783	ORGANISM	Penicillium cyclopium	Penicillium cyclopium	MFC	=	0.57	mM	PMID[32738986]
NPT20	Organism	Candida albicans	Candida albicans	MIC	=	31.25	ug.mL-1	PMID[33316690]
NPT554	Organism	Candida glabrata	Candida glabrata	MIC	=	125.0	ug.mL-1	PMID[33316690]
NPT187	Organism	Issatchenkia orientalis	Pichia kudriavzevii	MIC	=	7.8	ug.mL-1	PMID[33316690]
NPT186	Organism	Candida tropicalis	Candida tropicalis	MIC	=	31.25	ug.mL-1	PMID[33316690]
NPT20	Organism	Candida albicans	Candida albicans	MIC	>	500.0	ug.mL-1	PMID[33316690]
NPT20	Organism	Candida albicans	Candida albicans	MIC	=	62.3	ug.mL-1	PMID[33316690]
NPT20	Organism	Candida albicans	Candida albicans	MIC	=	0.97	ug.mL-1	PMID[33316690]
NPT20	Organism	Candida albicans	Candida albicans	MIC	=	1.95	ug.mL-1	PMID[33316690]
NPT20	Organism	Candida albicans	Candida albicans	MIC	=	3.9	ug.mL-1	PMID[33316690]
NPT20	Organism	Candida albicans	Candida albicans	MIC	=	7.8	ug.mL-1	PMID[33316690]
NPT20	Organism	Candida albicans	Candida albicans	MIC	=	15.6	ug.mL-1	PMID[33316690]
NPT20	Organism	Candida albicans	Candida albicans	MFC99.9	=	125.0	ug ml-1	PMID[33316690]
NPT554	Organism	Candida glabrata	Candida glabrata	MFC99.9	>	500.0	ug ml-1	PMID[33316690]
NPT187	Organism	Issatchenkia orientalis	Pichia kudriavzevii	MFC99.9	=	7.8	ug ml-1	PMID[33316690]
NPT186	Organism	Candida tropicalis	Candida tropicalis	MFC99.9	=	62.5	ug ml-1	PMID[33316690]
NPT20	Organism	Candida albicans	Candida albicans	MFC99.9	>	500.0	ug ml-1	PMID[33316690]
NPT20	Organism	Candida albicans	Candida albicans	MFC99.9	=	3.9	ug ml-1	PMID[33316690]
NPT20	Organism	Candida albicans	Candida albicans	MFC99.9	=	7.8	ug ml-1	PMID[33316690]
NPT20	Organism	Candida albicans	Candida albicans	MFC99.9	=	250.0	ug ml-1	PMID[33316690]
NPT20	Organism	Candida albicans	Candida albicans	MFC99.9	=	62.5	ug ml-1	PMID[33316690]
NPT20	Organism	Candida albicans	Candida albicans	MFC99.9	=	500.0	ug ml-1	PMID[33316690]
NPT27090	ORGANISM	Trichoderma reesei	Trichoderma reesei	IZ	=	24.0	mm	PMID[28835348]
NPT27090	ORGANISM	Trichoderma reesei	Trichoderma reesei	MIC	=	25.0	ug.mL-1	PMID[28835348]
NPT27543	SINGLE PROTEIN	Heme oxygenase 1	Rattus norvegicus	IC50	=	300.0	nM	PMID[31550661]
NPT27544	SINGLE PROTEIN	Heme oxygenase 2	Rattus norvegicus	IC50	=	7000.0	nM	PMID[31550661]

☑ 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 NPC479026 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	611
0.1-0.2	4323
0.2-0.3	13160
0.3-0.4	14641
0.4-0.5	7411
0.5-0.6	2383
0.6-0.7	157
0.7-0.8	6
0.8-0.85	0
0.85-0.9	2
0.9-0.95	0
0.95-1	3

Similarity Score	Similarity Level	Natural Product ID

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 NPC479026 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	285
0.1-0.2	677
0.2-0.3	935
0.3-0.4	1687
0.4-0.5	3099
0.5-0.6	1940
0.6-0.7	493
0.7-0.8	28
0.8-0.85	0
0.85-0.9	4
0.9-0.95	0
0.95-1	2

Similarity Score	Similarity Level	Drug ID	Developmental Stage

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