NPASS Natural Product

Natural Product: NPC287533

Natural Product ID:	NPC287533
Common Name:	9-Oxoxanthene-4-Carboxylic Acid
IUPAC Name:	9-oxoxanthene-4-carboxylic acid
Synonyms:
Molecular Formula:	C14H8O4
Standard InCHIKey:	OCRPZVVAUXUZID-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C14H8O4/c15-12-8-4-1-2-7-11(8)18-13-9(12)5-3-6-10(13)14(16)17/h1-7H,(H,16,17)
Canonical SMILES:	OC(=O)c1cccc2c1oc1ccccc1c2=O
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
NPO26542	Rubia cordifolia	Species	Rubiaceae	Eukaryota				TCMSP*

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Biological Activity

Activity Type	# Activity
Others	1

Activity Type	# Activity
Organism	1

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT32	Organism	Mus musculus	Mus musculus	Activity	<	50	%	1895304

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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 NPC287533 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	255
0.1-0.2	1235
0.2-0.3	2654
0.3-0.4	6301
0.4-0.5	6817
0.5-0.6	3125
0.6-0.7	5293
0.7-0.8	4441
0.8-0.85	688
0.85-0.9	80
0.9-0.95	0
0.95-1	0

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Similarity Score	Similarity Level	Natural Product ID
0.8369	Intermediate Similarity	NPC217186
0.8369	Intermediate Similarity	NPC310135
0.8369	Intermediate Similarity	NPC265871
0.838	Intermediate Similarity	NPC258630
0.838	Intermediate Similarity	NPC156190

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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 NPC287533 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	271
0.1-0.2	947
0.2-0.3	1318
0.3-0.4	2316
0.4-0.5	2217
0.5-0.6	1406
0.6-0.7	483
0.7-0.8	158
0.8-0.85	35
0.85-0.9	8
0.9-0.95	2
0.95-1	0

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.7011	Intermediate Similarity	NPD7879	Clinical (unspecified phase)
0.7014	Intermediate Similarity	NPD5647	Approved
0.702	Intermediate Similarity	NPD6006	Clinical (unspecified phase)
0.702	Intermediate Similarity	NPD6002	Phase 3
0.702	Intermediate Similarity	NPD6004	Phase 3

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Structure

External Identifiers

PubChem CID	410100
ChEMBL	CHEMBL100265
ZINC

Physicochemical Properties

Molecular Weight:	240.04
ALogP:	-0.6577
MLogP:	2.56
XLogP:	3.716
# Rotatable Bonds:	2
Polar Surface Area:	63.6
# H-Bond Aceptor:	3
# H-Bond Donor:	1
# Rings:	3
# Heavy Atoms:	18

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