NPASS Natural Product

Natural Product: NPC128244

Natural Product ID:	NPC128244
Common Name:	Ascididemin
IUPAC Name:
Synonyms:	Ascididemin
Molecular Formula:	C18H9N3O
Standard InCHIKey:	BTAIBIXHXSXUFN-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C18H9N3O/c22-18-12-5-3-8-19-15(12)16-14-11(7-9-20-16)10-4-1-2-6-13(10)21-17(14)18/h1-9H
Canonical SMILES:	O=C1c2cccnc2c2c3c1nc1ccccc1c3ccn2
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
NPO9248	Cystodytes dellechiajei	Species	Polycitoridae	Eukaryota				PMID[20491501]

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Biological Activity

Activity Type	# Activity
GI50	59
IC50	25
MIC	5

Activity Type	# Activity
Cell Line	80
Individual Protein	2
Organism	6
Others	1

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT1044	Individual Protein	DNA topoisomerase II alpha	Homo sapiens	IC50	=	1376	nM	23411072
NPT1083	Cell Line	A-375	Homo sapiens	IC50	=	380	nM	15808482
NPT111	Cell Line	K562	Homo sapiens	GI50		165.96	nM	11908959
NPT112	Cell Line	MOLT-4	Homo sapiens	GI50		691.83	nM	2362268
NPT114	Cell Line	LoVo	Homo sapiens	IC50	=	900	nM	9214729
NPT116	Cell Line	HL-60	Homo sapiens	GI50		100.23	nM	DrugMatrix in vitro pharmacology data
NPT1161	Cell Line	CHO	Cricetulus griseus	IC50	=	30	nM	18183025
NPT1161	Cell Line	CHO	Cricetulus griseus	IC50	=	300	nM	20185316
NPT139	Cell Line	HT-29	Homo sapiens	GI50		1185.77	nM	16408017
NPT144	Individual Protein	Telomerase reverse transcriptase	Homo sapiens	IC50	>	80	ug/ml	DrugMatrix in vivo data: Pathology

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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 NPC128244 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	578
0.1-0.2	4849
0.2-0.3	12258
0.3-0.4	9586
0.4-0.5	1376
0.5-0.6	1389
0.6-0.7	733
0.7-0.8	109
0.8-0.85	9
0.85-0.9	2
0.9-0.95	0
0.95-1	0

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Similarity Score	Similarity Level	Natural Product ID
0.6746	Remote Similarity	NPC269203
0.6746	Remote Similarity	NPC13456
0.6748	Remote Similarity	NPC202812
0.6749	Remote Similarity	NPC473666
0.675	Remote Similarity	NPC159125

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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 NPC128244 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	335
0.1-0.2	832
0.2-0.3	1146
0.3-0.4	2375
0.4-0.5	2058
0.5-0.6	1709
0.6-0.7	636
0.7-0.8	70
0.8-0.85	0
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
0.6579	Remote Similarity	NPD180	Clinical (unspecified phase)
0.6583	Remote Similarity	NPD3348	Phase 2
0.6587	Remote Similarity	NPD4602	Approved
0.6587	Remote Similarity	NPD7944	Discontinued
0.6588	Remote Similarity	NPD6479	Discontinued

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Structure

NPC128244 OpenBabel07101719522D 22 26 0 0 0 0 0 0 0 0999 V2000 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 -3.5709 0.6072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8764 0.2728 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 0.0000 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6285 1.3759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 3.5000 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 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2395 0.7070 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 -0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2971 1.4757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 2.0000 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 -1.6026 0.2728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9916 1.8102 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 3.0000 0.0000 N 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 -1.7517 -0.7160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 4 1 0 0 0 0 2 6 1 0 0 0 0 3 5 2 0 0 0 0 3 8 1 0 0 0 0 4 10 2 0 0 0 0 5 12 1 0 0 0 0 6 13 2 0 0 0 0 7 9 2 0 0 0 0 7 11 1 0 0 0 0 8 19 2 0 0 0 0 9 20 1 0 0 0 0 10 11 1 0 0 0 0 10 13 1 0 0 0 0 11 14 2 0 0 0 0 12 15 2 0 0 0 0 12 18 1 0 0 0 0 13 21 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 15 16 1 0 0 0 0 15 19 1 0 0 0 0 16 20 2 0 0 0 0 17 18 1 0 0 0 0 17 21 2 0 0 0 0 18 22 2 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	189219
ChEMBL	CHEMBL340160
ZINC

Physicochemical Properties

Molecular Weight:	283.07
ALogP:	-0.2638
MLogP:	3
XLogP:	3.209
# Rotatable Bonds:	0
Polar Surface Area:	55.74
# H-Bond Aceptor:	4
# H-Bond Donor:	0
# Rings:	5
# Heavy Atoms:	22

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