NPASS Natural Product

Natural Product: NPC62272

Natural Product ID:	NPC62272
Common Name:	Pamoic Acid
IUPAC Name:	4-[(3-carboxy-2-hydroxynaphthalen-1-yl)methyl]-3-hydroxynaphthalene-2-carboxylic acid
Synonyms:	Pamoic Acid
Molecular Formula:	C23H16O6
Standard InCHIKey:	WLJNZVDCPSBLRP-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C23H16O6/c24-20-16(14-7-3-1-5-12(14)9-18(20)22(26)27)11-17-15-8-4-2-6-13(15)10-19(21(17)25)23(28)29/h1-10,24-25H,11H2,(H,26,27)(H,28,29)
Canonical SMILES:	OC(=O)c1cc2ccccc2c(c1O)Cc1c(O)c(cc2c1cccc2)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	Isolation Part	Collection Location	Collection Time	Reference
NPO1470	Fructus psoraleae corylifoliae	NA	NA	NA				TCMID*

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Biological Activity

Activity Type	# Activity
EC50	3
GI50	55
IC50	5
Ki	1
Potency	16

Activity Type	# Activity
Cell Line	56
Individual Protein	12
Others	12

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT100	Individual Protein	Glutaminase kidney isoform, mitochondrial	Homo sapiens	Potency		3162.3	nM	PubChem BioAssay data set
NPT111	Cell Line	K562	Homo sapiens	GI50		100000	nM	PubChem BioAssay data set
NPT112	Cell Line	MOLT-4	Homo sapiens	GI50		100000	nM	PubChem BioAssay data set
NPT116	Cell Line	HL-60	Homo sapiens	GI50		100000	nM	PubChem BioAssay data set
NPT139	Cell Line	HT-29	Homo sapiens	GI50		100000	nM	PubChem BioAssay data set
NPT147	Cell Line	SK-MEL-2	Homo sapiens	GI50		100000	nM	PubChem BioAssay data set
NPT148	Cell Line	HCT-15	Homo sapiens	GI50		100000	nM	PubChem BioAssay data set
NPT1627	Individual Protein	G-protein coupled receptor 35	Homo sapiens	EC50	=	50	nM	23713606
NPT1627	Individual Protein	G-protein coupled receptor 35	Homo sapiens	EC50	=	1200	nM	23888932
NPT1627	Individual Protein	G-protein coupled receptor 35	Homo sapiens	Ki	=	11.5	nM	23888932

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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 NPC62272 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	264
0.1-0.2	1247
0.2-0.3	1970
0.3-0.4	5561
0.4-0.5	8018
0.5-0.6	3721
0.6-0.7	6415
0.7-0.8	3374
0.8-0.85	238
0.85-0.9	76
0.9-0.95	5
0.95-1	0

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Similarity Score	Similarity Level	Natural Product ID
0.8163	Intermediate Similarity	NPC151607
0.8163	Intermediate Similarity	NPC42540
0.8169	Intermediate Similarity	NPC278375
0.8169	Intermediate Similarity	NPC258502
0.8175	Intermediate Similarity	NPC96915

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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 NPC62272 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	298
0.1-0.2	949
0.2-0.3	1222
0.3-0.4	2467
0.4-0.5	2462
0.5-0.6	1199
0.6-0.7	457
0.7-0.8	93
0.8-0.85	7
0.85-0.9	3
0.9-0.95	0
0.95-1	4

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.6667	Remote Similarity	NPD7427	Discontinued
0.6684	Remote Similarity	NPD7783	Phase 2
0.6684	Remote Similarity	NPD7782	Clinical (unspecified phase)
0.6686	Remote Similarity	NPD3818	Discontinued
0.6688	Remote Similarity	NPD6651	Approved

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Structure

CID62272 OpenBabel06191715402D 29 32 0 0 0 0 0 0 0 0999 V2000 -5.0387 -1.9394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5193 -2.4242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1989 -2.4242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6796 -2.9091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0387 -0.9697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5193 -1.4545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3591 -1.9394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8398 -2.4242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1989 0.4848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6796 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8398 -1.4545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1989 -0.4848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6796 -0.9697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3591 -0.9697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8398 -1.4545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5193 -0.4848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.9697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3591 0.9697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8398 0.4848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5193 0.4848 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 -3.3591 1.9394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8398 1.4545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6796 0.9697 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8398 0.4848 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1989 2.4242 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5193 2.4242 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6796 1.9394 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.9394 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 5 1 0 0 0 0 2 4 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 5 12 2 0 0 0 0 6 13 2 0 0 0 0 7 14 2 0 0 0 0 8 15 2 0 0 0 0 9 12 1 0 0 0 0 9 18 2 0 0 0 0 10 13 1 0 0 0 0 10 19 2 0 0 0 0 11 16 1 0 0 0 0 11 17 1 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 16 20 2 0 0 0 0 17 21 2 0 0 0 0 18 20 1 0 0 0 0 18 22 1 0 0 0 0 19 21 1 0 0 0 0 19 23 1 0 0 0 0 20 24 1 0 0 0 0 21 25 1 0 0 0 0 22 26 2 0 0 0 0 22 27 1 0 0 0 0 23 28 2 0 0 0 0 23 29 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	8546;54742459
ChEMBL	CHEMBL177880
ZINC

Physicochemical Properties

Molecular Weight:	388.09
ALogP:	-0.944
MLogP:	3.33
XLogP:	7.252
# Rotatable Bonds:	8
Polar Surface Area:	115.06
# H-Bond Aceptor:	4
# H-Bond Donor:	4
# Rings:	4
# Heavy Atoms:	29

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