NPASS Natural Product

Natural Product: NPC310810

Natural Product ID:	NPC310810
Common Name:	(All Trans)-2,4,6,8,10,12-Tetradecahexene-1,14-Dial
IUPAC Name:	(2E,4E,6E,8E,10E,12E)-tetradeca-2,4,6,8,10,12-hexaenedial
Synonyms:
Molecular Formula:	C14H14O2
Standard InCHIKey:	LSSFWUWIGASWGW-CZBFJCMTSA-N
Standard InCHI:	InChI=1S/C14H14O2/c15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16/h1-14H/b3-1+,4-2+,7-5+,8-6+,11-9+,12-10+
Canonical SMILES:	O=C/C=C/C=C/C=C/C=C/C=C/C=C/C=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	Collection Location	Collection Time	Reference
NPO32979	conidiobolus paulus	Species	Ancylistaceae	Eukaryota				PMID[8699189]

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Biological Activity

Activity Type	# Activity
MIC	2

Activity Type	# Activity
Organism	2

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT19	Organism	Escherichia coli	Escherichia coli	MIC	=	50	ug	10579864
NPT314	Organism	Bacillus cereus	Bacillus cereus	MIC	=	10	ug	10579864

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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 NPC310810 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	93
0.1-0.2	14697
0.2-0.3	13001
0.3-0.4	2479
0.4-0.5	507
0.5-0.6	85
0.6-0.7	14
0.7-0.8	9
0.8-0.85	2
0.85-0.9	0
0.9-0.95	2
0.95-1	0

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Similarity Score	Similarity Level	Natural Product ID
0.561	Remote Similarity	NPC65353
0.5625	Remote Similarity	NPC90490
0.5641	Remote Similarity	NPC304788
0.566	Remote Similarity	NPC477790
0.5676	Remote Similarity	NPC323552

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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 NPC310810 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	149
0.1-0.2	6792
0.2-0.3	1995
0.3-0.4	190
0.4-0.5	27
0.5-0.6	8
0.6-0.7	0
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
0.5854	Remote Similarity	NPD9115	Approved

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Structure

External Identifiers

PubChem CID	6440797
ChEMBL	CHEMBL451517
ZINC

Physicochemical Properties

Molecular Weight:	214.10
ALogP:	2.2086
MLogP:	2.78
XLogP:	2.794
# Rotatable Bonds:	7
Polar Surface Area:	34.14
# H-Bond Aceptor:	2
# H-Bond Donor:	0
# Rings:	0
# Heavy Atoms:	16

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