NPASS Natural Product

Natural Product: NPC170167

Natural Product ID:	NPC170167
Common Name:	3,7-Dimethyloct-6-Enyl Butanoate
IUPAC Name:	3,7-dimethyloct-6-enyl butanoate
Synonyms:
Molecular Formula:	C14H26O2
Standard InCHIKey:	XQPZQXTWYZAXAK-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C14H26O2/c1-5-7-14(15)16-11-10-13(4)9-6-8-12(2)3/h8,13H,5-7,9-11H2,1-4H3
Canonical SMILES:	CCCC(=O)OCCC(CCC=C(C)C)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
NPO10082	Citrus unshiu	Species	Rutaceae	Eukaryota	TM-MC*
NPO20553	Zingiber officinale	Species	Zingiberaceae	Eukaryota	TM-MC*
NPO25443	Citrus reticulata	Species	Rutaceae	Eukaryota	TM-MC*

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Biological Activity

Activity Type	# Activity
Potency	10

Activity Type	# Activity
Individual Protein	1
Others	9

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Value	Unit	Reference
NPT162	Individual Protein	Heat shock protein beta-1	Homo sapiens	Potency	54941	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	34665.4	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	27306	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	48966.2	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	61130.6	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	61644.8	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	68589.6	nM	PubChem BioAssay data set

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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 NPC170167 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	68
0.1-0.2	1246
0.2-0.3	9080
0.3-0.4	9992
0.4-0.5	6060
0.5-0.6	3626
0.6-0.7	733
0.7-0.8	77
0.8-0.85	2
0.85-0.9	2
0.9-0.95	1
0.95-1	2

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Similarity Score	Similarity Level	Natural Product ID
0.6667	Remote Similarity	NPC196653
0.6667	Remote Similarity	NPC473357
0.6667	Remote Similarity	NPC172042
0.6667	Remote Similarity	NPC262968
0.6667	Remote Similarity	NPC28205

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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 NPC170167 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	68
0.1-0.2	1901
0.2-0.3	4550
0.3-0.4	1904
0.4-0.5	535
0.5-0.6	160
0.6-0.7	37
0.7-0.8	6
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
0.56	Remote Similarity	NPD1452	Discontinued
0.561	Remote Similarity	NPD5786	Approved
0.561	Remote Similarity	NPD6098	Approved
0.5647	Remote Similarity	NPD7637	Suspended
0.5647	Remote Similarity	NPD7983	Approved

Showing 1 to 5 of 95 entries

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Structure

External Identifiers

PubChem CID	8835
ChEMBL	CHEMBL3185221
ZINC

Physicochemical Properties

Molecular Weight:	226.19
ALogP:	1.6314
MLogP:	2.78
XLogP:	4.848
# Rotatable Bonds:	13
Polar Surface Area:	26.3
# H-Bond Aceptor:	2
# H-Bond Donor:	0
# Rings:	0
# Heavy Atoms:	16

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