NPASS Natural Product

Natural Product: NPC252004

Natural Product ID:	NPC252004
Common Name:	P-Isopentenyloxybenzaldehyde
IUPAC Name:	4-(3-methylbut-2-enoxy)benzaldehyde
Synonyms:	P-Isopentenyloxybenzaldehyde
Molecular Formula:	C12H14O2
Standard InCHIKey:	ZCAMZJYDORGUOV-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C12H14O2/c1-10(2)7-8-14-12-5-3-11(9-13)4-6-12/h3-7,9H,8H2,1-2H3
Canonical SMILES:	O=Cc1ccc(cc1)OCC=C(C)C
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

Show entries

Search:

Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Isolation Part	Collection Location	Collection Time	Reference
NPO29109	Clausena anisata	Species	Rutaceae	Eukaryota	leaf oil			PMID[22472691]

Showing 1 to 1 of 1 entries

Previous1Next

Biological Activity

Activity Type	# Activity
Others	7

Activity Type	# Activity
Individual Protein	7

Show entries

Search:

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Reference
NPT540	Individual Protein	Bile acid receptor FXR	Homo sapiens	FC	=	1.113	Open TG-GATES in vivo data: Biochemistry
NPT540	Individual Protein	Bile acid receptor FXR	Homo sapiens	FC	=	1.718	16933872
NPT540	Individual Protein	Bile acid receptor FXR	Homo sapiens	FC	=	1.285	PubChem BioAssay data set
NPT540	Individual Protein	Bile acid receptor FXR	Homo sapiens	FC	=	1.162	DrugMatrix in vitro pharmacology data
NPT540	Individual Protein	Bile acid receptor FXR	Homo sapiens	FC	=	1.015	DrugMatrix in vitro pharmacology data
NPT540	Individual Protein	Bile acid receptor FXR	Homo sapiens	FC	=	1.185	10096871
NPT540	Individual Protein	Bile acid receptor FXR	Homo sapiens	FC	=	2.654	19223616

Showing 1 to 7 of 7 entries

Previous1Next

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 NPC252004 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	201
0.1-0.2	1485
0.2-0.3	3510
0.3-0.4	8487
0.4-0.5	4129
0.5-0.6	4193
0.6-0.7	6954
0.7-0.8	1816
0.8-0.85	88
0.85-0.9	21
0.9-0.95	4
0.95-1	1

Show entries

Search:

Similarity Score	Similarity Level	Natural Product ID
0.7778	Intermediate Similarity	NPC25067
0.7778	Intermediate Similarity	NPC49938
0.7786	Intermediate Similarity	NPC237330
0.7786	Intermediate Similarity	NPC311339
0.7786	Intermediate Similarity	NPC223457

Showing 1 to 5 of 200 entries

Previous1 2 3 4 5…40Next

Similar Clinical/Approved Drugs

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules.

● The left chart: Distribution of similarity level between NPC252004 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	205
0.1-0.2	1128
0.2-0.3	1354
0.3-0.4	2639
0.4-0.5	1914
0.5-0.6	1283
0.6-0.7	522
0.7-0.8	106
0.8-0.85	9
0.85-0.9	0
0.9-0.95	1
0.95-1	0

Show entries

Search:

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.6746	Remote Similarity	NPD594	Approved
0.6746	Remote Similarity	NPD5283	Phase 1
0.6746	Remote Similarity	NPD592	Approved
0.6753	Remote Similarity	NPD2249	Approved
0.6753	Remote Similarity	NPD2247	Approved

Showing 1 to 5 of 200 entries

Previous1 2 3 4 5…40Next

Structure

External Identifiers

PubChem CID	10921323
ChEMBL	CHEMBL2022665
ZINC

Physicochemical Properties

Molecular Weight:	190.10
ALogP:	1.2213
MLogP:	2.56
XLogP:	3.204
# Rotatable Bonds:	6
Polar Surface Area:	26.3
# H-Bond Aceptor:	1
# H-Bond Donor:	0
# Rings:	1
# Heavy Atoms:	14

Download Data

Data Type	Select
General Info & Identifiers & Properties
Structure MOL file
Source Organisms
Biological Activities
Similar NPs/Drugs