NPASS Natural Product

Natural Product: NPC469424

Natural Product ID:	NPC469424
Common Name:	Clathriadic Acid
IUPAC Name:
Synonyms:	Clathriadic Acid
Molecular Formula:	C18H27N3O2.ClH
Standard InCHIKey:	ZVXRGZGEMKYOEB-DFQHDRSWSA-N
Standard InCHI:	InChI=1S/C18H27N3O2.ClH/c1-3-4-5-6-7-8-13-11-14-9-10-15-16(17(22)23)12(2)19-18(20-13)21(14)15;/h13-14H,3-11H2,1-2H3,(H,22,23);1H/t13-,14+;/m1./s1
Canonical SMILES:	CCCCCCC[C@@H]1C[C@@H]2CCc3n2c(=N1)nc(c3C(=O)O)C.Cl
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Isolation Part	Collection Location	Collection Time	Reference
NPO8412	Monanchora arbuscula	Species	Crambeidae	Eukaryota		Caribbean		PMID[19743809]
NPO33489	clathria calla	Species	Microcionidae	Eukaryota		Caribbean		PMID[19743809]

Biological Activity

Activity Type	# Activity
GI50	3
IC50	1
Others	6

Activity Type	# Activity
Cell Line	9
Organism	1

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT82	Cell Line	MDA-MB-231	Homo sapiens	GI50	=	13500	nM	Open TG-GATES in vivo data: Biochemistry
NPT139	Cell Line	HT-29	Homo sapiens	GI50	>	30000	nM	PubChem BioAssay data set
NPT82	Cell Line	MDA-MB-231	Homo sapiens	TGI	>	30000	nM	PubChem BioAssay data set
NPT81	Cell Line	A549	Homo sapiens	TGI	>	30000	nM	PubChem BioAssay data set
NPT139	Cell Line	HT-29	Homo sapiens	TGI	>	30000	nM	PubChem BioAssay data set
NPT81	Cell Line	A549	Homo sapiens	GI50	>	30000	nM	PubChem BioAssay data set
NPT82	Cell Line	MDA-MB-231	Homo sapiens	LC50	>	30000	nM	PubChem BioAssay data set
NPT81	Cell Line	A549	Homo sapiens	LC50	>	30000	nM	PubChem BioAssay data set
NPT139	Cell Line	HT-29	Homo sapiens	LC50	>	30000	nM	26034885
NPT1225	Organism	Plasmodium falciparum (isolate FcB1 / Columbia)	Plasmodium falciparum FcB1/Columbia	IC50	=	2300	nM	Open TG-GATES in vivo data: Hematology

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 NPC469424 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	52
0.1-0.2	597
0.2-0.3	17146
0.3-0.4	11474
0.4-0.5	1533
0.5-0.6	79
0.6-0.7	6
0.7-0.8	2
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Natural Product ID
0.7706	Intermediate Similarity	NPC469423
0.7064	Intermediate Similarity	NPC467022
0.6885	Remote Similarity	NPC469387
0.6389	Remote Similarity	NPC476449
0.622	Remote Similarity	NPC311244
0.622	Remote Similarity	NPC198644
0.622	Remote Similarity	NPC324722
0.6105	Remote Similarity	NPC472735
0.5669	Remote Similarity	NPC245534
0.5664	Remote Similarity	NPC471257
0.56	Remote Similarity	NPC469835

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC469424 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	73
0.1-0.2	224
0.2-0.3	2784
0.3-0.4	5148
0.4-0.5	900
0.5-0.6	32
0.6-0.7	0
0.7-0.8	0
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.5776	Remote Similarity	NPD2905	Discontinued

Structure

NPC469424 OpenBabel07101719132D 23 25 0 0 1 0 0 0 0 0999 V2000 9.9975 -1.9851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8025 -4.5234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9975 -0.9851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1315 -0.4851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2655 -0.9851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3995 -0.4851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5334 -0.9851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6674 -0.4851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1183 -0.6760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5305 -1.4851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9354 -0.4851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9071 -3.5288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8014 -0.9851 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.0693 -0.9851 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.1183 -2.2941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2154 -3.1014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3726 -3.6397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9354 -2.4851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6725 -3.2545 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8014 -1.9851 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0693 -1.9851 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4851 -3.1791 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4175 -4.6387 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 2 12 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 13 1 0 0 0 0 9 10 1 0 0 0 0 9 14 1 0 0 0 0 10 15 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 12 16 1 0 0 0 0 12 19 2 0 0 0 0 13 20 1 0 0 0 0 14 21 1 0 0 0 0 15 16 2 0 0 0 0 15 21 1 0 0 0 0 16 17 1 0 0 0 0 17 22 2 0 0 0 0 17 23 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 18 21 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	46882527
ChEMBL	CHEMBL1078459
ZINC

Physicochemical Properties

Molecular Weight:	317.21
ALogP:	-3.3245
MLogP:	2.89
XLogP:	4.183
# Rotatable Bonds:	10
Polar Surface Area:	65.26
# H-Bond Aceptor:	5
# H-Bond Donor:	1
# Rings:	3
# Heavy Atoms:	23

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