NPASS Natural Product

Natural Product: NPC144829

Natural Product ID:	NPC144829
Common Name:	Monotiporic Acid A
IUPAC Name:	2-dodeca-2,4-diynoxyacetic acid
Synonyms:
Molecular Formula:	C14H20O3
Standard InCHIKey:	FNMQEBVGAFDLDK-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C14H20O3/c1-2-3-4-5-6-7-8-9-10-11-12-17-13-14(15)16/h2-7,12-13H2,1H3,(H,15,16)
Canonical SMILES:	CCCCCCCC#CC#CCOCC(=O)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
NPO15905	Montipora digitata	Species	Acroporidae	Eukaryota	eggs			PMID[8792626]

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Biological Activity

Activity Type	# Activity
IC50	1

Activity Type	# Activity
Cell Line	1

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT168	Cell Line	P388	Mus musculus	IC50	=	5	ug/ml	19906466

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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 NPC144829 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	527
0.1-0.2	11820
0.2-0.3	11399
0.3-0.4	6017
0.4-0.5	917
0.5-0.6	178
0.6-0.7	24
0.7-0.8	5
0.8-0.85	0
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
0.56	Remote Similarity	NPC203531
0.56	Remote Similarity	NPC236579
0.561	Remote Similarity	NPC248233
0.5625	Remote Similarity	NPC80234
0.5625	Remote Similarity	NPC223249

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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 NPC144829 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	890
0.1-0.2	5946
0.2-0.3	1579
0.3-0.4	573
0.4-0.5	146
0.5-0.6	27
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
0.5814	Remote Similarity	NPD9636	Phase 2
0.5833	Remote Similarity	NPD7536	Approved
0.5893	Remote Similarity	NPD3730	Approved
0.5893	Remote Similarity	NPD3728	Approved
0.5952	Remote Similarity	NPD8856	Phase 2

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Structure

External Identifiers

PubChem CID	177348
ChEMBL	CHEMBL445209
ZINC

Physicochemical Properties

Molecular Weight:	236.14
ALogP:	-0.7296
MLogP:	2.67
XLogP:	4.238
# Rotatable Bonds:	10
Polar Surface Area:	46.53
# H-Bond Aceptor:	3
# H-Bond Donor:	1
# Rings:	0
# Heavy Atoms:	17

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