NPASS Natural Product

Natural Product: NPC321956

Natural Product ID:	NPC321956
Common Name:	1-Methoxy-4-Propylbenzene
IUPAC Name:	1-methoxy-4-propylbenzene
Synonyms:
Molecular Formula:	C10H14O
Standard InCHIKey:	KBHWKXNXTURZCD-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C10H14O/c1-3-4-9-5-7-10(11-2)8-6-9/h5-8H,3-4H2,1-2H3
Canonical SMILES:	CCCc1ccc(cc1)OC
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
NPO1797	Homo sapiens	Species	Hominidae	Eukaryota	saliva			PMID[24421258]

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Biological Activity

Activity Type	# Activity
Potency	5

Activity Type	# Activity
Individual Protein	1
Others	4

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Value	Unit	Reference
NPT153	Individual Protein	Androgen Receptor	Homo sapiens	Potency	1102.8	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	34586.1	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	55270.5	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	48854.2	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	15449	nM	PubChem BioAssay data set

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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 NPC321956 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	236
0.1-0.2	1528
0.2-0.3	4210
0.3-0.4	9464
0.4-0.5	2809
0.5-0.6	6991
0.6-0.7	4441
0.7-0.8	1061
0.8-0.85	102
0.85-0.9	36
0.9-0.95	6
0.95-1	5

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Similarity Score	Similarity Level	Natural Product ID
0.7818	Intermediate Similarity	NPC474214
0.7818	Intermediate Similarity	NPC205502
0.7818	Intermediate Similarity	NPC255675
0.783	Intermediate Similarity	NPC266932
0.7849	Intermediate Similarity	NPC286904

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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 NPC321956 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	243
0.1-0.2	1178
0.2-0.3	1229
0.3-0.4	2627
0.4-0.5	1995
0.5-0.6	1128
0.6-0.7	608
0.7-0.8	139
0.8-0.85	12
0.85-0.9	2
0.9-0.95	0
0.95-1	0

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.688	Remote Similarity	NPD4060	Phase 1
0.6881	Remote Similarity	NPD1445	Approved
0.6881	Remote Similarity	NPD1444	Approved
0.6885	Remote Similarity	NPD1712	Approved
0.6885	Remote Similarity	NPD9494	Approved

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Structure

External Identifiers

PubChem CID	7702
ChEMBL	CHEMBL3185876
ZINC

Physicochemical Properties

Molecular Weight:	150.10
ALogP:	-0.2261
MLogP:	2.45
XLogP:	4.024
# Rotatable Bonds:	5
Polar Surface Area:	9.23
# H-Bond Aceptor:	0
# H-Bond Donor:	0
# Rings:	1
# Heavy Atoms:	11

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