NPASS Natural Product

Natural Product: NPC477112

Natural Product ID:	NPC477112
Common Name:	Styelsamine C
IUPAC Name:
Synonyms:	styelsamine C
Molecular Formula:	C16H10N2O2.C2HF3O2
Standard InCHIKey:	NQZMCAHBZJKFHT-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C16H10N2O2.C2HF3O2/c19-8-9-7-13(20)16-14-11(5-6-17-16)10-3-1-2-4-12(10)18-15(9)14;3-2(4,5)1(6)7/h1-8,18,20H;(H,6,7)
Canonical SMILES:	OC(=O)C(F)(F)F.O=Cc1cc(O)c2c3c1[nH]c1ccccc1c3ccn2
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
NPO11682	Eusynstyela latericius	Species	Styelidae	Eukaryota				PMID[19505081]

Showing 1 to 1 of 1 entries

Previous1Next

Biological Activity

Activity Type	# Activity
IC50	1

Activity Type	# Activity
Cell Line	1

Show entries

Search:

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT393	Cell Line	HCT-116	Homo sapiens	IC50	=	1600	nM	19505081

Showing 1 to 1 of 1 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 NPC477112 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	371
0.1-0.2	2569
0.2-0.3	9979
0.3-0.4	6185
0.4-0.5	8825
0.5-0.6	1529
0.6-0.7	1263
0.7-0.8	158
0.8-0.85	7
0.85-0.9	3
0.9-0.95	0
0.95-1	0

Show entries

Search:

Similarity Score	Similarity Level	Natural Product ID
0.6939	Remote Similarity	NPC37152
0.6943	Remote Similarity	NPC266249
0.6948	Remote Similarity	NPC63971
0.6948	Remote Similarity	NPC91868
0.6951	Remote Similarity	NPC171393

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 NPC477112 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	232
0.1-0.2	697
0.2-0.3	1067
0.3-0.4	1437
0.4-0.5	2804
0.5-0.6	1960
0.6-0.7	890
0.7-0.8	72
0.8-0.85	2
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Show entries

Search:

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.6667	Remote Similarity	NPD9687	Approved
0.6667	Remote Similarity	NPD7726	Phase 1
0.6667	Remote Similarity	NPD9688	Approved
0.6667	Remote Similarity	NPD8114	Approved
0.6667	Remote Similarity	NPD1304	Clinical (unspecified phase)

Showing 1 to 5 of 200 entries

Previous1 2 3 4 5…40Next

Structure

External Identifiers

PubChem CID	11793916;10362157
ChEMBL	CHEMBL563146
ZINC

Physicochemical Properties

Molecular Weight:	262.07
ALogP:	-1.0731
MLogP:	2.78
XLogP:	3.005
# Rotatable Bonds:	2
Polar Surface Area:	62.22
# H-Bond Aceptor:	3
# H-Bond Donor:	2
# Rings:	4
# Heavy Atoms:	20

Download Data

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