NPASS Natural Product

Natural Product: NPC225963

Natural Product ID:	NPC225963
Common Name:	Methylmontiporate A
IUPAC Name:	methyl 2-dodeca-2,4-diynoxyacetate
Synonyms:
Molecular Formula:	C15H22O3
Standard InCHIKey:	BAQMZDYVSZLNCU-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C15H22O3/c1-3-4-5-6-7-8-9-10-11-12-13-18-14-15(16)17-2/h3-8,13-14H2,1-2H3
Canonical SMILES:	CCCCCCCC#CC#CCOCC(=O)OC
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
NPO33414	montipora sp.	Species	Acroporidae	Eukaryota				PMID[11520227]

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Biological Activity

Activity Type	# Activity
ED50	5

Activity Type	# Activity
Cell Line	5

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT146	Cell Line	SK-OV-3	Homo sapiens	ED50	=	20.52	ug/ml	PubChem BioAssay data set
NPT147	Cell Line	SK-MEL-2	Homo sapiens	ED50	>	30	ug/ml	PubChem BioAssay data set
NPT148	Cell Line	HCT-15	Homo sapiens	ED50	=	25.61	ug/ml	DrugMatrix in vitro pharmacology data
NPT574	Cell Line	XF498	Homo sapiens	ED50	>	30	ug/ml	21183257
NPT81	Cell Line	A549	Homo sapiens	ED50	>	30	ug/ml	11520227

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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 NPC225963 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	662
0.1-0.2	14268
0.2-0.3	10981
0.3-0.4	4255
0.4-0.5	534
0.5-0.6	148
0.6-0.7	29
0.7-0.8	10
0.8-0.85	0
0.85-0.9	0
0.9-0.95	1
0.95-1	1

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Similarity Score	Similarity Level	Natural Product ID
0.56	Remote Similarity	NPC52700
0.56	Remote Similarity	NPC63182
0.56	Remote Similarity	NPC145045
0.56	Remote Similarity	NPC105329
0.5625	Remote Similarity	NPC71317

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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 NPC225963 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	1069
0.1-0.2	6043
0.2-0.3	1452
0.3-0.4	483
0.4-0.5	94
0.5-0.6	18
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
0.5686	Remote Similarity	NPD6125	Clinical (unspecified phase)
0.5714	Remote Similarity	NPD2699	Approved
0.575	Remote Similarity	NPD9191	Approved
0.5789	Remote Similarity	NPD8989	Approved
0.625	Remote Similarity	NPD9636	Phase 2

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Structure

External Identifiers

PubChem CID	11064840
ChEMBL	CHEMBL465630
ZINC

Physicochemical Properties

Molecular Weight:	250.16
ALogP:	-0.4786
MLogP:	2.78
XLogP:	4.559
# Rotatable Bonds:	11
Polar Surface Area:	35.53
# H-Bond Aceptor:	3
# H-Bond Donor:	0
# Rings:	0
# Heavy Atoms:	18

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