NPASS Natural Product

Natural Product: NPC205502

Natural Product ID:	NPC205502
Common Name:	Sid26659733
IUPAC Name:	3-(3,4-dimethoxyphenyl)propanoic acid
Synonyms:	3,4-Dimethoxy-Hydrocinnamic Acid; 3,4-Dimethoxyhydrocinnamic Acid
Molecular Formula:	C11H14O4
Standard InCHIKey:	LHHKQWQTBCTDQM-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C11H14O4/c1-14-9-5-3-8(4-6-11(12)13)7-10(9)15-2/h3,5,7H,4,6H2,1-2H3,(H,12,13)
Canonical SMILES:	COc1cc(CCC(=O)O)ccc1OC
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
NPO11597	Stellaria dichotoma	Species	Caryophyllaceae	Eukaryota				PMID[15387643]

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Biological Activity

Activity Type	# Activity
IC50	2
Others	2
Potency	3

Activity Type	# Activity
Cell Line	3
Individual Protein	2
Others	2

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT135	Individual Protein	Chromobox protein homolog 1	Homo sapiens	Potency		100000	nM	15711537
NPT2	Others	Unspecified		Potency		6513.1	nM	21930377
NPT2	Others	Unspecified		IC50	>	12000000	nM	16933872
NPT466	Cell Line	U-937	Homo sapiens	CC50	>	2000000	nM	7798957
NPT466	Cell Line	U-937	Homo sapiens	IC50	>	2000000	nM	18990572
NPT521	Cell Line	RBL-2H3	Rattus norvegicus	Inhibition	=	2.3	%	25383915
NPT8	Individual Protein	DNA polymerase iota	Homo sapiens	Potency		89125.1	nM	16872140

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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 NPC205502 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	171
0.1-0.2	901
0.2-0.3	2473
0.3-0.4	6162
0.4-0.5	7296
0.5-0.6	2728
0.6-0.7	7653
0.7-0.8	3189
0.8-0.85	221
0.85-0.9	88
0.9-0.95	5
0.95-1	2

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Similarity Score	Similarity Level	Natural Product ID
0.8197	Intermediate Similarity	NPC232316
0.8197	Intermediate Similarity	NPC227217
0.8203	Intermediate Similarity	NPC299010
0.8205	Intermediate Similarity	NPC55300
0.8205	Intermediate Similarity	NPC226250

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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 NPC205502 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	182
0.1-0.2	839
0.2-0.3	1503
0.3-0.4	2443
0.4-0.5	1998
0.5-0.6	1280
0.6-0.7	717
0.7-0.8	185
0.8-0.85	13
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
0.6993	Remote Similarity	NPD2976	Clinical (unspecified phase)
0.7	Intermediate Similarity	NPD1521	Approved
0.7	Intermediate Similarity	NPD1520	Approved
0.7007	Intermediate Similarity	NPD3764	Approved
0.7007	Intermediate Similarity	NPD1296	Phase 2

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Structure

External Identifiers

PubChem CID	75019
ChEMBL	CHEMBL458049
ZINC

Physicochemical Properties

Molecular Weight:	210.09
ALogP:	-0.2462
MLogP:	2.23
XLogP:	1.495
# Rotatable Bonds:	8
Polar Surface Area:	55.76
# H-Bond Aceptor:	2
# H-Bond Donor:	1
# Rings:	1
# Heavy Atoms:	15

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