NPASS Natural Product

Natural Product: NPC107846

Natural Product ID:	NPC107846
Common Name:	Benzo[C]Chromen-6-One
IUPAC Name:	benzo[c]chromen-6-one
Synonyms:	Benzo[C]Chromen-6-One
Molecular Formula:	C13H8O2
Standard InCHIKey:	TVKNXKLYVUVOCV-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C13H8O2/c14-13-11-7-2-1-5-9(11)10-6-3-4-8-12(10)15-13/h1-8H
Canonical SMILES:	O=c1oc2ccccc2c2c1cccc2
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
NPO21080	Solanum lycopersicum	Species	Solanaceae	Eukaryota				DOI[10.1038/sdata.2014.29]
NPO882	Trogopterus xanthipes	Species	Sciuridae	Eukaryota				TCM_Taiwan*

Showing 1 to 2 of 2 entries

Previous1Next

Biological Activity

Activity Type	# Activity
IC50	1

Activity Type	# Activity
Protein Complex	1

Show entries

Search:

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT1567	Protein Complex	DNA gyrase	Escherichia coli K-12	IC50	>	500	ug/ml	9871636

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 NPC107846 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	261
0.1-0.2	1368
0.2-0.3	2801
0.3-0.4	7495
0.4-0.5	5489
0.5-0.6	3708
0.6-0.7	7151
0.7-0.8	2545
0.8-0.85	62
0.85-0.9	9
0.9-0.95	0
0.95-1	0

Show entries

Search:

Similarity Score	Similarity Level	Natural Product ID
0.7724	Intermediate Similarity	NPC12305
0.7724	Intermediate Similarity	NPC142863
0.7727	Intermediate Similarity	NPC30216
0.7727	Intermediate Similarity	NPC91475
0.7727	Intermediate Similarity	NPC56332

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 NPC107846 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	306
0.1-0.2	1015
0.2-0.3	1115
0.3-0.4	2397
0.4-0.5	2226
0.5-0.6	1354
0.6-0.7	578
0.7-0.8	151
0.8-0.85	16
0.85-0.9	3
0.9-0.95	0
0.95-1	0

Show entries

Search:

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.6864	Remote Similarity	NPD4287	Approved
0.6867	Remote Similarity	NPD6652	Clinical (unspecified phase)
0.6871	Remote Similarity	NPD6800	Clinical (unspecified phase)
0.6894	Remote Similarity	NPD5951	Approved
0.6894	Remote Similarity	NPD690	Clinical (unspecified phase)

Showing 1 to 5 of 200 entries

Previous1 2 3 4 5…40Next

Structure

External Identifiers

PubChem CID	16173
ChEMBL	CHEMBL6355
ZINC

Physicochemical Properties

Molecular Weight:	196.05
ALogP:	-0.0911
MLogP:	2.67
XLogP:	4.698
# Rotatable Bonds:	0
Polar Surface Area:	26.3
# H-Bond Aceptor:	1
# H-Bond Donor:	0
# Rings:	3
# Heavy Atoms:	15

Download Data

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