NPASS Natural Product

Natural Product: NPC199462

Natural Product ID:	NPC199462
Common Name:	3-(4-Methoxy-3-Prenylphenyl)Acrylic Acid
IUPAC Name:	(E)-3-[4-methoxy-3-(3-methylbut-2-enyl)phenyl]prop-2-enoic acid
Synonyms:
Molecular Formula:	C15H18O3
Standard InCHIKey:	XWVOBHSSIJXKCV-RMKNXTFCSA-N
Standard InCHI:	InChI=1S/C15H18O3/c1-11(2)4-7-13-10-12(6-9-15(16)17)5-8-14(13)18-3/h4-6,8-10H,7H2,1-3H3,(H,16,17)/b9-6+
Canonical SMILES:	COc1ccc(cc1CC=C(C)C)/C=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	Isolation Part	Collection Location	Collection Time	Reference
NPO32851	brazilian green propolis	Species	NA	NA		Brazil		PMID[21865046]

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Biological Activity

Activity Type	# Activity
Others	2

Activity Type	# Activity
Cell Line	1
Others	1

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT2	Others	Unspecified		Ratio	=	0.82		10.6019/CHEMBL1201861
NPT393	Cell Line	HCT-116	Homo sapiens	Activity	=	95.7	%	97381

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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 NPC199462 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	156
0.1-0.2	1142
0.2-0.3	2521
0.3-0.4	6901
0.4-0.5	6325
0.5-0.6	3523
0.6-0.7	7767
0.7-0.8	2359
0.8-0.85	161
0.85-0.9	27
0.9-0.95	6
0.95-1	1

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Similarity Score	Similarity Level	Natural Product ID
0.7983	Intermediate Similarity	NPC273282
0.7983	Intermediate Similarity	NPC152306
0.7983	Intermediate Similarity	NPC293424
0.7984	Intermediate Similarity	NPC120225
0.7984	Intermediate Similarity	NPC213552

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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 NPC199462 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	164
0.1-0.2	988
0.2-0.3	1205
0.3-0.4	2437
0.4-0.5	2174
0.5-0.6	1283
0.6-0.7	722
0.7-0.8	178
0.8-0.85	6
0.85-0.9	3
0.9-0.95	1
0.95-1	0

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.6966	Remote Similarity	NPD5808	Clinical (unspecified phase)
0.6972	Remote Similarity	NPD6143	Clinical (unspecified phase)
0.6978	Remote Similarity	NPD1549	Phase 2
0.698	Remote Similarity	NPD7075	Discontinued
0.6984	Remote Similarity	NPD6580	Approved

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Structure

External Identifiers

PubChem CID	13654710
ChEMBL	CHEMBL1818959
ZINC

Physicochemical Properties

Molecular Weight:	246.13
ALogP:	1.9469
MLogP:	2.78
XLogP:	3.875
# Rotatable Bonds:	9
Polar Surface Area:	46.53
# H-Bond Aceptor:	2
# H-Bond Donor:	1
# Rings:	1
# Heavy Atoms:	18

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