NPASS Natural Product

Natural Product: NPC37622

Natural Product ID:	NPC37622
Common Name:	(E)-Butylidenephthalide
IUPAC Name:	(3E)-3-butylidene-2-benzofuran-1-one
Synonyms:	(Z)-3-Butylidenephthalide
Molecular Formula:	C12H12O2
Standard InCHIKey:	WMBOCUXXNSOQHM-DHZHZOJOSA-N
Standard InCHI:	InChI=1S/C12H12O2/c1-2-3-8-11-9-6-4-5-7-10(9)12(13)14-11/h4-8H,2-3H2,1H3/b11-8+
Canonical SMILES:	CCC/C=C1/OC(=O)c2c1cccc2
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

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Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Reference
NPO10515	Angelicae sinensis radix	NA	NA	NA	TCMSP*
NPO11438	Angelica gigas	Species	Apiaceae	Eukaryota	TM-MC*
NPO11474	Ligusticum jeholense	Species	Apiaceae	Eukaryota	TM-MC*
NPO1515	Lonicera japonica	Species	Caprifoliaceae	Eukaryota	TM-MC*
NPO15462	Angelica sinensis	Species	Apiaceae	Eukaryota	TCM_Taiwan*
NPO15462	Angelica sinensis	Species	Apiaceae	Eukaryota	HerDing*
NPO15462	Angelica sinensis	Species	Apiaceae	Eukaryota	TM-MC*
NPO15462	Angelica sinensis	Species	Apiaceae	Eukaryota	TCMID*
NPO18951	Ligusticum sinense	Species	Apiaceae	Eukaryota	TM-MC*
NPO18951	Ligusticum sinense	Species	Apiaceae	Eukaryota	TCMID*

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Biological Activity

Activity Type	# Activity
IC50	2
Ki	2
LD50	1
Others	32

Activity Type	# Activity
Individual Protein	4
Organism	33

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT1077	Organism	Drosophila melanogaster	Drosophila melanogaster	LD50	=	0.94	ug	16508176
NPT1077	Organism	Drosophila melanogaster	Drosophila melanogaster	LC50	=	2070000	nM	16508176
NPT1077	Organism	Drosophila melanogaster	Drosophila melanogaster	Ratio	=	3.91		16508176
NPT1648	Individual Protein	Oligo-1,6-glucosidase	Saccharomyces cerevisiae S288c	Ki	=	4860	nM	23398496
NPT1648	Individual Protein	Oligo-1,6-glucosidase	Saccharomyces cerevisiae S288c	IC50	=	2350000	nM	23398496
NPT2524	Organism	Tyrophagus putrescentiae	Tyrophagus putrescentiae	LC50	=	25.56	microg/cm2	16508176
NPT2525	Organism	Dermatophagoides farinae	Dermatophagoides farinae	LC50	=	4.67	microg/cm2	16508176
NPT32	Organism	Mus musculus	Mus musculus	Activity	=	-9	%	20879744
NPT32	Organism	Mus musculus	Mus musculus	Activity	=	-24	%	20879744
NPT32	Organism	Mus musculus	Mus musculus	Activity	=	-41	%	20879744

Showing 1 to 10 of 37 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 NPC37622 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	161
0.1-0.2	1069
0.2-0.3	2143
0.3-0.4	5753
0.4-0.5	8329
0.5-0.6	8368
0.6-0.7	4455
0.7-0.8	523
0.8-0.85	35
0.85-0.9	41
0.9-0.95	10
0.95-1	2

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Similarity Score	Similarity Level	Natural Product ID
0.7459	Intermediate Similarity	NPC475692
0.7459	Intermediate Similarity	NPC291189
0.7459	Intermediate Similarity	NPC69403
0.7459	Intermediate Similarity	NPC311219
0.7459	Intermediate Similarity	NPC474283

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 NPC37622 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	189
0.1-0.2	900
0.2-0.3	1059
0.3-0.4	2590
0.4-0.5	2643
0.5-0.6	1303
0.6-0.7	390
0.7-0.8	79
0.8-0.85	4
0.85-0.9	2
0.9-0.95	2
0.95-1	0

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.6535	Remote Similarity	NPD5306	Approved
0.6535	Remote Similarity	NPD1362	Clinical (unspecified phase)
0.6535	Remote Similarity	NPD1104	Approved
0.6541	Remote Similarity	NPD6039	Approved
0.6544	Remote Similarity	NPD3528	Clinical (unspecified phase)

Showing 1 to 5 of 200 entries

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Structure

External Identifiers

PubChem CID	5352899
ChEMBL	CHEMBL1765390
ZINC

Physicochemical Properties

Molecular Weight:	188.08
ALogP:	-0.0512
MLogP:	2.56
XLogP:	4.128
# Rotatable Bonds:	3
Polar Surface Area:	26.3
# H-Bond Aceptor:	2
# H-Bond Donor:	0
# Rings:	2
# Heavy Atoms:	14

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