NPASS Natural Product

Natural Product: NPC2173

Natural Product ID:	NPC2173
Common Name:	6,7-Dimethoxy-3-(4-Methoxy-6-Methyl-7,8-Dihydro-5H-[1,3]Dioxolo[4,5-G]Isoquinolin-5-Yl)-3H-2-Benzofuran-1-One
IUPAC Name:	6,7-dimethoxy-3-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-3H-2-benzofuran-1-one
Synonyms:	(+/-)-Noscapine
Molecular Formula:	C22H23NO7
Standard InCHIKey:	AKNNEGZIBPJZJG-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C22H23NO7/c1-23-8-7-11-9-14-20(29-10-28-14)21(27-4)15(11)17(23)18-12-5-6-13(25-2)19(26-3)16(12)22(24)30-18/h5-6,9,17-18H,7-8,10H2,1-4H3
Canonical SMILES:	COc1ccc2c(c1OC)C(=O)OC2C1N(C)CCc2c1c(OC)c1c(c2)OCO1
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
Potency	8

Activity Type	# Activity
Individual Protein	5
Organism	2
Others	3

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT101	Individual Protein	Glucagon-like peptide 1 receptor	Homo sapiens	Potency		28183.8	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		12589.3	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		18356.4	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		29092.9	nM	PubChem BioAssay data set
NPT477	Individual Protein	DNA dC->dU-editing enzyme APOBEC-3G	Homo sapiens	Potency		17782.8	nM	PubChem BioAssay data set
NPT478	Individual Protein	Ataxin-2	Homo sapiens	Potency		10000	nM	PubChem BioAssay data set
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	Potency		11689.1	nM	PubChem BioAssay data set
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	Potency		13115.4	nM	PubChem BioAssay data set
NPT66	Individual Protein	Acetylcholinesterase	Electrophorus electricus	Inhibition	=	-5.54	%	23062825
NPT67	Individual Protein	Cholinesterase	Equus caballus	Inhibition	=	3.34	%	23062825

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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 NPC2173 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	257
0.1-0.2	1204
0.2-0.3	3106
0.3-0.4	7754
0.4-0.5	4924
0.5-0.6	5406
0.6-0.7	7207
0.7-0.8	973
0.8-0.85	33
0.85-0.9	11
0.9-0.95	1
0.95-1	13

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Similarity Score	Similarity Level	Natural Product ID
0.7552	Intermediate Similarity	NPC232386
0.7552	Intermediate Similarity	NPC152680
0.7552	Intermediate Similarity	NPC190783
0.7553	Intermediate Similarity	NPC320104
0.7554	Intermediate Similarity	NPC473732

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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 NPC2173 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	193
0.1-0.2	665
0.2-0.3	977
0.3-0.4	2126
0.4-0.5	2554
0.5-0.6	1819
0.6-0.7	698
0.7-0.8	124
0.8-0.85	2
0.85-0.9	0
0.9-0.95	0
0.95-1	3

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.6865	Remote Similarity	NPD4237	Approved
0.6865	Remote Similarity	NPD4236	Phase 3
0.6868	Remote Similarity	NPD5689	Approved
0.6868	Remote Similarity	NPD5688	Approved
0.6869	Remote Similarity	NPD7211	Clinical (unspecified phase)

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Structure

CID2173 OpenBabel06191715322D 30 34 0 0 1 0 0 0 0 0999 V2000 0.1045 -2.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4126 -1.2818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8164 0.8282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9706 1.5055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1180 -2.3523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0962 -2.5602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7026 -2.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8366 -2.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5686 -0.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9050 1.5882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7026 -1.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8090 -1.4013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7653 -1.8171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5686 0.0055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8366 -0.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4781 -0.6581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9706 -1.4945 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.1045 -0.9945 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.4563 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7026 0.5055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8366 0.0055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9781 0.2079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9706 -2.4945 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3849 1.1215 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7435 -2.0250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1254 -0.1229 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9706 0.5055 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3118 0.6746 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9105 1.4836 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 2 25 1 0 0 0 0 3 26 1 0 0 0 0 4 27 1 0 0 0 0 5 6 2 0 0 0 0 5 12 1 0 0 0 0 6 13 1 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 8 23 1 0 0 0 0 9 11 2 0 0 0 0 9 14 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 15 1 0 0 0 0 12 16 2 0 0 0 0 12 18 1 0 0 0 0 13 19 2 0 0 0 0 13 25 1 0 0 0 0 14 20 2 0 0 0 0 14 28 1 0 0 0 0 15 17 1 0 0 0 0 15 21 2 0 0 0 0 16 19 1 0 0 0 0 16 22 1 0 0 0 0 17 18 1 0 0 0 0 17 23 1 0 0 0 0 18 30 1 0 0 0 0 19 26 1 0 0 0 0 20 21 1 0 0 0 0 20 29 1 0 0 0 0 21 27 1 0 0 0 0 22 24 2 0 0 0 0 22 30 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	4544
ChEMBL	CHEMBL402487
ZINC

Physicochemical Properties

Molecular Weight:	413.15
ALogP:	-0.2673
MLogP:	3
XLogP:	2.133
# Rotatable Bonds:	8
Polar Surface Area:	75.69
# H-Bond Aceptor:	3
# H-Bond Donor:	0
# Rings:	5
# Heavy Atoms:	30

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