NPASS Compound

Structure

CID136411 OpenBabel06191715492D 72 75 0 0 1 0 0 0 0 0999 V2000 -0.6202 1.0185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.9040 8.2691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8546 1.4803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7093 2.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0247 -2.9010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7093 2.8415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5639 -2.0054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1948 -0.4934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0494 6.7889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3481 1.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3612 1.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.9040 2.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2545 0.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.7587 8.7626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9966 3.5975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0247 3.7688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8512 3.1040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0529 3.5975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9966 -1.7428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8512 -1.2494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0529 -1.7428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2264 1.4207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3401 2.8415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7093 1.9737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0247 -1.9142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5639 2.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1982 -1.2494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3401 -0.9868 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -10.0494 5.8020 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2264 0.4339 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.4855 2.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.6133 8.2691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1982 3.1040 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.4855 -0.4934 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -12.6133 7.2823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.4679 8.7626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.3226 7.2823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.4679 6.7889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.3226 8.2691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7093 -0.9868 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8546 -1.4803 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -10.9040 4.3218 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5639 -0.4934 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -10.9040 5.3086 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -10.0494 3.8283 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7093 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5639 1.4803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8230 1.4207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.7587 6.7889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.9868 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -9.1948 4.3218 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8546 0.4934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.4679 9.7494 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -15.1772 6.7889 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -8.3401 -1.9737 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5639 3.8600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.4679 5.8020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -15.1772 8.7626 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5639 -1.4803 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8546 -2.4671 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.7587 3.8283 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4185 1.9737 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.7949 1.5921 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.9040 7.2823 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.0494 2.8415 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.3401 3.8283 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.1948 5.3086 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.8230 0.4339 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.7587 5.8020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8546 -1.4803 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5639 0.4934 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 2 14 1 0 0 0 0 3 24 1 0 0 0 0 4 24 1 0 0 0 0 5 25 1 0 0 0 0 6 26 1 0 0 0 0 7 27 1 0 0 0 0 10 52 1 0 0 0 0 11 52 1 0 0 0 0 12 65 1 0 0 0 0 14 32 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 17 31 2 0 0 0 0 18 33 1 0 0 0 0 19 20 1 0 0 0 0 19 25 2 0 0 0 0 20 34 1 0 0 0 0 21 25 1 0 0 0 0 21 27 2 0 0 0 0 22 26 2 0 0 0 0 22 30 1 0 0 0 0 23 31 1 0 0 0 0 23 66 1 0 0 0 0 24 47 1 0 0 0 0 26 33 1 0 0 0 0 27 43 1 0 0 0 0 28 8 1 6 0 0 0 28 55 1 0 0 0 0 29 9 1 1 0 0 0 29 44 1 0 0 0 0 29 67 1 0 0 0 0 30 13 1 6 0 0 0 30 43 1 0 0 0 0 31 48 1 0 0 0 0 32 35 2 0 0 0 0 32 36 1 0 0 0 0 33 56 1 6 0 0 0 34 28 1 1 0 0 0 34 68 1 0 0 0 0 35 38 1 0 0 0 0 35 49 1 0 0 0 0 36 39 2 0 0 0 0 36 53 1 0 0 0 0 37 38 2 0 0 0 0 37 39 1 0 0 0 0 37 54 1 0 0 0 0 38 57 1 0 0 0 0 39 58 1 0 0 0 0 40 41 1 0 0 0 0 40 46 1 0 0 0 0 40 59 1 6 0 0 0 41 50 1 0 0 0 0 41 60 1 6 0 0 0 42 44 1 0 0 0 0 42 45 1 0 0 0 0 42 61 1 1 0 0 0 43 70 1 1 0 0 0 44 69 1 6 0 0 0 45 51 1 0 0 0 0 45 65 1 1 0 0 0 46 52 1 0 0 0 0 46 71 1 1 0 0 0 47 62 2 0 0 0 0 47 71 1 0 0 0 0 48 63 2 0 0 0 0 48 68 1 0 0 0 0 49 64 2 0 0 0 0 49 69 1 0 0 0 0 50 70 1 6 0 0 0 50 72 1 0 0 0 0 51 66 1 1 0 0 0 51 67 1 0 0 0 0 52 72 1 0 0 0 0 M END $$$$

Physi-Chem Properties

Molecular Weight:	1056.43
Volume:	1033.367
LogP:	6.186
LogD:	3.736
LogS:	-3.99
# Rotatable Bonds:	15
TPSA:	266.66
# H-Bond Aceptor:	18
# H-Bond Donor:	7
# Rings:	4
# Heavy Atoms:	20

MedChem Properties

QED Drug-Likeness Score:	0.066
Synthetic Accessibility Score:	7.025
Fsp3:	0.635
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:	-5.625
MDCK Permeability:	4.9309943278785795e-05
Pgp-inhibitor:	0.992
Pgp-substrate:	1.0
Human Intestinal Absorption (HIA):	0.723
20% Bioavailability (F20%):	0.002
30% Bioavailability (F30%):	0.988

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.015
Plasma Protein Binding (PPB):	100.07231903076172%
Volume Distribution (VD):	2.045
Pgp-substrate:	3.4343857765197754%

ADMET: Metabolism

CYP1A2-inhibitor:	0.004
CYP1A2-substrate:	0.062
CYP2C19-inhibitor:	0.033
CYP2C19-substrate:	0.233
CYP2C9-inhibitor:	0.167
CYP2C9-substrate:	0.127
CYP2D6-inhibitor:	0.071
CYP2D6-substrate:	0.106
CYP3A4-inhibitor:	0.179
CYP3A4-substrate:	0.63

ADMET: Excretion

Clearance (CL):	2.918
Half-life (T1/2):	0.032

ADMET: Toxicity

hERG Blockers:	0.615
Human Hepatotoxicity (H-HT):	0.929
Drug-inuced Liver Injury (DILI):	0.949
AMES Toxicity:	0.294
Rat Oral Acute Toxicity:	0.091
Maximum Recommended Daily Dose:	0.969
Skin Sensitization:	0.495
Carcinogencity:	0.082
Eye Corrosion:	0.003
Eye Irritation:	0.005
Respiratory Toxicity:	0.903

Download Data

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

Natural Product: NPC136411

Natural Product ID:	NPC136411
*Common Name:**	Fidaxomicin
IUPAC Name:	[(2R,3S,4S,5S,6R)-6-[[(3E,5E,8S,9E,11S,12R,13E,15E,18S)-12-[(2R,3S,4R,5S)-3,4-dihydroxy-6,6-dimethyl-5-(2-methylpropanoyloxy)oxan-2-yl]oxy-11-ethyl-8-hydroxy-18-[(1R)-1-hydroxyethyl]-9,13,15-trimethyl-2-oxo-1-oxacyclooctadeca-3,5,9,13,15-pentaen-3-yl]methoxy]-4-hydroxy-5-methoxy-2-methyloxan-3-yl] 3,5-dichloro-2-ethyl-4,6-dihydroxybenzoate
Synonyms:	Dificid; Dificlir; Fidaxomicin; OPT-80; PAR-101
Standard InCHIKey:	ZVGNESXIJDCBKN-UUEYKCAUSA-N
Standard InCHI:	InChI=1S/C52H74Cl2O18/c1-13-30-22-26(6)33(56)18-16-15-17-31(23-66-51-45(65-12)42(61)44(29(9)67-51)69-49(64)35-32(14-2)36(53)39(58)37(54)38(35)57)48(63)68-34(28(8)55)20-19-25(5)21-27(7)43(30)70-50-41(60)40(59)46(52(10,11)72-50)71-47(62)24(3)4/h15-17,19,21-22,24,28-30,33-34,40-46,50-51,55-61H,13-14,18,20,23H2,1-12H3/b16-15+,25-19+,26-22+,27-21+,31-17+/t28-,29-,30+,33+,34+,40-,41+,42+,43+,44-,45+,46+,50-,51-/m1/s1
SMILES:	CC[C@H]1/C=C(C)/[C@H](C/C=C/C=C(CO[C@H]2[C@H]([C@H]([C@@H]([C@@H](C)O2)OC(=O)c2c(CC)c(c(c(c2O)Cl)O)Cl)O)OC)/C(=O)O[C@@H](C/C=C(C)/C=C(C)/[C@@H]1O[C@H]1[C@H]([C@H]([C@@H](C(C)(C)O1)OC(=O)C(C)C)O)O)[C@@H](C)O)O
Synthetic Gene Cluster:	n.a.
ChEMBL Identifier:	CHEMBL1255800
PubChem CID:	10034073
Chemical Classification:**	CHEMONTID:0000000 [Organic compounds] [CHEMONTID:0000261] Phenylpropanoids and polyketides [CHEMONTID:0000147] Macrolides and analogues

*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
NPO18155	Salvia argentea	Species	Lamiaceae	Eukaryota	n.a.	aerial part	n.a.	PMID[25880372]
NPO40493	Dactylosporangium aurantiacum subsp. hamdenensis NRRL 18085	Strain	Micromonosporaceae	Bacteria	n.a.	n.a.	n.a.	PMID[29676573]
NPO16797	Polyangium fumosum	Species	Polyangiaceae	Bacteria	n.a.	n.a.	n.a.	Database[UNPD]
NPO14709	Senecio brevilorus	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO15307	Entandrophragma delevoyi	Species	Meliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO18155	Salvia argentea	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO9176	Peridinium balticum	Species	Peridiniaceae	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
MIC	65
Others	93

Activity Type	# Activity
NON-MOLECULAR	8
Organism	134
Others	13
Tissue	3

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT2940	Organism	Clostridium difficile	Clostridium difficile	MIC50	=	0.125	ug.mL-1	PMID[550209]
NPT2940	Organism	Clostridium difficile	Clostridium difficile	MIC90	=	0.125	ug.mL-1	PMID[550209]
NPT2940	Organism	Clostridium difficile	Clostridium difficile	MIC	=	0.063	ug.mL-1	PMID[550210]
NPT2940	Organism	Clostridium difficile	Clostridium difficile	MIC	=	0.125	ug.mL-1	PMID[550210]
NPT2940	Organism	Clostridium difficile	Clostridium difficile	Ratio	=	8.0	n.a.	PMID[550210]
NPT2940	Organism	Clostridium difficile	Clostridium difficile	Ratio	=	16.0	n.a.	PMID[550210]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	>	4.0	ug.mL-1	PMID[550211]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC50	=	8.0	ug.mL-1	PMID[550211]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC90	=	8.0	ug.mL-1	PMID[550211]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC50	=	4.0	ug.mL-1	PMID[550211]
NPT1238	Organism	Staphylococcus	Staphylococcus	MIC50	=	2.0	ug.mL-1	PMID[550211]
NPT1238	Organism	Staphylococcus	Staphylococcus	MIC90	=	4.0	ug.mL-1	PMID[550211]
NPT1238	Organism	Staphylococcus	Staphylococcus	MIC50	=	1.0	ug.mL-1	PMID[550211]
NPT175	Organism	Enterococcus faecalis	Enterococcus faecalis	MIC50	=	2.0	ug.mL-1	PMID[550211]
NPT175	Organism	Enterococcus faecalis	Enterococcus faecalis	MIC90	=	4.0	ug.mL-1	PMID[550211]
NPT175	Organism	Enterococcus faecalis	Enterococcus faecalis	MIC90	=	2.0	ug.mL-1	PMID[550211]
NPT1531	Organism	Enterococcus faecium	Enterococcus faecium	MIC50	=	4.0	ug.mL-1	PMID[550211]
NPT1531	Organism	Enterococcus faecium	Enterococcus faecium	MIC90	=	4.0	ug.mL-1	PMID[550211]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	Ratio	=	2.0	n.a.	PMID[550211]
NPT2	Others	Unspecified		Ratio	=	2.0	n.a.	PMID[550211]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	Selectivity ratio	>=	16.0	n.a.	PMID[550211]
NPT1238	Organism	Staphylococcus	Staphylococcus	Selectivity ratio	>=	16.0	n.a.	PMID[550211]
NPT175	Organism	Enterococcus faecalis	Enterococcus faecalis	Selectivity ratio	>=	16.0	n.a.	PMID[550211]
NPT1531	Organism	Enterococcus faecium	Enterococcus faecium	Selectivity ratio	>=	16.0	n.a.	PMID[550211]
NPT1238	Organism	Staphylococcus	Staphylococcus	MIC90	=	2.0	ug.mL-1	PMID[550211]
NPT1605	Organism	Enterococcus	Enterococcus	MIC90	=	8.0	ug.mL-1	PMID[550211]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	2.0	ug.mL-1	PMID[550211]
NPT1238	Organism	Staphylococcus	Staphylococcus	MIC	=	1.0	ug.mL-1	PMID[550211]
NPT1238	Organism	Staphylococcus	Staphylococcus	MIC	=	0.5	ug.mL-1	PMID[550211]
NPT175	Organism	Enterococcus faecalis	Enterococcus faecalis	MIC	=	2.0	ug.mL-1	PMID[550211]
NPT1531	Organism	Enterococcus faecium	Enterococcus faecium	MIC	=	1.0	ug.mL-1	PMID[550211]
NPT2940	Organism	Clostridium difficile	Clostridium difficile	MIC	=	0.06	ug.mL-1	PMID[550212]
NPT2940	Organism	Clostridium difficile	Clostridium difficile	MIC50	=	0.25	ug.mL-1	PMID[550212]
NPT2940	Organism	Clostridium difficile	Clostridium difficile	MIC90	=	0.5	ug.mL-1	PMID[550212]
NPT2940	Organism	Clostridium difficile	Clostridium difficile	MIC	=	0.015	ug.mL-1	PMID[550212]
NPT2940	Organism	Clostridium difficile	Clostridium difficile	MIC	<=	0.0009	ug.mL-1	PMID[550212]
NPT2940	Organism	Clostridium difficile	Clostridium difficile	MIC	<=	0.06	ug.mL-1	PMID[550212]
NPT2940	Organism	Clostridium difficile	Clostridium difficile	MIC	=	0.125	ug.mL-1	PMID[550212]
NPT2940	Organism	Clostridium difficile	Clostridium difficile	MIC50	=	0.125	ug.mL-1	PMID[550212]
NPT2940	Organism	Clostridium difficile	Clostridium difficile	MIC50	=	0.0019	ug.mL-1	PMID[550212]
NPT2940	Organism	Clostridium difficile	Clostridium difficile	MIC50	<=	0.016	ug.mL-1	PMID[550212]
NPT2940	Organism	Clostridium difficile	Clostridium difficile	MIC90	=	0.125	ug.mL-1	PMID[550212]
NPT2940	Organism	Clostridium difficile	Clostridium difficile	MIC90	=	0.0078	ug.mL-1	PMID[550212]
NPT2940	Organism	Clostridium difficile	Clostridium difficile	MIC90	=	0.25	ug.mL-1	PMID[550212]
NPT2632	Organism	Syrian golden hamster	Mesocricetus auratus	Cmax	=	0.0265	ug.mL-1	PMID[550212]
NPT2632	Organism	Syrian golden hamster	Mesocricetus auratus	T1/2	=	0.94	hr	PMID[550212]
NPT2940	Organism	Clostridium difficile	Clostridium difficile	MIC90	=	0.12	ug.mL-1	PMID[550213]
NPT4552	Organism	Bacteroides sp.	Bacteroides sp.	MIC90	>	1024.0	ug.mL-1	PMID[550213]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	log10cfu	=	8.2	n.a.	PMID[550213]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	log10cfu	=	6.3	n.a.	PMID[550213]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	log10cfu	=	7.3	n.a.	PMID[550213]
NPT2940	Organism	Clostridium difficile	Clostridium difficile	log10cfu	=	3.9	n.a.	PMID[550213]
NPT2940	Organism	Clostridium difficile	Clostridium difficile	log10cfu	=	3.6	n.a.	PMID[550213]
NPT2940	Organism	Clostridium difficile	Clostridium difficile	log10cfu	=	3.1	n.a.	PMID[550213]
NPT2940	Organism	Clostridium difficile	Clostridium difficile	Activity	=	71.0	%	PMID[550214]
NPT2940	Organism	Clostridium difficile	Clostridium difficile	Activity	=	14.0	%	PMID[550214]
NPT2940	Organism	Clostridium difficile	Clostridium difficile	Activity	=	8.3	%	PMID[550214]
NPT2940	Organism	Clostridium difficile	Clostridium difficile	Activity	=	80.0	%	PMID[550214]
NPT2940	Organism	Clostridium difficile	Clostridium difficile	Activity	=	7.0	%	PMID[550214]
NPT2940	Organism	Clostridium difficile	Clostridium difficile	Activity	=	13.0	%	PMID[550214]
NPT2940	Organism	Clostridium difficile	Clostridium difficile	Activity	=	0.0	%	PMID[550214]
NPT2940	Organism	Clostridium difficile	Clostridium difficile	Activity	=	94.0	%	PMID[550214]
NPT2940	Organism	Clostridium difficile	Clostridium difficile	Activity	=	6.0	%	PMID[550214]
NPT2940	Organism	Clostridium difficile	Clostridium difficile	Activity	=	6.3	%	PMID[550214]
NPT2940	Organism	Clostridium difficile	Clostridium difficile	Activity	=	37.5	%	PMID[550214]
NPT2940	Organism	Clostridium difficile	Clostridium difficile	Activity	=	56.3	%	PMID[550214]
NPT2940	Organism	Clostridium difficile	Clostridium difficile	Activity	=	12.5	%	PMID[550214]
NPT2940	Organism	Clostridium difficile	Clostridium difficile	Activity	=	31.3	%	PMID[550214]
NPT2940	Organism	Clostridium difficile	Clostridium difficile	Activity	=	50.0	%	PMID[550214]
NPT2940	Organism	Clostridium difficile	Clostridium difficile	Activity	=	18.8	%	PMID[550214]
NPT2940	Organism	Clostridium difficile	Clostridium difficile	Activity	=	86.7	%	PMID[550214]
NPT2940	Organism	Clostridium difficile	Clostridium difficile	Activity	=	13.3	%	PMID[550214]
NPT621	Tissue	Plasma	Homo sapiens	Activity	=	12.3	ng/ml	PMID[550214]
NPT621	Tissue	Plasma	Homo sapiens	Activity	=	93.7	mg/ml	PMID[550214]
NPT621	Tissue	Plasma	Homo sapiens	Activity	=	84.9	ng/ml	PMID[550214]
NPT27	Others	Unspecified		Activity	=	256.0	ug/g	PMID[550214]
NPT27	Others	Unspecified		Activity	=	442.0	ug/g	PMID[550214]
NPT27	Others	Unspecified		Activity	=	1433.0	ug/g	PMID[550214]
NPT2940	Organism	Clostridium difficile	Clostridium difficile	MIC90	=	0.125	ug.mL-1	PMID[550214]
NPT2940	Organism	Clostridium difficile	Clostridium difficile	MIC90	=	0.008	ug.mL-1	PMID[550215]
NPT175	Organism	Enterococcus faecalis	Enterococcus faecalis	MIC	=	12.5	ug.mL-1	PMID[550215]
NPT19	Organism	Escherichia coli	Escherichia coli	MIC	>	50.0	ug.mL-1	PMID[550215]
NPT878	Organism	Streptococcus mutans	Streptococcus mutans	MIC	=	3.13	ug.mL-1	PMID[550215]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	3.13	ug.mL-1	PMID[550215]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	MIC	>	50.0	ug.mL-1	PMID[550215]
NPT2900	Organism	Bifidobacterium longum	Bifidobacterium longum	MIC	<=	0.78	ug.mL-1	PMID[550215]
NPT3572	Organism	Bacteroides thetaiotaomicron	Bacteroides thetaiotaomicron	MIC	>	50.0	ug.mL-1	PMID[550215]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	MIC	<=	0.0075	ug.mL-1	PMID[550215]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	MIC	=	0.18	ug.mL-1	PMID[550215]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	4.0	ug.mL-1	PMID[550216]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	1.0	ug.mL-1	PMID[550216]
NPT729	Organism	Micrococcus luteus	Micrococcus luteus	MIC	=	4.0	ug.mL-1	PMID[550216]
NPT1261	Organism	Bacillus thuringiensis	Bacillus thuringiensis	MIC	=	2.0	ug.mL-1	PMID[550216]
NPT175	Organism	Enterococcus faecalis	Enterococcus faecalis	MIC	=	16.0	ug.mL-1	PMID[550216]
NPT20555	ORGANISM	SARS-CoV-2	Severe acute respiratory syndrome coronavirus 2	Hit score	=	0.1058	n.a.	PMID[550217]
NPT2940	Organism	Clostridium difficile	Clostridium difficile	MIC	=	100.0	nM	PMID[550218]
NPT2	Others	Unspecified		MIC	<=	2000.0	nM	PMID[550218]
NPT2	Others	Unspecified		MIC	>	242000.0	nM	PMID[550218]
NPT2	Others	Unspecified		MIC	=	30000.0	nM	PMID[550218]
NPT27	Others	Unspecified		Cp	=	25.0	ng/ml	PMID[550218]
NPT2940	Organism	Clostridium difficile	Clostridium difficile	MIC	=	60.0	nM	PMID[550219]
NPT2940	Organism	Clostridium difficile	Clostridium difficile	MIC	=	30.0	nM	PMID[550219]
NPT2940	Organism	Clostridium difficile	Clostridium difficile	MIC	=	10.0	nM	PMID[550219]
NPT2	Others	Unspecified		MIC	>	60500.0	nM	PMID[550219]
NPT1092	Organism	Bacteroides fragilis	Bacteroides fragilis	MIC	>	60500.0	nM	PMID[550219]
NPT27449	ORGANISM	Bifidobacterium bifidum	Bifidobacterium bifidum	MIC	>	242000.0	nM	PMID[550218]
NPT27450	ORGANISM	Bacteroides dorei	Bacteroides dorei	MIC	>	60500.0	nM	PMID[550219]

☑ 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 NPC136411 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	438
0.1-0.2	1810
0.2-0.3	4132
0.3-0.4	9677
0.4-0.5	10563
0.5-0.6	7071
0.6-0.7	8195
0.7-0.8	796
0.8-0.85	6
0.85-0.9	8
0.9-0.95	0
0.95-1	1

Similarity Score	Similarity Level	Natural Product ID
0.8305	Intermediate Similarity	NPC473696
0.8268	Intermediate Similarity	NPC474061
0.8268	Intermediate Similarity	NPC28669
0.8249	Intermediate Similarity	NPC472405
0.8249	Intermediate Similarity	NPC298401
0.8212	Intermediate Similarity	NPC173352
0.8212	Intermediate Similarity	NPC58653
0.8156	Intermediate Similarity	NPC470081
0.8116	Intermediate Similarity	NPC83933
0.8116	Intermediate Similarity	NPC167027
0.8085	Intermediate Similarity	NPC470103
0.8079	Intermediate Similarity	NPC472404
0.8079	Intermediate Similarity	NPC257309
0.8022	Intermediate Similarity	NPC472032
0.8	Intermediate Similarity	NPC474096
0.7958	Intermediate Similarity	NPC470100
0.7958	Intermediate Similarity	NPC470099
0.7944	Intermediate Similarity	NPC69868
0.7931	Intermediate Similarity	NPC133678
0.7887	Intermediate Similarity	NPC48822
0.7865	Intermediate Similarity	NPC39409
0.7849	Intermediate Similarity	NPC470422
0.7835	Intermediate Similarity	NPC247104
0.7817	Intermediate Similarity	NPC108744
0.7812	Intermediate Similarity	NPC471804
0.7812	Intermediate Similarity	NPC471812
0.7807	Intermediate Similarity	NPC477568
0.7784	Intermediate Similarity	NPC221185
0.7784	Intermediate Similarity	NPC477566
0.7784	Intermediate Similarity	NPC477567
0.774	Intermediate Similarity	NPC85735
0.7732	Intermediate Similarity	NPC471807
0.7732	Intermediate Similarity	NPC471806
0.7732	Intermediate Similarity	NPC471810
0.773	Intermediate Similarity	NPC249977
0.7717	Intermediate Similarity	NPC7752
0.7708	Intermediate Similarity	NPC471809
0.7708	Intermediate Similarity	NPC471811
0.768	Intermediate Similarity	NPC471813
0.768	Intermediate Similarity	NPC478226
0.768	Intermediate Similarity	NPC121100
0.768	Intermediate Similarity	NPC471805
0.767	Intermediate Similarity	NPC477569
0.7656	Intermediate Similarity	NPC195675
0.7656	Intermediate Similarity	NPC471808
0.7656	Intermediate Similarity	NPC471814
0.7629	Intermediate Similarity	NPC471803
0.7622	Intermediate Similarity	NPC475979
0.7617	Intermediate Similarity	NPC191606
0.7609	Intermediate Similarity	NPC245122
0.7606	Intermediate Similarity	NPC474857
0.7596	Intermediate Similarity	NPC470358
0.7592	Intermediate Similarity	NPC471801
0.7577	Intermediate Similarity	NPC474499
0.7576	Intermediate Similarity	NPC313541
0.7569	Intermediate Similarity	NPC69043
0.7569	Intermediate Similarity	NPC472890
0.7569	Intermediate Similarity	NPC478230
0.7568	Intermediate Similarity	NPC470563
0.7565	Intermediate Similarity	NPC99937
0.7554	Intermediate Similarity	NPC317544
0.7542	Intermediate Similarity	NPC475407
0.7527	Intermediate Similarity	NPC99216
0.7527	Intermediate Similarity	NPC478026
0.7527	Intermediate Similarity	NPC280497
0.7527	Intermediate Similarity	NPC294722
0.7526	Intermediate Similarity	NPC264922
0.7514	Intermediate Similarity	NPC473023
0.7514	Intermediate Similarity	NPC470561
0.7513	Intermediate Similarity	NPC288152
0.7513	Intermediate Similarity	NPC257011
0.7513	Intermediate Similarity	NPC137871
0.7513	Intermediate Similarity	NPC9002
0.75	Intermediate Similarity	NPC70016
0.75	Intermediate Similarity	NPC328093
0.75	Intermediate Similarity	NPC215921
0.7487	Intermediate Similarity	NPC193676
0.7487	Intermediate Similarity	NPC198163
0.7486	Intermediate Similarity	NPC472889
0.7486	Intermediate Similarity	NPC478225
0.7473	Intermediate Similarity	NPC172920
0.7473	Intermediate Similarity	NPC478221
0.7473	Intermediate Similarity	NPC170189
0.7473	Intermediate Similarity	NPC156624
0.7473	Intermediate Similarity	NPC208173
0.7472	Intermediate Similarity	NPC81835
0.7471	Intermediate Similarity	NPC158472
0.7461	Intermediate Similarity	NPC477860
0.7461	Intermediate Similarity	NPC151292
0.7461	Intermediate Similarity	NPC475161
0.746	Intermediate Similarity	NPC199079
0.746	Intermediate Similarity	NPC210808
0.7459	Intermediate Similarity	NPC76041
0.7459	Intermediate Similarity	NPC184284
0.7459	Intermediate Similarity	NPC478224
0.7449	Intermediate Similarity	NPC316091
0.7448	Intermediate Similarity	NPC28160
0.7448	Intermediate Similarity	NPC471802
0.7446	Intermediate Similarity	NPC279732
0.7436	Intermediate Similarity	NPC473686
0.7436	Intermediate Similarity	NPC475220
0.7436	Intermediate Similarity	NPC229817
0.7436	Intermediate Similarity	NPC221140
0.7436	Intermediate Similarity	NPC475352
0.7435	Intermediate Similarity	NPC63105
0.743	Intermediate Similarity	NPC221352
0.7429	Intermediate Similarity	NPC53649
0.7421	Intermediate Similarity	NPC470560
0.7421	Intermediate Similarity	NPC183441
0.7419	Intermediate Similarity	NPC474763
0.7419	Intermediate Similarity	NPC298171
0.7419	Intermediate Similarity	NPC291957
0.7419	Intermediate Similarity	NPC14030
0.7418	Intermediate Similarity	NPC478231
0.7418	Intermediate Similarity	NPC472127
0.7418	Intermediate Similarity	NPC185103
0.7418	Intermediate Similarity	NPC137301
0.7418	Intermediate Similarity	NPC472128
0.7413	Intermediate Similarity	NPC154720
0.7405	Intermediate Similarity	NPC271479
0.7396	Intermediate Similarity	NPC176246
0.7396	Intermediate Similarity	NPC45072
0.7396	Intermediate Similarity	NPC175804
0.7394	Intermediate Similarity	NPC329119
0.7394	Intermediate Similarity	NPC262222
0.7394	Intermediate Similarity	NPC68592
0.7394	Intermediate Similarity	NPC298666
0.7391	Intermediate Similarity	NPC4747
0.7391	Intermediate Similarity	NPC104275
0.7391	Intermediate Similarity	NPC43638
0.7389	Intermediate Similarity	NPC476684
0.7389	Intermediate Similarity	NPC237440
0.7389	Intermediate Similarity	NPC270160
0.7387	Intermediate Similarity	NPC214901
0.738	Intermediate Similarity	NPC470898
0.738	Intermediate Similarity	NPC469651
0.738	Intermediate Similarity	NPC473644
0.7374	Intermediate Similarity	NPC471734
0.7374	Intermediate Similarity	NPC264302
0.7371	Intermediate Similarity	NPC470453
0.7371	Intermediate Similarity	NPC164047
0.7371	Intermediate Similarity	NPC470448
0.7371	Intermediate Similarity	NPC469371
0.7371	Intermediate Similarity	NPC470452
0.7368	Intermediate Similarity	NPC277865
0.7368	Intermediate Similarity	NPC175429
0.7368	Intermediate Similarity	NPC209550
0.7368	Intermediate Similarity	NPC298778
0.7368	Intermediate Similarity	NPC470562
0.7368	Intermediate Similarity	NPC138990
0.7368	Intermediate Similarity	NPC470565
0.7368	Intermediate Similarity	NPC470272
0.7368	Intermediate Similarity	NPC277532
0.7366	Intermediate Similarity	NPC474779
0.7366	Intermediate Similarity	NPC101636
0.7363	Intermediate Similarity	NPC115249
0.7363	Intermediate Similarity	NPC167903
0.736	Intermediate Similarity	NPC83272
0.7358	Intermediate Similarity	NPC115447
0.7358	Intermediate Similarity	NPC266513
0.7358	Intermediate Similarity	NPC470582
0.7358	Intermediate Similarity	NPC120952
0.7358	Intermediate Similarity	NPC470581
0.7358	Intermediate Similarity	NPC469418
0.7354	Intermediate Similarity	NPC470271
0.7354	Intermediate Similarity	NPC311389
0.7354	Intermediate Similarity	NPC116745
0.7354	Intermediate Similarity	NPC298847
0.7351	Intermediate Similarity	NPC308265
0.7351	Intermediate Similarity	NPC470559
0.7351	Intermediate Similarity	NPC53139
0.7348	Intermediate Similarity	NPC56204
0.7348	Intermediate Similarity	NPC140151
0.7348	Intermediate Similarity	NPC472891
0.7348	Intermediate Similarity	NPC213723
0.7347	Intermediate Similarity	NPC87583
0.7345	Intermediate Similarity	NPC472610
0.7344	Intermediate Similarity	NPC469354
0.7344	Intermediate Similarity	NPC19056
0.7344	Intermediate Similarity	NPC470583
0.7344	Intermediate Similarity	NPC68381
0.7344	Intermediate Similarity	NPC474345
0.734	Intermediate Similarity	NPC68850
0.734	Intermediate Similarity	NPC327652
0.734	Intermediate Similarity	NPC478020
0.734	Intermediate Similarity	NPC478022
0.7337	Intermediate Similarity	NPC220369
0.7337	Intermediate Similarity	NPC283480
0.7337	Intermediate Similarity	NPC148323
0.7337	Intermediate Similarity	NPC127406
0.7333	Intermediate Similarity	NPC35924
0.7333	Intermediate Similarity	NPC156785
0.7333	Intermediate Similarity	NPC241781
0.7333	Intermediate Similarity	NPC473717
0.7333	Intermediate Similarity	NPC473631
0.7333	Intermediate Similarity	NPC199172
0.7333	Intermediate Similarity	NPC475662
0.7333	Intermediate Similarity	NPC293227
0.7333	Intermediate Similarity	NPC162394
0.733	Intermediate Similarity	NPC158634

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 NPC136411 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	363
0.1-0.2	1051
0.2-0.3	2263
0.3-0.4	2967
0.4-0.5	1808
0.5-0.6	522
0.6-0.7	171
0.7-0.8	5
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.7277	Intermediate Similarity	NPD7472	Approved
0.7254	Intermediate Similarity	NPD7808	Phase 3
0.7225	Intermediate Similarity	NPD7054	Approved
0.7204	Intermediate Similarity	NPD4381	Clinical (unspecified phase)
0.7202	Intermediate Similarity	NPD7251	Discontinued
0.7188	Intermediate Similarity	NPD7074	Phase 3
0.715	Intermediate Similarity	NPD6797	Phase 2
0.7136	Intermediate Similarity	NPD7879	Clinical (unspecified phase)
0.7135	Intermediate Similarity	NPD7804	Clinical (unspecified phase)
0.7043	Intermediate Similarity	NPD7819	Suspended
0.7041	Intermediate Similarity	NPD8313	Approved
0.7041	Intermediate Similarity	NPD8312	Approved
0.6995	Remote Similarity	NPD3818	Discontinued
0.699	Remote Similarity	NPD4338	Clinical (unspecified phase)
0.6939	Remote Similarity	NPD6559	Discontinued
0.6931	Remote Similarity	NPD7075	Discontinued
0.6927	Remote Similarity	NPD970	Clinical (unspecified phase)
0.6923	Remote Similarity	NPD8319	Approved
0.6923	Remote Similarity	NPD8320	Phase 1
0.6891	Remote Similarity	NPD2403	Approved
0.6885	Remote Similarity	NPD2532	Approved
0.6885	Remote Similarity	NPD2534	Approved
0.6885	Remote Similarity	NPD2533	Approved
0.6882	Remote Similarity	NPD4380	Phase 2
0.6878	Remote Similarity	NPD7700	Phase 2
0.6878	Remote Similarity	NPD7699	Phase 2
0.6872	Remote Similarity	NPD8151	Discontinued
0.6798	Remote Similarity	NPD4978	Clinical (unspecified phase)
0.6772	Remote Similarity	NPD7096	Clinical (unspecified phase)
0.6769	Remote Similarity	NPD7473	Discontinued
0.6768	Remote Similarity	NPD7685	Pre-registration
0.6766	Remote Similarity	NPD8150	Discontinued
0.6735	Remote Similarity	NPD7228	Approved
0.6732	Remote Similarity	NPD6534	Approved
0.6732	Remote Similarity	NPD6535	Approved
0.672	Remote Similarity	NPD1934	Approved
0.6718	Remote Similarity	NPD6166	Phase 2
0.6718	Remote Similarity	NPD6167	Clinical (unspecified phase)
0.6718	Remote Similarity	NPD6168	Clinical (unspecified phase)
0.6714	Remote Similarity	NPD7435	Discontinued
0.6702	Remote Similarity	NPD4868	Clinical (unspecified phase)
0.6701	Remote Similarity	NPD6232	Discontinued
0.6685	Remote Similarity	NPD7266	Discontinued
0.6684	Remote Similarity	NPD2393	Clinical (unspecified phase)
0.6684	Remote Similarity	NPD2370	Clinical (unspecified phase)
0.6651	Remote Similarity	NPD7783	Phase 2
0.6651	Remote Similarity	NPD7782	Clinical (unspecified phase)
0.6649	Remote Similarity	NPD8443	Clinical (unspecified phase)
0.6649	Remote Similarity	NPD8438	Clinical (unspecified phase)
0.6649	Remote Similarity	NPD3817	Phase 2
0.6635	Remote Similarity	NPD7696	Phase 3
0.6635	Remote Similarity	NPD7698	Approved
0.6635	Remote Similarity	NPD7697	Approved
0.6633	Remote Similarity	NPD7993	Clinical (unspecified phase)
0.6632	Remote Similarity	NPD6801	Discontinued
0.6616	Remote Similarity	NPD5844	Phase 1
0.6605	Remote Similarity	NPD7874	Approved
0.6605	Remote Similarity	NPD7875	Clinical (unspecified phase)
0.6592	Remote Similarity	NPD230	Phase 1
0.6589	Remote Similarity	NPD7701	Phase 2
0.6576	Remote Similarity	NPD1878	Clinical (unspecified phase)
0.6571	Remote Similarity	NPD6777	Approved
0.6571	Remote Similarity	NPD6776	Approved
0.6571	Remote Similarity	NPD6781	Approved
0.6571	Remote Similarity	NPD6778	Approved
0.6571	Remote Similarity	NPD6780	Approved
0.6571	Remote Similarity	NPD6779	Approved
0.6571	Remote Similarity	NPD6782	Approved
0.657	Remote Similarity	NPD4363	Phase 3
0.657	Remote Similarity	NPD4360	Phase 2
0.6564	Remote Similarity	NPD7199	Phase 2
0.6564	Remote Similarity	NPD6959	Discontinued
0.6562	Remote Similarity	NPD5402	Approved
0.6559	Remote Similarity	NPD6799	Approved
0.6552	Remote Similarity	NPD8055	Clinical (unspecified phase)
0.6546	Remote Similarity	NPD6234	Discontinued
0.6545	Remote Similarity	NPD37	Approved
0.6537	Remote Similarity	NPD8397	Clinical (unspecified phase)
0.6531	Remote Similarity	NPD5710	Approved
0.6531	Remote Similarity	NPD5711	Approved
0.6528	Remote Similarity	NPD4967	Phase 2
0.6528	Remote Similarity	NPD4965	Approved
0.6528	Remote Similarity	NPD4966	Approved
0.6526	Remote Similarity	NPD7870	Phase 2
0.6526	Remote Similarity	NPD7871	Phase 2
0.6517	Remote Similarity	NPD7240	Approved
0.651	Remote Similarity	NPD1465	Phase 2
0.651	Remote Similarity	NPD8455	Phase 2
0.651	Remote Similarity	NPD2801	Approved
0.6508	Remote Similarity	NPD1653	Approved
0.6498	Remote Similarity	NPD7801	Approved
0.6492	Remote Similarity	NPD7411	Suspended
0.6484	Remote Similarity	NPD7930	Approved
0.6482	Remote Similarity	NPD3751	Discontinued
0.6467	Remote Similarity	NPD1549	Phase 2
0.6465	Remote Similarity	NPD7852	Clinical (unspecified phase)
0.6455	Remote Similarity	NPD5403	Approved
0.6452	Remote Similarity	NPD6190	Approved
0.6443	Remote Similarity	NPD3882	Suspended
0.6443	Remote Similarity	NPD7768	Phase 2
0.6442	Remote Similarity	NPD6214	Clinical (unspecified phase)
0.6442	Remote Similarity	NPD6213	Phase 3
0.6442	Remote Similarity	NPD6212	Phase 3
0.644	Remote Similarity	NPD6599	Discontinued
0.6432	Remote Similarity	NPD6823	Phase 2
0.6429	Remote Similarity	NPD5494	Approved
0.6414	Remote Similarity	NPD7184	Clinical (unspecified phase)
0.6413	Remote Similarity	NPD1552	Clinical (unspecified phase)
0.6413	Remote Similarity	NPD1550	Clinical (unspecified phase)
0.641	Remote Similarity	NPD3749	Approved
0.6406	Remote Similarity	NPD958	Approved
0.6393	Remote Similarity	NPD1510	Phase 2
0.6383	Remote Similarity	NPD1511	Approved
0.6368	Remote Similarity	NPD6980	Clinical (unspecified phase)
0.6364	Remote Similarity	NPD3787	Discontinued
0.6359	Remote Similarity	NPD8434	Phase 2
0.6349	Remote Similarity	NPD7410	Clinical (unspecified phase)
0.6349	Remote Similarity	NPD5401	Approved
0.6349	Remote Similarity	NPD4378	Clinical (unspecified phase)
0.633	Remote Similarity	NPD5058	Phase 3
0.6318	Remote Similarity	NPD7799	Discontinued
0.6316	Remote Similarity	NPD1940	Clinical (unspecified phase)
0.6316	Remote Similarity	NPD1512	Approved
0.6313	Remote Similarity	NPD7584	Approved
0.6311	Remote Similarity	NPD8155	Clinical (unspecified phase)
0.631	Remote Similarity	NPD3750	Approved
0.631	Remote Similarity	NPD6398	Clinical (unspecified phase)
0.631	Remote Similarity	NPD4628	Phase 3
0.6304	Remote Similarity	NPD651	Clinical (unspecified phase)
0.6303	Remote Similarity	NPD4362	Clinical (unspecified phase)
0.6303	Remote Similarity	NPD4361	Phase 2
0.6284	Remote Similarity	NPD6651	Approved
0.6277	Remote Similarity	NPD3887	Approved
0.6277	Remote Similarity	NPD2354	Approved
0.6275	Remote Similarity	NPD8368	Discontinued
0.627	Remote Similarity	NPD2796	Approved
0.627	Remote Similarity	NPD2935	Discontinued
0.6267	Remote Similarity	NPD7211	Clinical (unspecified phase)
0.6264	Remote Similarity	NPD1240	Approved
0.6264	Remote Similarity	NPD7966	Clinical (unspecified phase)
0.6263	Remote Similarity	NPD8389	Clinical (unspecified phase)
0.6256	Remote Similarity	NPD6312	Discontinued
0.625	Remote Similarity	NPD957	Approved
0.6232	Remote Similarity	NPD6784	Approved
0.6232	Remote Similarity	NPD6785	Approved
0.6218	Remote Similarity	NPD7458	Discontinued
0.6216	Remote Similarity	NPD1509	Clinical (unspecified phase)
0.6211	Remote Similarity	NPD7390	Discontinued
0.621	Remote Similarity	NPD7585	Approved
0.6207	Remote Similarity	NPD8470	Clinical (unspecified phase)
0.6196	Remote Similarity	NPD1607	Approved
0.6186	Remote Similarity	NPD4914	Approved
0.6184	Remote Similarity	NPD8407	Phase 2
0.6183	Remote Similarity	NPD5404	Approved
0.6183	Remote Similarity	NPD1551	Phase 2
0.6183	Remote Similarity	NPD5408	Approved
0.6183	Remote Similarity	NPD5406	Approved
0.6183	Remote Similarity	NPD5405	Approved
0.6178	Remote Similarity	NPD1578	Phase 2
0.6175	Remote Similarity	NPD943	Approved
0.6175	Remote Similarity	NPD7680	Approved
0.617	Remote Similarity	NPD2800	Approved
0.6167	Remote Similarity	NPD8366	Approved
0.6164	Remote Similarity	NPD7583	Approved
0.6154	Remote Similarity	NPD3764	Approved
0.6154	Remote Similarity	NPD6859	Clinical (unspecified phase)
0.6149	Remote Similarity	NPD9545	Approved
0.6141	Remote Similarity	NPD5123	Clinical (unspecified phase)
0.6141	Remote Similarity	NPD5124	Phase 1
0.614	Remote Similarity	NPD7237	Clinical (unspecified phase)
0.6134	Remote Similarity	NPD3226	Approved
0.6126	Remote Similarity	NPD6143	Clinical (unspecified phase)
0.6121	Remote Similarity	NPD8090	Clinical (unspecified phase)
0.6096	Remote Similarity	NPD6100	Approved
0.6096	Remote Similarity	NPD6099	Approved
0.6085	Remote Similarity	NPD6674	Discontinued
0.6075	Remote Similarity	NPD4537	Clinical (unspecified phase)
0.6075	Remote Similarity	NPD4538	Approved
0.6075	Remote Similarity	NPD4536	Approved
0.6064	Remote Similarity	NPD2353	Approved
0.6064	Remote Similarity	NPD2346	Discontinued
0.6064	Remote Similarity	NPD2355	Clinical (unspecified phase)
0.6061	Remote Similarity	NPD5353	Approved
0.6061	Remote Similarity	NPD8491	Approved
0.6055	Remote Similarity	NPD4387	Approved
0.6055	Remote Similarity	NPD4386	Approved
0.6054	Remote Similarity	NPD1184	Approved
0.6051	Remote Similarity	NPD5808	Clinical (unspecified phase)
0.6045	Remote Similarity	NPD7999	Approved
0.6043	Remote Similarity	NPD3748	Approved
0.6034	Remote Similarity	NPD8059	Phase 3
0.6034	Remote Similarity	NPD9493	Approved
0.6034	Remote Similarity	NPD8058	Clinical (unspecified phase)
0.6032	Remote Similarity	NPD5958	Discontinued
0.6032	Remote Similarity	NPD4534	Discontinued
0.602	Remote Similarity	NPD4972	Discontinued
0.601	Remote Similarity	NPD7004	Clinical (unspecified phase)
0.601	Remote Similarity	NPD7422	Clinical (unspecified phase)
0.6	Remote Similarity	NPD7421	Clinical (unspecified phase)
0.5991	Remote Similarity	NPD5544	Approved

Bioactivity similarity: Similar Natural Products in NPASS

Bioactivity similarity was calculated based on bioactivity descriptors of compounds. The bioactivity descriptors were calculated by a recently developed AI algorithm Chemical Checker (CC) [Nature Biotechnology, 38:1087–1096, 2020; Nature Communications, 12:3932, 2021], which evaluated bioactivity similarities at five levels:
☉ A: chemistry similarity;
☉ B: biological targets similarity;
☉ C: networks similarity;
☉ D: cell-based bioactivity similarity;
☉ E: similarity based on clinical data.

Those 5 categories of CC bioactivity descriptors were calculated and then subjected to manifold projection using UMAP algorithm, to project all NPs on a 2-Dimensional space. The current NP was highlighted with a small circle in the 2-D map. Below figures: left-to-right, A-to-E.

A: chemistry similarity

B: biological targets similarity

C: networks similarity

D: cell-based bioactivity similarity

E: similarity based on clinical data