NPASS Natural Product

Natural Product: NPC207516

Natural Product ID:	NPC207516
Common Name:	3,4,5-Triacetoxybenzoic Acid
IUPAC Name:	3,4,5-triacetyloxybenzoic acid
Synonyms:	3,4,5-Triacetylbenzoic Acid
Molecular Formula:	C13H12O8
Standard InCHIKey:	BJCGLAAQSUGMKB-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C13H12O8/c1-6(14)19-10-4-9(13(17)18)5-11(20-7(2)15)12(10)21-8(3)16/h4-5H,1-3H3,(H,17,18)
Canonical SMILES:	CC(=O)Oc1c(OC(=O)C)cc(cc1OC(=O)C)C(=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
NPO10417	Ipomoea digitata	Species	Convolvulaceae	Eukaryota	UNPD*
NPO10989	Annona cornifolia	Species	Annonaceae	Eukaryota	UNPD*
NPO11538	Salvia syriaca	Species	Lamiaceae	Eukaryota	UNPD*
NPO11641	Solanum laxum	Species	Solanaceae	Eukaryota	UNPD*
NPO11917	Asterospicularia laurae	Species	Xeniidae	Eukaryota	UNPD*
NPO12703	Eucalyptus melliodora	Species	Myrtaceae	Eukaryota	UNPD*
NPO13167	Scutellaria amoena	Species	Lamiaceae	Eukaryota	UNPD*
NPO13407	Goniothalamus malayanus	Species	Annonaceae	Eukaryota	UNPD*
NPO13642	Pastinaca sativa	Species	Apiaceae	Eukaryota	UNPD*
NPO13847	Streptomyces avermitilis	Species	Streptomycetaceae	Bacteria	UNPD*

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Biological Activity

Activity Type	# Activity
MIC	11

Activity Type	# Activity
Organism	11

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT185	Organism	Aspergillus flavus	Aspergillus flavus	MIC	>	250	ug/ml	19232493
NPT186	Organism	Candida tropicalis	Candida tropicalis	MIC	>	250	ug/ml	19232493
NPT20	Organism	Candida albicans	Candida albicans	MIC	>	250	ug/ml	19232493
NPT21	Organism	Aspergillus niger	Aspergillus niger	MIC	>	250	ug/ml	19232493
NPT312	Organism	Saccharomyces cerevisiae	Saccharomyces cerevisiae	MIC	>	250	ug/ml	19232493
NPT327	Organism	Microsporum gypseum	Microsporum gypseum	MIC	>	250	ug/ml	19232493
NPT328	Organism	Epidermophyton floccosum	Epidermophyton floccosum	MIC	>	250	ug/ml	19232493
NPT329	Organism	Trichophyton rubrum	Trichophyton rubrum	MIC	>	250	ug/ml	19232493
NPT330	Organism	Trichophyton mentagrophytes	Trichophyton mentagrophytes	MIC	>	250	ug/ml	19232493
NPT85	Organism	Filobasidiella neoformans	Cryptococcus neoformans	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 NPC207516 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	278
0.1-0.2	1239
0.2-0.3	3380
0.3-0.4	6755
0.4-0.5	5792
0.5-0.6	2572
0.6-0.7	4353
0.7-0.8	5571
0.8-0.85	865
0.85-0.9	71
0.9-0.95	12
0.95-1	1

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Similarity Score	Similarity Level	Natural Product ID
0.8344	Intermediate Similarity	NPC167091
0.8344	Intermediate Similarity	NPC276409
0.8344	Intermediate Similarity	NPC281477
0.8344	Intermediate Similarity	NPC250822
0.8344	Intermediate Similarity	NPC191046

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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 NPC207516 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	282
0.1-0.2	912
0.2-0.3	1997
0.3-0.4	2566
0.4-0.5	1729
0.5-0.6	1086
0.6-0.7	423
0.7-0.8	150
0.8-0.85	13
0.85-0.9	3
0.9-0.95	0
0.95-1	0

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.68	Remote Similarity	NPD2614	Approved
0.6803	Remote Similarity	NPD4749	Approved
0.6815	Remote Similarity	NPD2654	Approved
0.6821	Remote Similarity	NPD6798	Discontinued
0.6831	Remote Similarity	NPD7501	Clinical (unspecified phase)

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Structure

CID207516 OpenBabel06191715592D 21 21 0 0 0 0 0 0 0 0999 V2000 2.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0000 0.0000 C 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 2.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 2 7 1 0 0 0 0 3 8 1 0 0 0 0 4 9 2 0 0 0 0 4 10 1 0 0 0 0 5 9 1 0 0 0 0 5 11 2 0 0 0 0 6 14 2 0 0 0 0 6 19 1 0 0 0 0 7 15 2 0 0 0 0 7 20 1 0 0 0 0 8 16 2 0 0 0 0 8 21 1 0 0 0 0 9 13 1 0 0 0 0 10 12 2 0 0 0 0 10 19 1 0 0 0 0 11 12 1 0 0 0 0 11 20 1 0 0 0 0 12 21 1 0 0 0 0 13 17 2 0 0 0 0 13 18 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	95088
ChEMBL	CHEMBL505054
ZINC

Physicochemical Properties

Molecular Weight:	296.05
ALogP:	-0.4834
MLogP:	2.01
XLogP:	1.364
# Rotatable Bonds:	11
Polar Surface Area:	116.2
# H-Bond Aceptor:	5
# H-Bond Donor:	1
# Rings:	1
# Heavy Atoms:	21

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