NPASS Natural Product

Natural Product: NPC470926

Natural Product ID:	NPC470926
Common Name:	1-Benzyl-2-Methyl-3,4-Dihydro-1H-Isoquinoline
IUPAC Name:	1-benzyl-2-methyl-3,4-dihydro-1H-isoquinoline
Synonyms:
Molecular Formula:	C17H19N
Standard InCHIKey:	VKRKVLLLTIHDEF-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C17H19N/c1-18-12-11-15-9-5-6-10-16(15)17(18)13-14-7-3-2-4-8-14/h2-10,17H,11-13H2,1H3
Canonical SMILES:	CN1CCc2c(C1Cc1ccccc1)cccc2
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
NPO3478	Nelumbo nucifera	Species	Nelumbonaceae	Eukaryota	Flower buds and leaves	Khon Kaen province, Thailand	2010	PMID[23270663]

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Biological Activity

Activity Type	# Activity
IC50	1
Others	7

Activity Type	# Activity
Others	8

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Target ID	Target Type	Target Name	Activity Type	Activity Relation	Value	Unit	Reference
NPT2	Others	Unspecified	Inhibition	=	51.8	%	9733489
NPT2	Others	Unspecified	Inhibition	=	77	%	17350734
NPT2	Others	Unspecified	Inhibition	=	40.5	%	18443129
NPT2	Others	Unspecified	IC50	=	5000	nM	20738102
NPT2	Others	Unspecified	Inhibition	=	24.5	%	DrugMatrix in vitro pharmacology data
NPT2	Others	Unspecified	Inhibition	=	86	%	Open TG-GATES in vivo data: Hematology
NPT2	Others	Unspecified	Inhibition	=	75.4	%	21761866
NPT2	Others	Unspecified	Inhibition	=	59.7	%	10.1016/S0960-894X(01)80826-X

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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 NPC470926 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	305
0.1-0.2	1794
0.2-0.3	8499
0.3-0.4	12720
0.4-0.5	5759
0.5-0.6	1512
0.6-0.7	265
0.7-0.8	26
0.8-0.85	6
0.85-0.9	0
0.9-0.95	3
0.95-1	0

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Similarity Score	Similarity Level	Natural Product ID
0.6207	Remote Similarity	NPC147062
0.621	Remote Similarity	NPC285394
0.6212	Remote Similarity	NPC314102
0.6212	Remote Similarity	NPC251722
0.6214	Remote Similarity	NPC111233

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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 NPC470926 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	231
0.1-0.2	746
0.2-0.3	942
0.3-0.4	1972
0.4-0.5	3098
0.5-0.6	1477
0.6-0.7	492
0.7-0.8	139
0.8-0.85	31
0.85-0.9	24
0.9-0.95	9
0.95-1	0

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.7018	Intermediate Similarity	NPD2485	Approved
0.7018	Intermediate Similarity	NPD2484	Approved
0.7034	Intermediate Similarity	NPD3550	Clinical (unspecified phase)
0.7034	Intermediate Similarity	NPD3549	Approved
0.7034	Intermediate Similarity	NPD3547	Approved

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Structure

External Identifiers

PubChem CID	440630
ChEMBL	CHEMBL2316504
ZINC

Physicochemical Properties

Molecular Weight:	237.15
ALogP:	0.3947
MLogP:	3.22
XLogP:	6.533
# Rotatable Bonds:	3
Polar Surface Area:	3.24
# H-Bond Aceptor:	1
# H-Bond Donor:	0
# Rings:	3
# Heavy Atoms:	18

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