NPASS Natural Product

Natural Product: NPC149379

Natural Product ID:	NPC149379
Common Name:	n.a.
IUPAC Name:
Synonyms:
Molecular Formula:	C16H21NO
Standard InCHIKey:	IYNWSQDZXMGGGI-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C16H21NO/c18-12-5-4-11-9-15-13-3-1-2-6-16(13,7-8-17-15)14(11)10-12/h4-5,10,13,15,17-18H,1-3,6-9H2
Canonical SMILES:	Oc1ccc2c(c1)C13CCCCC3C(C2)NCC1
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
NPO9498	Papaver somniferum	Species	Papaveraceae	Eukaryota				TM-MC*

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Biological Activity

Activity Type	# Activity
Others	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
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	Mortality	=	5		11425529
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	Mortality	=	4		11425529

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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 NPC149379 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	199
0.1-0.2	1134
0.2-0.3	3655
0.3-0.4	7886
0.4-0.5	7600
0.5-0.6	8436
0.6-0.7	1747
0.7-0.8	220
0.8-0.85	5
0.85-0.9	0
0.9-0.95	7
0.95-1	0

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Similarity Score	Similarity Level	Natural Product ID
0.7059	Intermediate Similarity	NPC247858
0.7059	Intermediate Similarity	NPC474358
0.7059	Intermediate Similarity	NPC474387
0.7059	Intermediate Similarity	NPC257540
0.7063	Intermediate Similarity	NPC271388

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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 NPC149379 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	161
0.1-0.2	662
0.2-0.3	832
0.3-0.4	1733
0.4-0.5	2946
0.5-0.6	1988
0.6-0.7	685
0.7-0.8	125
0.8-0.85	12
0.85-0.9	8
0.9-0.95	9
0.95-1	0

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.6859	Remote Similarity	NPD3647	Clinical (unspecified phase)
0.6861	Remote Similarity	NPD4032	Approved
0.6861	Remote Similarity	NPD4031	Approved
0.6866	Remote Similarity	NPD4025	Clinical (unspecified phase)
0.6867	Remote Similarity	NPD7425	Clinical (unspecified phase)

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Structure

External Identifiers

PubChem CID	519103
ChEMBL	CHEMBL42629
ZINC

Physicochemical Properties

Molecular Weight:	243.16
ALogP:	-1.5354
MLogP:	3
XLogP:	3.449
# Rotatable Bonds:	1
Polar Surface Area:	32.26
# H-Bond Aceptor:	1
# H-Bond Donor:	2
# Rings:	4
# Heavy Atoms:	18

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