NPASS Natural Product

Natural Product: NPC1321

Natural Product ID:	NPC1321
Common Name:	Ethylgallate
IUPAC Name:	ethyl 3,4,5-trihydroxybenzoate
Synonyms:	E313
Molecular Formula:	C9H10O5
Standard InCHIKey:	VFPFQHQNJCMNBZ-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C9H10O5/c1-2-14-9(13)5-3-6(10)8(12)7(11)4-5/h3-4,10-12H,2H2,1H3
Canonical SMILES:	CCOC(=O)c1cc(O)c(c(c1)O)O
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

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Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Reference
NPO10396	Pteris australis	Species	Pteridaceae	Eukaryota	UNPD*
NPO10997	Kitasatospora mediocidica	Species	Streptomycetaceae	Bacteria	UNPD*
NPO11357	Nephelium lappaceum	Species	Sapindaceae	Eukaryota	UNPD*
NPO11636	Ideopsis similis	Species	Nymphalidae	Eukaryota	UNPD*
NPO11872	Eleutherococcus senticosus	Species	Araliaceae	Eukaryota	TCMID*
NPO1191	Castanea mollissima	Species	Fagaceae	Eukaryota	TCM_Taiwan*
NPO1191	Castanea mollissima	Species	Fagaceae	Eukaryota	HerDing*
NPO1191	Castanea mollissima	Species	Fagaceae	Eukaryota	TCMID*
NPO12378	Streptomyces blastmyceticus	Species	Streptomycetaceae	Bacteria	UNPD*
NPO1245	Eunicella cavolinii	Species	Gorgoniidae	Eukaryota	UNPD*

Showing 1 to 10 of 135 entries

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Biological Activity

Activity Type	# Activity
EC50	3
IC50	2
MIC	11
Others	8

Activity Type	# Activity
Cell Line	2
Individual Protein	1
Organism	15
Others	6

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT116	Cell Line	HL-60	Homo sapiens	IC50	=	42000	nM	18693020
NPT185	Organism	Aspergillus flavus	Aspergillus flavus	MIC	>	250	ug/ml	19232493
NPT186	Organism	Candida tropicalis	Candida tropicalis	MIC	>	250	ug/ml	19232493
NPT2	Others	Unspecified		Survival	=	55.7	%	25074815
NPT2	Others	Unspecified		EC50	=	19000	nM	25617695
NPT2	Others	Unspecified		CC50	=	45000	nM	25617695
NPT2	Others	Unspecified		EC90	>	0.045	nM	25617695
NPT2	Others	Unspecified		Activity	=	100	%	26629858
NPT20	Organism	Candida albicans	Candida albicans	MIC	>	250	ug/ml	19232493
NPT21	Organism	Aspergillus niger	Aspergillus niger	MIC	>	250	ug/ml	19232493

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Similar Natural Products 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 NPC1321 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	226
0.1-0.2	1031
0.2-0.3	2792
0.3-0.4	5669
0.4-0.5	7281
0.5-0.6	2782
0.6-0.7	4761
0.7-0.8	5564
0.8-0.85	668
0.85-0.9	86
0.9-0.95	23
0.95-1	6

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Similarity Score	Similarity Level	Natural Product ID
0.8357	Intermediate Similarity	NPC94248
0.8357	Intermediate Similarity	NPC478200
0.8358	Intermediate Similarity	NPC281020
0.8367	Intermediate Similarity	NPC93498
0.8367	Intermediate Similarity	NPC163883

Showing 1 to 5 of 200 entries

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Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC1321 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	225
0.1-0.2	824
0.2-0.3	1887
0.3-0.4	2626
0.4-0.5	1922
0.5-0.6	1141
0.6-0.7	405
0.7-0.8	114
0.8-0.85	13
0.85-0.9	2
0.9-0.95	1
0.95-1	1

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.669	Remote Similarity	NPD4196	Clinical (unspecified phase)
0.6691	Remote Similarity	NPD3022	Approved
0.6691	Remote Similarity	NPD3021	Approved
0.6691	Remote Similarity	NPD690	Clinical (unspecified phase)
0.6707	Remote Similarity	NPD7229	Phase 3

Showing 1 to 5 of 200 entries

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Structure

External Identifiers

PubChem CID	13250
ChEMBL	CHEMBL453196
ZINC

Physicochemical Properties

Molecular Weight:	198.05
ALogP:	-1.1193
MLogP:	1.9
XLogP:	0.746
# Rotatable Bonds:	7
Polar Surface Area:	86.99
# H-Bond Aceptor:	2
# H-Bond Donor:	3
# Rings:	1
# Heavy Atoms:	14

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