NPASS Natural Product

Natural Product: NPC160381

Natural Product ID:	NPC160381
Common Name:	Methyl Carbazole-3-Carboxylate
IUPAC Name:	methyl 9H-carbazole-3-carboxylate
Synonyms:	Methyl Carbazole-3-Carboxylate
Molecular Formula:	C14H11NO2
Standard InCHIKey:	LZXXHWWSVRIDGR-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C14H11NO2/c1-17-14(16)9-6-7-13-11(8-9)10-4-2-3-5-12(10)15-13/h2-8,15H,1H3
Canonical SMILES:	COC(=O)c1ccc2c(c1)c1ccccc1[nH]2
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

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Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Isolation Part	Collection Location	Collection Time	Reference
NPO12271	Micromelum hirsutum	Species	Rutaceae	Eukaryota				TCMID*
NPO1660	Ligularia subspicata	Species	Asteraceae	Eukaryota				UNPD*
NPO18135	Clausena vestita	Species	Rutaceae	Eukaryota	Whole Plants	Yunnan Province, China	2008-JAN	PMID[22093759]
NPO19266	Clausena excavata	Species	Rutaceae	Eukaryota				TCMID*
NPO21171	Rubus thibetanus	Species	Rosaceae	Eukaryota				UNPD*
NPO23710	Otholobium pubescens	Species	Fabaceae	Eukaryota				UNPD*
NPO24890	Iris sanguinea	Species	Iridaceae	Eukaryota				UNPD*
NPO25073	Saccharina latissima	Species	Laminariaceae	Eukaryota				UNPD*
NPO25248	Gloydius blomhoffii	Species	Viperidae	Eukaryota				UNPD*
NPO27349	Rhododendron edgeworthii	Species	Ericaceae	Eukaryota				UNPD*

Showing 1 to 10 of 33 entries

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Biological Activity

Activity Type	# Activity
IC50	7
MIC	2
Others	9

Activity Type	# Activity
Cell Line	8
Individual Protein	2
Organism	2
Others	6

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT19	Organism	Escherichia coli	Escherichia coli	MIC	=	128	ug/ml	22482432
NPT2	Others	Unspecified		Activity	=	21.7	%	10650093
NPT2	Others	Unspecified		Activity	=	46.3	%	10650093
NPT2	Others	Unspecified		Activity	=	81.4	%	10650093
NPT2	Others	Unspecified		Activity	=	100	%	10650093
NPT2	Others	Unspecified		IC50	=	4300	nM	24798144
NPT2	Others	Unspecified		IC50	>	10000	nM	24798144
NPT4846	Individual Protein	Fructose-1,6-bisphosphatase 1	Mus musculus	IC50	>	300000	nM	19143528
NPT566	Organism	Salmonella typhimurium	Salmonella enterica subsp. enterica serovar Typhimurium	MIC	=	128	ug/ml	22482432
NPT639	Cell Line	NCI-H187	Homo sapiens	IC50	=	95800	nM	22482432

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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 NPC160381 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	270
0.1-0.2	1902
0.2-0.3	7264
0.3-0.4	8221
0.4-0.5	9991
0.5-0.6	1458
0.6-0.7	1337
0.7-0.8	389
0.8-0.85	42
0.85-0.9	13
0.9-0.95	2
0.95-1	0

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Similarity Score	Similarity Level	Natural Product ID
0.7447	Intermediate Similarity	NPC84478
0.7448	Intermediate Similarity	NPC472113
0.7449	Intermediate Similarity	NPC49196
0.7449	Intermediate Similarity	NPC195461
0.7449	Intermediate Similarity	NPC79129

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 NPC160381 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	207
0.1-0.2	686
0.2-0.3	919
0.3-0.4	1032
0.4-0.5	3105
0.5-0.6	2221
0.6-0.7	863
0.7-0.8	120
0.8-0.85	7
0.85-0.9	1
0.9-0.95	0
0.95-1	0

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.6845	Remote Similarity	NPD7957	Phase 1
0.6847	Remote Similarity	NPD5805	Approved
0.6847	Remote Similarity	NPD6479	Discontinued
0.6852	Remote Similarity	NPD6247	Clinical (unspecified phase)
0.6853	Remote Similarity	NPD7956	Approved

Showing 1 to 5 of 200 entries

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Structure

External Identifiers

PubChem CID	504069
ChEMBL	CHEMBL446253
ZINC

Physicochemical Properties

Molecular Weight:	225.08
ALogP:	-0.4092
MLogP:	2.67
XLogP:	3.425
# Rotatable Bonds:	3
Polar Surface Area:	42.09
# H-Bond Aceptor:	3
# H-Bond Donor:	1
# Rings:	3
# Heavy Atoms:	17

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