NPASS Natural Product

Natural Product: NPC15573

Natural Product ID:	NPC15573
Common Name:	1,2,3,4-Tetrahydro-Beta-Carboline-3-Carboxylic Acid
IUPAC Name:	2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
Synonyms:
Molecular Formula:	C12H12N2O2
Standard InCHIKey:	FSNCEEGOMTYXKY-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C12H12N2O2/c15-12(16)10-5-8-7-3-1-2-4-9(7)14-11(8)6-13-10/h1-4,10,13-14H,5-6H2,(H,15,16)
Canonical SMILES:	OC(=O)C1NCc2c(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	Reference
NPO17164	Rattus norvegicus	Species	Muridae	Eukaryota		PMID[8452569]
NPO1797	Homo sapiens	Species	Hominidae	Eukaryota	urine	PMID[2019874]
NPO19787	Citrus sinensis	Species	Rutaceae	Eukaryota	fruit	PMID[10606547]
NPO19866	Arabidopsis thaliana	Species	Brassicaceae	Eukaryota	Root	PMID[25518943]
NPO19866	Arabidopsis thaliana	Species	Brassicaceae	Eukaryota	Root	PMID[25457500]
NPO25443	Citrus reticulata	Species	Rutaceae	Eukaryota	fruit	PMID[10606547]
NPO319	Citrus limon	Species	Rutaceae	Eukaryota	fruit	PMID[10606547]
NPO4520	Allium macrostemon	Species	Amaryllidaceae	Eukaryota		TM-MC*
NPO8321	Allium chinense	Species	Amaryllidaceae	Eukaryota		TM-MC*

Showing 1 to 9 of 9 entries

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Biological Activity

Activity Type	# Activity
IC50	4
Others	2

Activity Type	# Activity
Cell Line	2
Individual Protein	1
Others	2
Protein Complex	1

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT1325	Protein Complex	GABA-A receptor; anion channel	Bos taurus	IC50	=	22000	nM	6300400
NPT178	Individual Protein	Protein-tyrosine phosphatase 1B	Homo sapiens	Inhibition	=	26	%	25819098
NPT2	Others	Unspecified		GI	=	53.42	%	21060288
NPT2	Others	Unspecified		IC50	>	50000	nM	26235951
NPT376	Cell Line	A498	Homo sapiens	IC50	>	50000	nM	26235951
NPT407	Cell Line	COLO 205	Homo sapiens	IC50	>	50000	nM	26235951

Showing 1 to 6 of 6 entries

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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 NPC15573 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	227
0.1-0.2	1680
0.2-0.3	9980
0.3-0.4	13610
0.4-0.5	2122
0.5-0.6	1588
0.6-0.7	1091
0.7-0.8	496
0.8-0.85	69
0.85-0.9	16
0.9-0.95	6
0.95-1	4

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Similarity Score	Similarity Level	Natural Product ID
0.7654	Intermediate Similarity	NPC248454
0.7654	Intermediate Similarity	NPC218268
0.7661	Intermediate Similarity	NPC469785
0.7665	Intermediate Similarity	NPC477979
0.7665	Intermediate Similarity	NPC313640

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 NPC15573 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	158
0.1-0.2	441
0.2-0.3	1059
0.3-0.4	1367
0.4-0.5	2454
0.5-0.6	2453
0.6-0.7	1021
0.7-0.8	191
0.8-0.85	8
0.85-0.9	8
0.9-0.95	1
0.95-1	0

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.7033	Intermediate Similarity	NPD7716	Approved
0.7033	Intermediate Similarity	NPD7717	Approved
0.7035	Intermediate Similarity	NPD5254	Discontinued
0.7042	Intermediate Similarity	NPD6263	Clinical (unspecified phase)
0.7042	Intermediate Similarity	NPD4885	Approved

Showing 1 to 5 of 200 entries

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Structure

External Identifiers

PubChem CID	98285;3288669
ChEMBL	CHEMBL149177
ZINC

Physicochemical Properties

Molecular Weight:	216.09
ALogP:	-1.1637
MLogP:	2.34
XLogP:	1.46
# Rotatable Bonds:	2
Polar Surface Area:	65.12
# H-Bond Aceptor:	4
# H-Bond Donor:	3
# Rings:	3
# Heavy Atoms:	16

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