NPASS Natural Product

Natural Product: NPC58661

Natural Product ID:	NPC58661
Common Name:	(6,7-Dimethoxy-3,4-Dihydroisoquinolin-1-Yl)-(4-Methoxyphenyl)Methanone
IUPAC Name:	(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)-(4-methoxyphenyl)methanone
Synonyms:
Molecular Formula:	C19H19NO4
Standard InCHIKey:	CIYCAXMLCWXOKZ-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C19H19NO4/c1-22-14-6-4-12(5-7-14)19(21)18-15-11-17(24-3)16(23-2)10-13(15)8-9-20-18/h4-7,10-11H,8-9H2,1-3H3
Canonical SMILES:	COc1ccc(cc1)C(=O)C1=NCCc2c1cc(OC)c(c2)OC
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

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Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Reference
NPO24782	Aquilegia hybrid	Species	Ranunculaceae	Eukaryota	UNPD*
NPO5218	Seriphidium finitum	Species	Asteraceae	Eukaryota	UNPD*
NPO818	Erysimum cuspidatum	Species	Brassicaceae	Eukaryota	UNPD*
NPO8327	Cyclopia subternata	Species	Fabaceae	Eukaryota	UNPD*

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Biological Activity

Activity Type	# Activity
IC50	1
Others	3

Activity Type	# Activity
Others	4

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Target ID	Target Type	Target Name	Activity Type	Activity Relation	Value	Unit	Reference
NPT2	Others	Unspecified	Inhibition	=	19	%	12873516
NPT2	Others	Unspecified	IC50	=	87000	nM	12873516
NPT2	Others	Unspecified	Inhibition	=	10	%	12873516
NPT2	Others	Unspecified	Inhibition	=	41	%	12873516

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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 NPC58661 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	187
0.1-0.2	1090
0.2-0.3	2967
0.3-0.4	8615
0.4-0.5	3439
0.5-0.6	5584
0.6-0.7	8213
0.7-0.8	779
0.8-0.85	10
0.85-0.9	5
0.9-0.95	0
0.95-1	0

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Similarity Score	Similarity Level	Natural Product ID
0.7317	Intermediate Similarity	NPC63256
0.7317	Intermediate Similarity	NPC203747
0.7317	Intermediate Similarity	NPC474556
0.7317	Intermediate Similarity	NPC265473
0.7317	Intermediate Similarity	NPC10304

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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 NPC58661 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	725
0.2-0.3	874
0.3-0.4	1722
0.4-0.5	2624
0.5-0.6	1986
0.6-0.7	968
0.7-0.8	97
0.8-0.85	4
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
0.6771	Remote Similarity	NPD5006	Approved
0.6771	Remote Similarity	NPD5005	Approved
0.6772	Remote Similarity	NPD1024	Discontinued
0.6774	Remote Similarity	NPD1283	Approved
0.6774	Remote Similarity	NPD2488	Approved

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Structure

CID58661 OpenBabel06191715392D 24 26 0 0 0 0 0 0 0 0999 V2000 5.1962 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 2 23 1 0 0 0 0 3 24 1 0 0 0 0 4 6 1 0 0 0 0 4 12 2 0 0 0 0 5 7 2 0 0 0 0 5 12 1 0 0 0 0 6 14 2 0 0 0 0 7 14 1 0 0 0 0 8 9 1 0 0 0 0 8 13 1 0 0 0 0 9 20 1 0 0 0 0 10 13 2 0 0 0 0 10 16 1 0 0 0 0 11 15 2 0 0 0 0 11 17 1 0 0 0 0 12 19 1 0 0 0 0 13 15 1 0 0 0 0 14 22 1 0 0 0 0 15 18 1 0 0 0 0 16 17 2 0 0 0 0 16 23 1 0 0 0 0 17 24 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 19 21 2 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	2752158
ChEMBL	CHEMBL92672
ZINC

Physicochemical Properties

Molecular Weight:	325.13
ALogP:	-0.4818
MLogP:	3
XLogP:	2.775
# Rotatable Bonds:	8
Polar Surface Area:	57.12
# H-Bond Aceptor:	2
# H-Bond Donor:	0
# Rings:	3
# Heavy Atoms:	24

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