NPASS Natural Product

Natural Product: NPC61373

Natural Product ID:	NPC61373
Common Name:	1-Butoxybutane
IUPAC Name:	1-butoxybutane
Synonyms:	1-Butoxy-Butane
Molecular Formula:	C8H18O
Standard InCHIKey:	DURPTKYDGMDSBL-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C8H18O/c1-3-5-7-9-8-6-4-2/h3-8H2,1-2H3
Canonical SMILES:	CCCCOCCCC
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	Collection Location	Collection Time	Reference
NPO12935	Thymus quinquecostatus	Species	Lamiaceae	Eukaryota				TM-MC*
NPO19472	Thymus vulgaris	Species	Lamiaceae	Eukaryota				TM-MC*

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Biological Activity

Activity Type	# Activity
EC50	1
Others	1

Activity Type	# Activity
Others	2

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT27	Others	Unspecified		EC50	=	2.19E+11	nM	2033592
NPT27	Others	Unspecified		LC50	=	497737085	nM	2033592

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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 NPC61373 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	2742
0.1-0.2	19697
0.2-0.3	7078
0.3-0.4	971
0.4-0.5	243
0.5-0.6	123
0.6-0.7	33
0.7-0.8	2
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	Natural Product ID
0.56	Remote Similarity	NPC37479
0.56	Remote Similarity	NPC299484
0.56	Remote Similarity	NPC88839
0.56	Remote Similarity	NPC219266
0.56	Remote Similarity	NPC217229

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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 NPC61373 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	3266
0.1-0.2	4744
0.2-0.3	816
0.3-0.4	246
0.4-0.5	65
0.5-0.6	20
0.6-0.7	3
0.7-0.8	1
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
0.5652	Remote Similarity	NPD8223	Approved
0.5667	Remote Similarity	NPD901	Approved
0.5926	Remote Similarity	NPD8989	Approved
0.6071	Remote Similarity	NPD3216	Phase 3
0.6071	Remote Similarity	NPD30	Approved

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Structure

External Identifiers

PubChem CID	8909
ChEMBL	CHEMBL48132
ZINC

Physicochemical Properties

Molecular Weight:	130.14
ALogP:	-1.1803
MLogP:	2.23
XLogP:	2.72
# Rotatable Bonds:	8
Polar Surface Area:	9.23
# H-Bond Aceptor:	1
# H-Bond Donor:	0
# Rings:	0
# Heavy Atoms:	9

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