NPASS Natural Product

Natural Product: NPC226708

Natural Product ID:	NPC226708
Common Name:	Epi-Coryximine
IUPAC Name:	5-[[(5S)-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]methyl]-1,3-benzodioxole-4-carboxylic acid
Synonyms:	Epi-Coryximine
Molecular Formula:	C20H19NO6
Standard InCHIKey:	MVXPONFJJHYSIL-AWEZNQCLSA-N
Standard InCHI:	InChI=1S/C20H19NO6/c1-21-5-4-11-7-16-17(26-9-25-16)8-13(11)14(21)6-12-2-3-15-19(27-10-24-15)18(12)20(22)23/h2-3,7-8,14H,4-6,9-10H2,1H3,(H,22,23)/t14-/m0/s1
Canonical SMILES:	CN1CCc2c([C@@H]1Cc1ccc3c(c1C(=O)O)OCO3)cc1c(c2)OCO1
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

Show entries

Search:

Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Isolation Part	Collection Location	Collection Time	Reference
NPO25345	Corydalis ternata	Species	Papaveraceae	Eukaryota	tubers			PMID[20594848]

Showing 1 to 1 of 1 entries

Previous1Next

Biological Activity

Activity Type	# Activity
IC50	4

Activity Type	# Activity
Cell Line	4

Show entries

Search:

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT146	Cell Line	SK-OV-3	Homo sapiens	IC50	>	30000	nM	25922181
NPT147	Cell Line	SK-MEL-2	Homo sapiens	IC50	>	30000	nM	20624681
NPT148	Cell Line	HCT-15	Homo sapiens	IC50	=	27750	nM	15646539
NPT81	Cell Line	A549	Homo sapiens	IC50	>	30000	nM	PubChem BioAssay data set

Showing 1 to 4 of 4 entries

Previous1Next

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 NPC226708 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	216
0.1-0.2	988
0.2-0.3	2894
0.3-0.4	7753
0.4-0.5	4656
0.5-0.6	5598
0.6-0.7	7880
0.7-0.8	844
0.8-0.85	32
0.85-0.9	9
0.9-0.95	16
0.95-1	3

Show entries

Search:

Similarity Score	Similarity Level	Natural Product ID
0.7632	Intermediate Similarity	NPC135772
0.7637	Intermediate Similarity	NPC78944
0.7637	Intermediate Similarity	NPC320104
0.7641	Intermediate Similarity	NPC204580
0.7644	Intermediate Similarity	NPC57036

Showing 1 to 5 of 200 entries

Previous1 2 3 4 5…40Next

Similar Clinical/Approved Drugs

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules.

● The left chart: Distribution of similarity level between NPC226708 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	167
0.1-0.2	595
0.2-0.3	938
0.3-0.4	1881
0.4-0.5	2596
0.5-0.6	1954
0.6-0.7	888
0.7-0.8	137
0.8-0.85	2
0.85-0.9	0
0.9-0.95	3
0.95-1	0

Show entries

Search:

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.6853	Remote Similarity	NPD4338	Clinical (unspecified phase)
0.6854	Remote Similarity	NPD4476	Approved
0.6854	Remote Similarity	NPD4477	Approved
0.6856	Remote Similarity	NPD7177	Discontinued
0.6859	Remote Similarity	NPD2821	Approved

Showing 1 to 5 of 200 entries

Previous1 2 3 4 5…40Next

Structure

NPC226708 OpenBabel07101719242D 27 31 0 0 1 0 0 0 0 0999 V2000 3.5491 -1.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6831 -1.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8171 -1.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1472 -1.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2812 -1.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5491 0.1910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0132 0.1910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2812 1.1910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3496 2.7737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5878 -0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1472 -0.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6831 -0.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2812 0.1910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4152 -0.3090 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9511 -1.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0132 1.1910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1472 1.6910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8171 0.1910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9511 -0.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8171 1.1910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4152 -1.3090 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6831 1.6910 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9511 1.6910 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.6180 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7564 1.8601 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3551 2.6691 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 21 1 0 0 0 0 2 3 2 0 0 0 0 2 12 1 0 0 0 0 3 15 1 0 0 0 0 4 5 1 0 0 0 0 4 11 1 0 0 0 0 5 21 1 0 0 0 0 6 12 1 0 0 0 0 7 11 2 0 0 0 0 7 16 1 0 0 0 0 8 13 2 0 0 0 0 8 17 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 10 24 1 0 0 0 0 10 27 1 0 0 0 0 11 13 1 0 0 0 0 12 18 2 0 0 0 0 13 14 1 0 0 0 0 14 6 1 1 0 0 0 14 21 1 0 0 0 0 15 19 2 0 0 0 0 15 24 1 0 0 0 0 16 17 2 0 0 0 0 16 25 1 0 0 0 0 17 26 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 19 27 1 0 0 0 0 20 22 2 0 0 0 0 20 23 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	49862477
ChEMBL	CHEMBL1209456
ZINC

Physicochemical Properties

Molecular Weight:	369.12
ALogP:	-0.4505
MLogP:	2.89
XLogP:	2.714
# Rotatable Bonds:	5
Polar Surface Area:	77.46
# H-Bond Aceptor:	3
# H-Bond Donor:	1
# Rings:	5
# Heavy Atoms:	27

Download Data

Data Type	Select
General Info & Identifiers & Properties
Structure MOL file
Source Organisms
Biological Activities
Similar NPs/Drugs