NPASS Natural Product

Natural Product: NPC100039

Natural Product ID:	NPC100039
Common Name:	4-Methylbenzaldehyde
IUPAC Name:	4-methylbenzaldehyde
Synonyms:	4-Methyl-Benzaldehyde; 4-Methylbenzaldehyde
Molecular Formula:	C8H8O
Standard InCHIKey:	FXLOVSHXALFLKQ-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C8H8O/c1-7-2-4-8(6-9)5-3-7/h2-6H,1H3
Canonical SMILES:	O=Cc1ccc(cc1)C
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

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Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Reference
NPO1033	Plectranthus nummularius	Species	Lamiaceae	Eukaryota	UNPD*
NPO11153	Entada polystachya	Species	Fabaceae	Eukaryota	UNPD*
NPO11507	Entada africana	Species	Fabaceae	Eukaryota	UNPD*
NPO11684	Iberis sempervirens	Species	Brassicaceae	Eukaryota	UNPD*
NPO12994	Choriaster granulatus	Species	Oreasteridae	Eukaryota	UNPD*
NPO13383	Schumanniophyton magnificum	Species	Rubiaceae	Eukaryota	UNPD*
NPO14049	Fumaria indica	Species	Papaveraceae	Eukaryota	UNPD*
NPO14297	Dioscorea gracillima	Species	Dioscoreaceae	Eukaryota	UNPD*
NPO14650	Lobelia chinensis	Species	Campanulaceae	Eukaryota	TM-MC*
NPO14865	Vitex limonifolia	Species	Lamiaceae	Eukaryota	UNPD*

Showing 1 to 10 of 26 entries

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Biological Activity

Activity Type	# Activity
IC50	2
Others	1
Potency	1

Activity Type	# Activity
Individual Protein	3
Organism	1

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT1420	Individual Protein	Cytochrome P450 2A5	Mus musculus	IC50	=	4680	nM	15658857
NPT240	Individual Protein	Cytochrome P450 2A6	Homo sapiens	IC50	=	4880	nM	15658857
NPT32	Organism	Mus musculus	Mus musculus	Activity	=	3.72	ug	17512740
NPT74	Individual Protein	Proto-oncogene c-JUN	Homo sapiens	Potency		15089	nM	PubChem BioAssay data set

Showing 1 to 4 of 4 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 NPC100039 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	125
0.1-0.2	1568
0.2-0.3	3856
0.3-0.4	11489
0.4-0.5	10193
0.5-0.6	2978
0.6-0.7	517
0.7-0.8	116
0.8-0.85	19
0.85-0.9	20
0.9-0.95	7
0.95-1	1

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Similarity Score	Similarity Level	Natural Product ID
0.6889	Remote Similarity	NPC208183
0.6889	Remote Similarity	NPC270507
0.6889	Remote Similarity	NPC243289
0.6889	Remote Similarity	NPC324835
0.6889	Remote Similarity	NPC127491

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 NPC100039 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	151
0.1-0.2	1136
0.2-0.3	1626
0.3-0.4	3430
0.4-0.5	2019
0.5-0.6	659
0.6-0.7	102
0.7-0.8	36
0.8-0.85	2
0.85-0.9	0
0.9-0.95	0
0.95-1	0

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.5795	Remote Similarity	NPD1673	Approved
0.5798	Remote Similarity	NPD3836	Clinical (unspecified phase)
0.5798	Remote Similarity	NPD1123	Approved
0.5798	Remote Similarity	NPD1124	Approved
0.5798	Remote Similarity	NPD4879	Approved

Showing 1 to 5 of 200 entries

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Structure

External Identifiers

PubChem CID	7725
ChEMBL	CHEMBL190927
ZINC

Physicochemical Properties

Molecular Weight:	120.06
ALogP:	0.4496
MLogP:	2.23
XLogP:	3.403
# Rotatable Bonds:	2
Polar Surface Area:	17.07
# H-Bond Aceptor:	1
# H-Bond Donor:	0
# Rings:	1
# Heavy Atoms:	9

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