NPASS Natural Product

Natural Product: NPC144662

Natural Product ID:	NPC144662
Common Name:	Isomagnaldehyde
IUPAC Name:	3-hydroxy-4-(4-prop-2-enylphenoxy)benzaldehyde
Synonyms:	Isomagnaldehyde
Molecular Formula:	C16H14O3
Standard InCHIKey:	NULLTEXOKIQKBN-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C16H14O3/c1-2-3-12-4-7-14(8-5-12)19-16-9-6-13(11-17)10-15(16)18/h2,4-11,18H,1,3H2
Canonical SMILES:	C=CCc1ccc(cc1)Oc1ccc(cc1O)C=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
NPO28043	Streblus asper	Species	Moraceae	Eukaryota	Roots			PMID[23434030]

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Biological Activity

Activity Type	# Activity
IC50	3
Others	3

Activity Type	# Activity
Organism	3
Others	3

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT2	Others	Unspecified		Ratio CC50/IC50	=	1.14		15104486
NPT2	Others	Unspecified		Ratio CC50/IC50	=	2.14		21644541
NPT2	Others	Unspecified		CC50	=	185650	nM	25815159
NPT963	Organism	Hepatitis B virus	Hepatitis B virus	IC50	=	86680	nM	19467877
NPT963	Organism	Hepatitis B virus	Hepatitis B virus	IC50	>	1000000	nM	18077363
NPT963	Organism	Hepatitis B virus	Hepatitis B virus	IC50	=	162400	nM	19035792

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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 NPC144662 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	241
0.1-0.2	1283
0.2-0.3	2914
0.3-0.4	8057
0.4-0.5	4699
0.5-0.6	2514
0.6-0.7	5558
0.7-0.8	4964
0.8-0.85	597
0.85-0.9	54
0.9-0.95	7
0.95-1	1

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Similarity Score	Similarity Level	Natural Product ID
0.8255	Intermediate Similarity	NPC212678
0.8255	Intermediate Similarity	NPC241498
0.8255	Intermediate Similarity	NPC222830
0.8255	Intermediate Similarity	NPC25270
0.8255	Intermediate Similarity	NPC302950

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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 NPC144662 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	289
0.1-0.2	944
0.2-0.3	1458
0.3-0.4	2570
0.4-0.5	1951
0.5-0.6	1130
0.6-0.7	661
0.7-0.8	150
0.8-0.85	7
0.85-0.9	0
0.9-0.95	1
0.95-1	0

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.6905	Remote Similarity	NPD3751	Discontinued
0.6906	Remote Similarity	NPD405	Clinical (unspecified phase)
0.6906	Remote Similarity	NPD9493	Approved
0.6908	Remote Similarity	NPD4476	Approved
0.6908	Remote Similarity	NPD4477	Approved

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Structure

External Identifiers

PubChem CID	71580865
ChEMBL	CHEMBL2346745
ZINC

Physicochemical Properties

Molecular Weight:	254.09
ALogP:	0.2219
MLogP:	2.89
XLogP:	4.678
# Rotatable Bonds:	6
Polar Surface Area:	46.53
# H-Bond Aceptor:	1
# H-Bond Donor:	1
# Rings:	2
# Heavy Atoms:	19

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