NPASS Compound

Structure

NPC486161 OpenBabel06302215302D 85 86 0 0 1 0 0 0 0 0999 V2000 -3.2459 6.9131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2483 6.8448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8085 5.9467 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3665 5.1168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8109 5.8785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3711 4.9803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6265 4.9121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1845 5.7420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7447 6.6401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3027 7.4700 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3004 7.4017 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8583 8.2316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8560 8.1634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2957 7.2653 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7401 6.5036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1822 5.6737 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6219 4.7756 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6196 4.7074 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1775 5.5372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0593 3.8092 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0640 3.9457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0663 4.0140 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5083 3.1841 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4893 3.2523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9291 4.1504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9267 4.2187 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9481 2.2859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3902 1.4561 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8299 0.5579 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7795 0.8713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7785 0.9168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7527 0.6911 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6299 0.2109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3450 -0.4881 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.1349 0.1252 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.0609 -0.2522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9987 1.1159 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8450 -1.3541 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0928 -2.3229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0700 -3.3226 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.0574 -3.4813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6884 -2.7056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6758 -2.8643 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7784 -4.2792 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2395 -5.1215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4933 -5.7873 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.0512 -6.6172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0489 -6.5489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6068 -7.3788 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5952 -6.2270 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6117 -6.4081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6158 -6.3172 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3902 -7.2914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1210 -7.9739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8953 -8.9481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0775 -7.6823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6815 -5.9610 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1222 -5.3658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7354 -4.5760 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6015 -5.0760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4675 -4.5760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3335 -5.0760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1995 -4.5760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1995 -3.5760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3335 -3.0760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4675 -3.5760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1129 -3.6499 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2264 -2.6564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0678 -1.6690 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0243 -1.3774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2500 -0.4032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5191 0.2793 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6486 -0.7611 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6657 0.7462 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2262 -2.6336 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8212 -6.0809 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6572 -7.4071 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0006 -5.7701 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0863 -2.2093 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2250 1.0146 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9458 2.2177 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5037 3.0476 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7378 6.4354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2529 6.7083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 1 0 0 0 3 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 8 9 1 0 0 0 0 9 10 2 3 0 0 0 9 85 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 1 0 0 0 11 15 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 15 16 2 3 0 0 0 15 84 1 0 0 0 0 17 16 1 1 0 0 0 17 18 1 0 0 0 0 17 21 1 0 0 0 0 18 19 1 1 0 0 0 18 20 1 0 0 0 0 21 22 2 3 0 0 0 21 83 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 6 0 0 0 23 27 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 27 28 2 3 0 0 0 27 82 1 0 0 0 0 29 28 1 1 0 0 0 29 30 1 0 0 0 0 29 74 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 2 3 0 0 0 33 34 1 0 0 0 0 33 81 1 0 0 0 0 34 35 1 6 0 0 0 34 38 1 0 0 0 0 35 36 1 6 0 0 0 35 37 1 0 0 0 0 38 39 2 3 0 0 0 39 40 1 0 0 0 0 39 80 1 0 0 0 0 40 41 1 6 0 0 0 40 44 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 44 45 2 3 0 0 0 45 46 1 0 0 0 0 45 79 1 0 0 0 0 46 47 1 6 0 0 0 46 50 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 50 51 2 3 0 0 0 51 52 1 0 0 0 0 51 78 1 0 0 0 0 52 53 1 6 0 0 0 52 57 1 0 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 54 56 1 0 0 0 0 57 58 2 3 0 0 0 58 59 1 0 0 0 0 58 77 1 0 0 0 0 59 60 1 1 0 0 0 59 67 1 0 0 0 0 60 61 1 0 0 0 0 61 66 2 0 0 0 0 61 62 1 0 0 0 0 62 63 2 0 0 0 0 63 64 1 0 0 0 0 64 65 2 0 0 0 0 65 66 1 0 0 0 0 67 68 2 3 0 0 0 68 69 1 0 0 0 0 68 76 1 0 0 0 0 69 70 1 6 0 0 0 69 73 1 0 0 0 0 70 71 1 0 0 0 0 71 72 1 0 0 0 0 73 74 2 3 0 0 0 74 75 1 0 0 0 0 M END $$$$

Physi-Chem Properties

Molecular Weight:	578.16
Volume:	534.737
LogP:	-0.072
LogD:	0.899
LogS:	-3.939
# Rotatable Bonds:	6
TPSA:	228.97
# H-Bond Aceptor:	14
# H-Bond Donor:	8
# Rings:	5
# Heavy Atoms:	14

MedChem Properties

QED Drug-Likeness Score:	0.174
Synthetic Accessibility Score:	4.61
Fsp3:	0.444
Lipinski Rule-of-5:	Rejected
Pfizer Rule:	Accepted
GSK Rule:	Rejected
BMS Rule:	0
Golden Triangle Rule:	Rejected
Chelating Alert:	0
PAINS Alert:	0

ADMET Properties (ADMETlab2.0)

ADMET: Absorption

Caco-2 Permeability:	-6.424
MDCK Permeability:	3.675744301290251e-05
Pgp-inhibitor:	0.002
Pgp-substrate:	0.982
Human Intestinal Absorption (HIA):	0.923
20% Bioavailability (F20%):	0.035
30% Bioavailability (F30%):	0.998

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.084
Plasma Protein Binding (PPB):	85.57054901123047%
Volume Distribution (VD):	0.657
Pgp-substrate:	12.025079727172852%

ADMET: Metabolism

CYP1A2-inhibitor:	0.025
CYP1A2-substrate:	0.021
CYP2C19-inhibitor:	0.029
CYP2C19-substrate:	0.057
CYP2C9-inhibitor:	0.005
CYP2C9-substrate:	0.328
CYP2D6-inhibitor:	0.049
CYP2D6-substrate:	0.167
CYP3A4-inhibitor:	0.027
CYP3A4-substrate:	0.009

ADMET: Excretion

Clearance (CL):	1.272
Half-life (T1/2):	0.548

ADMET: Toxicity

hERG Blockers:	0.083
Human Hepatotoxicity (H-HT):	0.072
Drug-inuced Liver Injury (DILI):	0.838
AMES Toxicity:	0.677
Rat Oral Acute Toxicity:	0.059
Maximum Recommended Daily Dose:	0.008
Skin Sensitization:	0.078
Carcinogencity:	0.53
Eye Corrosion:	0.003
Eye Irritation:	0.015
Respiratory Toxicity:	0.022

Download Data

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

Natural Product: NPC486161

Natural Product ID:	NPC486161
*Common Name:**	WQVJHHACXVLGBL-CTMZAJDNSA-N
IUPAC Name:	n.a.
Synonyms:
Standard InCHIKey:	WQVJHHACXVLGBL-CTMZAJDNSA-N
Standard InCHI:	InChI=1S/C56H98N16O13/c1-7-32(4)13-11-12-16-44(75)63-36(17-23-57)51(80)72-46(34(6)74)56(85)68-39(20-26-60)48(77)67-41-22-28-62-55(84)45(33(5)73)71-52(81)40(21-27-61)65-47(76)37(18-24-58)66-53(82)42(29-31(2)3)69-54(83)43(30-35-14-9-8-10-15-35)70-49(78)38(19-25-59)64-50(41)79/h8-10,14-15,31-34,36-43,45-46,73-74H,7,11-13,16-30,57-61H2,1-6H3,(H,62,84)(H,63,75)(H,64,79)(H,65,76)(H,66,82)(H,67,77)(H,68,85)(H,69,83)(H,70,78)(H,71,81)(H,72,80)/t32-,33+,34+,36-,37-,38-,39-,40-,41-,42-,43+,45-,46-/m0/s1
SMILES:	CC[C@H](C)CCCCC(=N[C@@H](CCN)C(=N[C@@H]([C@@H](C)O)C(=N[C@@H](CCN)C(=N[C@H]1CCN=C([C@H]([C@@H](C)O)N=C([C@H](CCN)N=C([C@H](CCN)N=C([C@H](CC(C)C)N=C([C@@H](Cc2ccccc2)N=C([C@H](CCN)N=C1O)O)O)O)O)O)O)O)O)O)O
Synthetic Gene Cluster:	n.a.
ChEMBL Identifier:	n.a.
PubChem CID:	11228650
Chemical Classification:**	CHEMONTID:0000000 [Organic compounds] [CHEMONTID:0003297] Organic Polymers [CHEMONTID:0003298] Polypeptides

*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
NPO40973	Paenibacillus polymyxa ATCC 10401	Strain	Paenibacillaceae	Bacteria	n.a.	n.a.	n.a.	PMID[28463513]
NPO25734	Tinospora sagittata	Species	Menispermaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[28836430]
NPO25734	Tinospora sagittata	Species	Menispermaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO25734	Tinospora sagittata	Species	Menispermaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO25734	Tinospora sagittata	Species	Menispermaceae	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	2
Kd	1
MIC	112
Others	39

Activity Type	# Activity
Cell Line	6
CELL-LINE	2
Organism	139
Others	4
PROTEIN COMPLEX	2
SUBCELLULAR	2

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT5193	Cell Line	RPTEC	Homo sapiens	TC50	=	27.0	uM	PMID[23735048]
NPT189	Cell Line	Vero	Chlorocebus aethiops	CC50	=	71.0	ug.mL-1	PMID[29412662]
NPT466	Cell Line	U-937	Homo sapiens	Inhibition	=	44.0	%	PMID[29549839]
NPT466	Cell Line	U-937	Homo sapiens	Inhibition	=	28.0	%	PMID[29549839]
NPT113	Cell Line	RAW264.7	Mus musculus	Activity	=	23.97	%	PMID[32698035]
NPT113	Cell Line	RAW264.7	Mus musculus	Activity	=	43.62	%	PMID[32698035]
NPT18	Organism	Pseudomonas aeruginosa	Pseudomonas aeruginosa	MBC	=	16.0	mg/L	PMID[23735048]
NPT747	Organism	Acinetobacter baumannii	Acinetobacter baumannii	MIC	=	4.0	ug.mL-1	PMID[23735048]
NPT747	Organism	Acinetobacter baumannii	Acinetobacter baumannii	MBC	=	4.0	mg/L	PMID[23735048]
NPT18	Organism	Pseudomonas aeruginosa	Pseudomonas aeruginosa	MIC	=	4.0	ug.mL-1	PMID[23735048]
NPT173	Organism	Klebsiella pneumoniae	Klebsiella pneumoniae	MIC	=	0.5	ug.mL-1	PMID[23735048]
NPT18	Organism	Pseudomonas aeruginosa	Pseudomonas aeruginosa	MIC	=	0.5	ug.mL-1	PMID[23735048]
NPT747	Organism	Acinetobacter baumannii	Acinetobacter baumannii	MIC	=	0.25	ug.mL-1	PMID[23735048]
NPT19	Organism	Escherichia coli	Escherichia coli	MIC	=	0.125	ug.mL-1	PMID[23735048]
NPT18	Organism	Pseudomonas aeruginosa	Pseudomonas aeruginosa	MIC	=	0.5	ug.mL-1	PMID[28463513]
NPT747	Organism	Acinetobacter baumannii	Acinetobacter baumannii	MIC	=	0.5	ug.mL-1	PMID[28463513]
NPT173	Organism	Klebsiella pneumoniae	Klebsiella pneumoniae	MIC	=	0.5	ug.mL-1	PMID[28463513]
NPT173	Organism	Klebsiella pneumoniae	Klebsiella pneumoniae	MIC	=	2.0	ug.mL-1	PMID[29412662]
NPT19	Organism	Escherichia coli	Escherichia coli	MIC	=	0.5	ug.mL-1	PMID[29412662]
NPT19	Organism	Escherichia coli	Escherichia coli	MIC	=	1.0	ug.mL-1	PMID[29412662]
NPT173	Organism	Klebsiella pneumoniae	Klebsiella pneumoniae	MIC	=	0.25	ug.mL-1	PMID[29412662]
NPT18	Organism	Pseudomonas aeruginosa	Pseudomonas aeruginosa	MIC	=	2.0	ug.mL-1	PMID[29412662]
NPT747	Organism	Acinetobacter baumannii	Acinetobacter baumannii	MIC	=	0.25	ug.mL-1	PMID[29412662]
NPT20763	CELL-LINE	J774.1	Mus musculus	IC50	=	8500.0	nM	PMID[28836430]
NPT20	Organism	Candida albicans	Candida albicans	MIC	>	100000.0	nM	PMID[29407961]
NPT19	Organism	Escherichia coli	Escherichia coli	MIC	=	0.5	ug.mL-1	PMID[30086230]
NPT173	Organism	Klebsiella pneumoniae	Klebsiella pneumoniae	MIC	=	0.5	ug.mL-1	PMID[30086230]
NPT173	Organism	Klebsiella pneumoniae	Klebsiella pneumoniae	MIC	=	1.0	ug.mL-1	PMID[30086230]
NPT1033	Organism	Enterobacter cloacae	Enterobacter cloacae	MIC	=	0.5	ug.mL-1	PMID[30086230]
NPT85	Organism	Filobasidiella neoformans	Cryptococcus neoformans	MIC	=	60000.0	nM	PMID[29763805]
NPT20	Organism	Candida albicans	Candida albicans	MIC	=	120000.0	nM	PMID[29763805]
NPT2	Others	Unspecified		Inhibition	=	63.9	%	PMID[29763805]
NPT2	Others	Unspecified		IC50	=	170000.0	nM	PMID[29763805]
NPT87	Organism	Aspergillus fumigatus	Aspergillus fumigatus	MIC	=	120000.0	nM	PMID[29763805]
NPT185	Organism	Aspergillus flavus	Aspergillus flavus	MIC	=	120000.0	nM	PMID[29763805]
NPT566	Organism	Salmonella typhimurium	Salmonella enterica subsp. enterica serovar Typhimurium	MIC95	=	2.0	uM	PMID[29648811]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC95	=	64.0	uM	PMID[29648811]
NPT2	Others	Unspecified		MIC95	=	1.0	uM	PMID[29648811]
NPT19	Organism	Escherichia coli	Escherichia coli	MIC95	=	1.0	uM	PMID[29648811]
NPT19	Organism	Escherichia coli	Escherichia coli	MIC95	=	2.0	uM	PMID[29648811]
NPT17	Organism	Staphylococcus epidermidis	Staphylococcus epidermidis	MIC95	=	32.0	uM	PMID[29648811]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC95	=	32.0	uM	PMID[29648811]
NPT19	Organism	Escherichia coli	Escherichia coli	MBC99.9	=	4.0	uM	PMID[29648811]
NPT19	Organism	Escherichia coli	Escherichia coli	MBC99.9	=	2.0	uM	PMID[29648811]
NPT566	Organism	Salmonella typhimurium	Salmonella enterica subsp. enterica serovar Typhimurium	MBC99.9	=	2.0	uM	PMID[29648811]
NPT2	Others	Unspecified		MBC99.9	=	2.0	uM	PMID[29648811]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MBC99.9	=	64.0	uM	PMID[29648811]
NPT17	Organism	Staphylococcus epidermidis	Staphylococcus epidermidis	MBC99.9	=	32.0	uM	PMID[29648811]
NPT19	Organism	Escherichia coli	Escherichia coli	MIC	=	8000.0	nM	PMID[29648811]
NPT19	Organism	Escherichia coli	Escherichia coli	MIC	=	2000.0	nM	PMID[29648811]
NPT19	Organism	Escherichia coli	Escherichia coli	MIC	=	4000.0	nM	PMID[29648811]
NPT747	Organism	Acinetobacter baumannii	Acinetobacter baumannii	MIC	>	25000.0	nM	PMID[30848594]
NPT19	Organism	Escherichia coli	Escherichia coli	MIC	=	4000.0	nM	PMID[31466017]
NPT19	Organism	Escherichia coli	Escherichia coli	MIC	=	2000.0	nM	PMID[31466017]
NPT173	Organism	Klebsiella pneumoniae	Klebsiella pneumoniae	MIC	=	8000.0	nM	PMID[31466017]
NPT18	Organism	Pseudomonas aeruginosa	Pseudomonas aeruginosa	MIC	=	2000.0	nM	PMID[31466017]
NPT19	Organism	Escherichia coli	Escherichia coli	MIC	=	16000.0	nM	PMID[31466017]
NPT19	Organism	Escherichia coli	Escherichia coli	MIC	=	8000.0	nM	PMID[31466017]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	64000.0	nM	PMID[31466017]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	16000.0	nM	PMID[31466017]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	32000.0	nM	PMID[31466017]
NPT19	Organism	Escherichia coli	Escherichia coli	Activity	=	8.49	%	PMID[31466017]
NPT19	Organism	Escherichia coli	Escherichia coli	Activity	=	3.47	%	PMID[31466017]
NPT79	Organism	Bacillus subtilis	Bacillus subtilis	MIC	=	8000.0	nM	PMID[31466017]
NPT19	Organism	Escherichia coli	Escherichia coli	Ratio	=	2.0	n.a.	PMID[31466017]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	Ratio	=	2.0	n.a.	PMID[31466017]
NPT19	Organism	Escherichia coli	Escherichia coli	MIC	=	1.56	ug.mL-1	PMID[31173969]
NPT19	Organism	Escherichia coli	Escherichia coli	MIC	=	0.25	ug.mL-1	PMID[32273214]
NPT19	Organism	Escherichia coli	Escherichia coli	MIC	=	16.0	ug.mL-1	PMID[32273214]
NPT173	Organism	Klebsiella pneumoniae	Klebsiella pneumoniae	MIC	=	0.125	ug.mL-1	PMID[32273214]
NPT173	Organism	Klebsiella pneumoniae	Klebsiella pneumoniae	MIC	=	4.0	ug.mL-1	PMID[32273214]
NPT18	Organism	Pseudomonas aeruginosa	Pseudomonas aeruginosa	MIC	=	0.5	ug.mL-1	PMID[32273214]
NPT18	Organism	Pseudomonas aeruginosa	Pseudomonas aeruginosa	MIC	=	8.0	ug.mL-1	PMID[32273214]
NPT747	Organism	Acinetobacter baumannii	Acinetobacter baumannii	MIC	=	0.25	ug.mL-1	PMID[32273214]
NPT747	Organism	Acinetobacter baumannii	Acinetobacter baumannii	MIC	=	32.0	ug.mL-1	PMID[32273214]
NPT23852	CELL-LINE	HK-2	Homo sapiens	Ratio IC50	=	1.0	n.a.	PMID[32273214]
NPT720	Organism	Enterobacter aerogenes	Enterobacter aerogenes	Activity	=	14.0	%	PMID[32840108]
NPT19225	PROTEIN COMPLEX	LSD1/CoREST complex	Homo sapiens	Kd	=	463.0	nM	PMID[33479691]
NPT17	Organism	Staphylococcus epidermidis	Staphylococcus epidermidis	MIC	=	8000.0	nM	PMID[33422980]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	16000.0	nM	PMID[33422980]
NPT79	Organism	Bacillus subtilis	Bacillus subtilis	MIC	=	8000.0	nM	PMID[33422980]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	8000.0	nM	PMID[33422980]
NPT23195	SUBCELLULAR	Cell membrane	Bacteria	Activity	=	84.8	%	PMID[33422980]
NPT23195	SUBCELLULAR	Cell membrane	Bacteria	Activity	=	68.0	%	PMID[33422980]
NPT19	Organism	Escherichia coli	Escherichia coli	MIC	=	3070.0	nM	PMID[28002968]
NPT19	Organism	Escherichia coli	Escherichia coli	MIC	=	380.0	nM	PMID[28002968]
NPT19	Organism	Escherichia coli	Escherichia coli	MIC	=	1540.0	nM	PMID[28002968]
NPT1398	Organism	Salmonella paratyphi	Salmonella enterica subsp. enterica serovar Paratyphi A	MIC	=	770.0	nM	PMID[28002968]
NPT4078	Organism	Salmonella enterica subsp. enterica serovar Paratyphi B	Salmonella enterica subsp. enterica serovar Paratyphi B	MIC	=	1540.0	nM	PMID[28002968]
NPT1398	Organism	Salmonella paratyphi	Salmonella enterica subsp. enterica serovar Paratyphi A	MIC	=	3070.0	nM	PMID[28002968]
NPT2909	Organism	Shigella flexneri	Shigella flexneri	MIC	=	770.0	nM	PMID[28002968]
NPT1190	Organism	Salmonella enterica	Salmonella enterica	MIC	=	1540.0	nM	PMID[28002968]
NPT566	Organism	Salmonella typhimurium	Salmonella enterica subsp. enterica serovar Typhimurium	MIC	=	770.0	nM	PMID[28002968]
NPT3608	Organism	Salmonella enteritidis	Salmonella enterica subsp. enterica serovar Enteritidis	MIC	=	1540.0	nM	PMID[28002968]
NPT565	Organism	Vibrio parahaemolyticus	Vibrio parahaemolyticus	MIC	=	770.0	nM	PMID[28002968]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	49170.0	nM	PMID[28002968]
NPT564	Organism	Listeria monocytogenes	Listeria monocytogenes	MIC	=	24590.0	nM	PMID[28002968]
NPT564	Organism	Listeria monocytogenes	Listeria monocytogenes	MIC	=	12290.0	nM	PMID[28002968]
NPT314	Organism	Bacillus cereus	Bacillus cereus	MIC	=	49170.0	nM	PMID[28002968]
NPT729	Organism	Micrococcus luteus	Micrococcus luteus	MIC	>	98340.0	nM	PMID[28002968]
NPT2642	Organism	Bacillus pumilus	Bacillus pumilus	MIC	=	49170.0	nM	PMID[28002968]
NPT1209	Organism	Pseudomonas fluorescens	Pseudomonas fluorescens	MIC	=	49170.0	nM	PMID[28002968]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	>	98340.0	nM	PMID[28002968]
NPT20	Organism	Candida albicans	Candida albicans	MIC	=	49170.0	nM	PMID[28002968]
NPT19	Organism	Escherichia coli	Escherichia coli	MIC	=	32.0	ug.mL-1	PMID[32078862]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	512.0	ug.mL-1	PMID[32078862]
NPT19	Organism	Escherichia coli	Escherichia coli	MIC	=	0.5	ug.mL-1	PMID[32279050]
NPT19	Organism	Escherichia coli	Escherichia coli	MIC	=	1.0	ug.mL-1	PMID[32279050]
NPT19	Organism	Escherichia coli	Escherichia coli	MIC	=	4.0	ug.mL-1	PMID[33738071]

☑ 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 NPC486161 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	100
0.1-0.2	677
0.2-0.3	4269
0.3-0.4	20395
0.4-0.5	13977
0.5-0.6	2572
0.6-0.7	534
0.7-0.8	149
0.8-0.85	12
0.85-0.9	6
0.9-0.95	1
0.95-1	5

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 NPC486161 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	86
0.1-0.2	334
0.2-0.3	859
0.3-0.4	2754
0.4-0.5	3315
0.5-0.6	1463
0.6-0.7	304
0.7-0.8	33
0.8-0.85	2
0.85-0.9	0
0.9-0.95	0
0.95-1	0

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