NPASS Natural Product

Natural Product: NPC474467

Natural Product ID:	NPC474467
Common Name:	Monanchoric Acid
IUPAC Name:	(1S,5R,7S)-7-pentyl-6-oxa-2,4-diazabicyclo[3.2.2]non-3-en-3-amine
Synonyms:	Monanchoric Acid
Molecular Formula:	C11H21N3O
Standard InCHIKey:	RVYXBEHIFHTIKB-LPEHRKFASA-N
Standard InCHI:	InChI=1S/C11H21N3O/c1-2-3-4-5-9-8-6-7-10(15-9)14-11(12)13-8/h8-10H,2-7H2,1H3,(H3,12,13,14)/t8-,9-,10+/m0/s1
Canonical SMILES:	CCCCC[C@@H]1O[C@@H]2CC[C@@H]1NC(=N)N2
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Isolation Part	Collection Location	Collection Time	Reference
NPO32772	monanchora ungiculata	Species	Crambeidae	Eukaryota				PMID[15270573]

Biological Activity

Activity Type	# Activity
IC50	1

Activity Type	# Activity
Others	1

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT2	Others	Unspecified		IC50	=	11.3	ug/ml	26209833

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 NPC474467 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	66
0.1-0.2	15061
0.2-0.3	13789
0.3-0.4	1535
0.4-0.5	335
0.5-0.6	102
0.6-0.7	1
0.7-0.8	0
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Natural Product ID
0.6071	Remote Similarity	NPC208657
0.5922	Remote Similarity	NPC166242
0.5922	Remote Similarity	NPC92874
0.5922	Remote Similarity	NPC322449
0.5922	Remote Similarity	NPC62845
0.5922	Remote Similarity	NPC189854
0.5865	Remote Similarity	NPC325900
0.5865	Remote Similarity	NPC10897
0.5825	Remote Similarity	NPC314413
0.5825	Remote Similarity	NPC314398
0.5825	Remote Similarity	NPC239705
0.5783	Remote Similarity	NPC268922
0.5663	Remote Similarity	NPC471418
0.5647	Remote Similarity	NPC306973
0.5647	Remote Similarity	NPC476694
0.5647	Remote Similarity	NPC476696
0.5647	Remote Similarity	NPC476695

Similar Clinical/Approved Drugs

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules.

● The left chart: Distribution of similarity level between NPC474467 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	64
0.1-0.2	2097
0.2-0.3	5588
0.3-0.4	1088
0.4-0.5	263
0.5-0.6	59
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

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.6329	Remote Similarity	NPD373	Approved
0.6329	Remote Similarity	NPD374	Approved
0.5942	Remote Similarity	NPD8793	Approved
0.5942	Remote Similarity	NPD8792	Approved
0.5843	Remote Similarity	NPD9429	Discontinued
0.5769	Remote Similarity	NPD1155	Discontinued

Structure

External Identifiers

PubChem CID	44559512
ChEMBL	CHEMBL469428
ZINC

Physicochemical Properties

Molecular Weight:	211.17
ALogP:	-2.2689
MLogP:	2.23
XLogP:	3.122
# Rotatable Bonds:	5
Polar Surface Area:	57.14
# H-Bond Aceptor:	4
# H-Bond Donor:	3
# Rings:	1
# Heavy Atoms:	15

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