NPASS Natural Product

Natural Product: NPC104070

Natural Product ID:	NPC104070
Common Name:	2-Methyl-3,4-Dihydro-1H-Isoquinoline
IUPAC Name:	2-methyl-3,4-dihydro-1H-isoquinoline
Synonyms:
Molecular Formula:	C10H13N
Standard InCHIKey:	KYXSVGVQGFPNRQ-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C10H13N/c1-11-7-6-9-4-2-3-5-10(9)8-11/h2-5H,6-8H2,1H3
Canonical SMILES:	CN1CCc2c(C1)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	2
Ki	2
Others	7

Activity Type	# Activity
Individual Protein	3
Others	7
Protein Family	1

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT1067	Individual Protein	Sigma opioid receptor	Rattus norvegicus	IC50	=	2700	nM	16499322
NPT1528	Individual Protein	Phenylethanolamine N-methyltransferase	Bos taurus	Ki	=	2.00E+13	nM	25442304
NPT2	Others	Unspecified		Inhibition	=	16.5	%	3755758
NPT2	Others	Unspecified		Inhibition	=	10.6	%	20966043
NPT2	Others	Unspecified		Inhibition	=	82	%	17350734
NPT2	Others	Unspecified		Inhibition	=	9.7	%	18443129
NPT2	Others	Unspecified		Inhibition	=	86	%	23181502
NPT2	Others	Unspecified		Inhibition	=	15.9	%	10346948
NPT2	Others	Unspecified		Inhibition	=	9.4	%	10.1016/S0960-894X(01)80826-X
NPT6208	Individual Protein	Lysosomal Pro-X carboxypeptidase	Homo sapiens	IC50	>	30000	nM	16499322

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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 NPC104070 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	250
0.1-0.2	2614
0.2-0.3	9669
0.3-0.4	12794
0.4-0.5	4256
0.5-0.6	1062
0.6-0.7	196
0.7-0.8	39
0.8-0.85	4
0.85-0.9	3
0.9-0.95	2
0.95-1	0

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Similarity Score	Similarity Level	Natural Product ID
0.6121	Remote Similarity	NPC297486
0.6121	Remote Similarity	NPC471402
0.6121	Remote Similarity	NPC240136
0.6132	Remote Similarity	NPC327226
0.6134	Remote Similarity	NPC329825

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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 NPC104070 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	212
0.1-0.2	874
0.2-0.3	1039
0.3-0.4	2540
0.4-0.5	2753
0.5-0.6	1229
0.6-0.7	356
0.7-0.8	117
0.8-0.85	28
0.85-0.9	13
0.9-0.95	0
0.95-1	0

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.6768	Remote Similarity	NPD2895	Discontinued
0.6768	Remote Similarity	NPD3457	Approved
0.679	Remote Similarity	NPD675	Discontinued
0.68	Remote Similarity	NPD4117	Approved
0.6804	Remote Similarity	NPD6690	Approved

Showing 1 to 5 of 200 entries

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Structure

External Identifiers

PubChem CID	15362
ChEMBL	CHEMBL22053
ZINC

Physicochemical Properties

Molecular Weight:	147.10
ALogP:	0.3943
MLogP:	2.45
XLogP:	2.808
# Rotatable Bonds:	1
Polar Surface Area:	3.24
# H-Bond Aceptor:	1
# H-Bond Donor:	0
# Rings:	2
# Heavy Atoms:	11

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