NPASS Natural Product

Natural Product: NPC8547

Natural Product ID:	NPC8547
Common Name:	2-Methoxy-4-Propylphenol
IUPAC Name:	2-methoxy-4-propylphenol
Synonyms:
Molecular Formula:	C10H14O2
Standard InCHIKey:	PXIKRTCSSLJURC-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C10H14O2/c1-3-4-8-5-6-9(11)10(7-8)12-2/h5-7,11H,3-4H2,1-2H3
Canonical SMILES:	CCCc1ccc(c(c1)OC)O
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

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Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Reference
NPO11438	Angelica gigas	Species	Apiaceae	Eukaryota	TM-MC*
NPO15462	Angelica sinensis	Species	Apiaceae	Eukaryota	TM-MC*
NPO25951	Chuanxiong rhizoma	NA	NA	NA	TCMSP*
NPO28679	Prunus mume	Species	Rosaceae	Eukaryota	TCMID*
NPO2921	Angelica acutiloba	Species	Apiaceae	Eukaryota	TM-MC*
NPO29559	Cinnamomi ramulus	NA	NA	NA	TCMSP*

Showing 1 to 6 of 6 entries

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Biological Activity

Activity Type	# Activity
Potency	6

Activity Type	# Activity
Individual Protein	1
Others	5

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Value	Unit	Reference
NPT163	Individual Protein	Nuclear factor NF-kappa-B p105 subunit	Homo sapiens	Potency	8707.6	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	346.7	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	5494.1	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	5.4	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	6.9	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	7695.9	nM	PubChem BioAssay data set

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 NPC8547 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	192
0.1-0.2	1240
0.2-0.3	3492
0.3-0.4	9922
0.4-0.5	2841
0.5-0.6	4014
0.6-0.7	6141
0.7-0.8	2390
0.8-0.85	385
0.85-0.9	208
0.9-0.95	53
0.95-1	11

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Similarity Score	Similarity Level	Natural Product ID
0.8583	High Similarity	NPC165045
0.8583	High Similarity	NPC183181
0.8583	High Similarity	NPC118787
0.8583	High Similarity	NPC118533
0.8583	High Similarity	NPC319625

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 NPC8547 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	218
0.1-0.2	1037
0.2-0.3	1542
0.3-0.4	2684
0.4-0.5	1832
0.5-0.6	998
0.6-0.7	681
0.7-0.8	150
0.8-0.85	15
0.85-0.9	3
0.9-0.95	0
0.95-1	1

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.694	Remote Similarity	NPD1136	Approved
0.694	Remote Similarity	NPD1132	Approved
0.694	Remote Similarity	NPD1423	Approved
0.694	Remote Similarity	NPD6233	Phase 2
0.694	Remote Similarity	NPD1130	Approved

Showing 1 to 5 of 200 entries

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Structure

External Identifiers

PubChem CID	17739
ChEMBL	CHEMBL3186884
ZINC

Physicochemical Properties

Molecular Weight:	166.10
ALogP:	-0.6864
MLogP:	2.34
XLogP:	2.85
# Rotatable Bonds:	6
Polar Surface Area:	29.46
# H-Bond Aceptor:	0
# H-Bond Donor:	1
# Rings:	1
# Heavy Atoms:	12

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