NPASS Natural Product

Natural Product: NPC274613

Natural Product ID:	NPC274613
Common Name:	Syringaldehyde
IUPAC Name:	4-hydroxy-3,5-dimethoxybenzaldehyde
Synonyms:	Sinapaldehyde
Molecular Formula:	C9H10O4
Standard InCHIKey:	KCDXJAYRVLXPFO-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3
Canonical SMILES:	COc1cc(C=O)cc(c1O)OC
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

Show entries

Search:

Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Reference
NPO10098	Glycosmis pseudoracemosa	Species	Rutaceae	Eukaryota	UNPD*
NPO10393	Ophidiaster ophidianus	Species	Ophidiasteridae	Eukaryota	UNPD*
NPO10464	Epipedobates anthonyi	Species	Dendrobatidae	Eukaryota	UNPD*
NPO10659	Helminthosporium victoriae	Species	Massarinaceae	Eukaryota	UNPD*
NPO10737	Asteriscus aquaticus	Species	Asteraceae	Eukaryota	UNPD*
NPO10900	Cinnamomum subavenium	Species	Lauraceae	Eukaryota	UNPD*
NPO10960	Machilus odoratissima	Species	Lauraceae	Eukaryota	UNPD*
NPO11072	Geigeria schinzii	Species	Asteraceae	Eukaryota	UNPD*
NPO11081	Baccharis grandicapitulata	Species	Asteraceae	Eukaryota	UNPD*
NPO1109	Corydalis persica	Species	Papaveraceae	Eukaryota	UNPD*

Showing 1 to 10 of 292 entries

Previous1 2 3 4 5…30Next

Biological Activity

Activity Type	# Activity
IC50	3
MIC	2
Others	12

Activity Type	# Activity
Cell Line	6
Organism	4
Others	7

Show entries

Search:

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT1	Others	Radical scavenging activity		IC50	>	100000	nM	19822425
NPT113	Cell Line	RAW264.7	Mus musculus	IC50	>	300000	nM	18986199
NPT2	Others	Unspecified		Activity	>	50	%	11000034
NPT2	Others	Unspecified		Activity	=	4.1	%	11076549
NPT2	Others	Unspecified		Activity	=	39.2	%	11076549
NPT2	Others	Unspecified		Activity	=	77.2	%	11076549
NPT2	Others	Unspecified		Activity	=	94.7	%	11076549
NPT2	Others	Unspecified		Activity	=	12	%	19822425
NPT2740	Cell Line	Neutrophils		IC50	>	100000	nM	17822293
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	Activity	=	11.08	%	22880723

Showing 1 to 10 of 15 entries

Previous1 2Next

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 NPC274613 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	247
0.1-0.2	1244
0.2-0.3	3442
0.3-0.4	7928
0.4-0.5	4676
0.5-0.6	2643
0.6-0.7	4664
0.7-0.8	5098
0.8-0.85	812
0.85-0.9	118
0.9-0.95	15
0.95-1	2

Show entries

Search:

Similarity Score	Similarity Level	Natural Product ID
0.8367	Intermediate Similarity	NPC223579
0.8367	Intermediate Similarity	NPC52005
0.8367	Intermediate Similarity	NPC137062
0.8367	Intermediate Similarity	NPC38545
0.8367	Intermediate Similarity	NPC171916

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 NPC274613 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	254
0.1-0.2	946
0.2-0.3	1962
0.3-0.4	2763
0.4-0.5	1695
0.5-0.6	1036
0.6-0.7	394
0.7-0.8	101
0.8-0.85	8
0.85-0.9	1
0.9-0.95	1
0.95-1	0

Show entries

Search:

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.6569	Remote Similarity	NPD290	Approved
0.6573	Remote Similarity	NPD9092	Discovery
0.6577	Remote Similarity	NPD6917	Clinical (unspecified phase)
0.6579	Remote Similarity	NPD2674	Phase 3
0.6579	Remote Similarity	NPD6233	Phase 2

Showing 1 to 5 of 200 entries

Previous1 2 3 4 5…40Next

Structure

External Identifiers

PubChem CID	8655
ChEMBL	CHEMBL225303
ZINC

Physicochemical Properties

Molecular Weight:	182.06
ALogP:	-0.7563
MLogP:	2.01
XLogP:	0.596
# Rotatable Bonds:	6
Polar Surface Area:	55.76
# H-Bond Aceptor:	1
# H-Bond Donor:	1
# Rings:	1
# Heavy Atoms:	13

Download Data

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