NPASS Natural Product

Natural Product: NPC473787

Natural Product ID:	NPC473787
Common Name:	Fomecin B
IUPAC Name:	3,4-dihydroxyphthalaldehyde
Synonyms:
Molecular Formula:	C8H6O4
Standard InCHIKey:	KKHVALHAUSRINL-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C8H6O4/c9-3-5-1-2-7(11)8(12)6(5)4-10/h1-4,11-12H
Canonical SMILES:	O=Cc1c(C=O)ccc(c1O)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
NPO32856	pyrofomes demidoffii	Species	Polyporaceae	Eukaryota				Can. J. Chem.,1964,42: 1595-1598

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Biological Activity

Activity Type	# Activity
IC50	3

Activity Type	# Activity
Cell Line	2
Others	1

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT165	Cell Line	HeLa	Homo sapiens	IC50	=	20	ug/ml	17438054
NPT2	Others	Unspecified		IC50	=	17	ug/ml	PubChem BioAssay data set
NPT616	Cell Line	MDCK	Canis lupus familiaris	IC50	=	14	ug/ml	PubChem BioAssay data set

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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 NPC473787 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	256
0.1-0.2	1346
0.2-0.3	2865
0.3-0.4	7779
0.4-0.5	5529
0.5-0.6	4179
0.6-0.7	6360
0.7-0.8	2436
0.8-0.85	123
0.85-0.9	14
0.9-0.95	2
0.95-1	0

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Similarity Score	Similarity Level	Natural Product ID
0.7929	Intermediate Similarity	NPC50615
0.7929	Intermediate Similarity	NPC297797
0.7929	Intermediate Similarity	NPC23667
0.7929	Intermediate Similarity	NPC91887
0.7929	Intermediate Similarity	NPC51531

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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 NPC473787 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	293
0.1-0.2	1008
0.2-0.3	1609
0.3-0.4	2874
0.4-0.5	1910
0.5-0.6	1076
0.6-0.7	340
0.7-0.8	46
0.8-0.85	3
0.85-0.9	2
0.9-0.95	0
0.95-1	0

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.6337	Remote Similarity	NPD7685	Pre-registration
0.6337	Remote Similarity	NPD5030	Phase 2
0.6337	Remote Similarity	NPD6559	Discontinued
0.6341	Remote Similarity	NPD7768	Phase 2
0.6343	Remote Similarity	NPD2342	Discontinued

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Structure

External Identifiers

PubChem CID	22015254
ChEMBL	CHEMBL451920
ZINC

Physicochemical Properties

Molecular Weight:	166.03
ALogP:	-1.3054
MLogP:	1.9
XLogP:	1.03
# Rotatable Bonds:	4
Polar Surface Area:	74.6
# H-Bond Aceptor:	2
# H-Bond Donor:	2
# Rings:	1
# Heavy Atoms:	12

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