NPASS Natural Product

Natural Product: NPC37479

Natural Product ID:	NPC37479
Common Name:	Butanal
IUPAC Name:	butanal
Synonyms:
Molecular Formula:	C4H8O
Standard InCHIKey:	ZTQSAGDEMFDKMZ-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C4H8O/c1-2-3-4-5/h4H,2-3H2,1H3
Canonical SMILES:	CCCC=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	Reference
NPO10515	Angelicae sinensis radix	NA	NA	NA		TCMSP*
NPO11438	Angelica gigas	Species	Apiaceae	Eukaryota		TM-MC*
NPO11578	Aloe vera	Species	Xanthorrhoeaceae	Eukaryota		TM-MC*
NPO14763	Aloe ferox	Species	Asphodelaceae	Eukaryota		TM-MC*
NPO15462	Angelica sinensis	Species	Apiaceae	Eukaryota		TM-MC*
NPO15462	Angelica sinensis	Species	Apiaceae	Eukaryota		TCM_Taiwan*
NPO1797	Homo sapiens	Species	Hominidae	Eukaryota	Faeces	PMID[17314143]
NPO18681	Artemisia scoparia	Species	Asteraceae	Eukaryota		TCMID*
NPO18681	Artemisia scoparia	Species	Asteraceae	Eukaryota		TCM_Taiwan*
NPO18951	Ligusticum sinense	Species	Apiaceae	Eukaryota		TM-MC*

Showing 1 to 10 of 27 entries

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Biological Activity

Activity Type	# Activity
LD50	4
Others	2
Potency	7

Activity Type	# Activity
Individual Protein	4
Organism	6
Others	3

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT102	Individual Protein	Interleukin-8	Homo sapiens	Potency		53080.4	nM	PubChem BioAssay data set
NPT103	Individual Protein	Nuclear receptor ROR-gamma	Homo sapiens	Potency		33491.5	nM	PubChem BioAssay data set
NPT152	Individual Protein	Nuclear factor erythroid 2-related factor 2	Homo sapiens	Potency		66824.2	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		24010.7	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		15012.4	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		1.2	nM	PubChem BioAssay data set
NPT348	Organism	Myzus persicae	Myzus persicae	LD90	=	177.5	ug/ml	10995371
NPT348	Organism	Myzus persicae	Myzus persicae	LD50	=	130.1	ug/ml	10995371
NPT348	Organism	Myzus persicae	Myzus persicae	LD50	=	31	ug/ml	10995371
NPT348	Organism	Myzus persicae	Myzus persicae	Ratio	=	2.4		10995371

Showing 1 to 10 of 13 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 NPC37479 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	4591
0.1-0.2	20090
0.2-0.3	5157
0.3-0.4	654
0.4-0.5	243
0.5-0.6	112
0.6-0.7	32
0.7-0.8	4
0.8-0.85	1
0.85-0.9	4
0.9-0.95	1
0.95-1	0

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Similarity Score	Similarity Level	Natural Product ID
0.56	Remote Similarity	NPC294703
0.56	Remote Similarity	NPC61373
0.5625	Remote Similarity	NPC286695
0.5625	Remote Similarity	NPC168714
0.5625	Remote Similarity	NPC178643

Showing 1 to 5 of 71 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 NPC37479 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	4251
0.1-0.2	3965
0.2-0.3	632
0.3-0.4	234
0.4-0.5	65
0.5-0.6	12
0.6-0.7	2
0.7-0.8	0
0.8-0.85	0
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
0.5714	Remote Similarity	NPD8989	Approved
0.5909	Remote Similarity	NPD8547	Phase 2
0.6	Remote Similarity	NPD8615	Phase 2
0.6	Remote Similarity	NPD8616	Clinical (unspecified phase)

Showing 1 to 4 of 4 entries

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Structure

External Identifiers

PubChem CID	261
ChEMBL	CHEMBL1478334
ZINC

Physicochemical Properties

Molecular Weight:	72.06
ALogP:	-0.3943
MLogP:	1.79
XLogP:	1.156
# Rotatable Bonds:	3
Polar Surface Area:	17.07
# H-Bond Aceptor:	1
# H-Bond Donor:	0
# Rings:	0
# Heavy Atoms:	5

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