NPASS Natural Product

Natural Product: NPC103105

Natural Product ID:	NPC103105
Common Name:	Acronyculatin A
IUPAC Name:	3-acetyl-2,6-dihydroxy-4-methoxy-5-(3-methylbut-2-enyl)benzaldehyde
Synonyms:
Molecular Formula:	C15H18O5
Standard InCHIKey:	KWPIOSOVDGRDPO-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C15H18O5/c1-8(2)5-6-10-13(18)11(7-16)14(19)12(9(3)17)15(10)20-4/h5,7,18-19H,6H2,1-4H3
Canonical SMILES:	COc1c(CC=C(C)C)c(O)c(c(c1C(=O)C)O)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
NPO12980	Acronychia pedunculata	Species	Rutaceae	Eukaryota				TCM_Taiwan*
NPO12980	Acronychia pedunculata	Species	Rutaceae	Eukaryota				TCMID*

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Biological Activity

Activity Type	# Activity
Others	2

Activity Type	# Activity
Individual Protein	1
Others	1

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT1	Others	Radical scavenging activity		Inhibition	=	3.1	%	12880321
NPT741	Individual Protein	Tyrosinase	Homo sapiens	Inhibition	=	11.8	%	12880321

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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 NPC103105 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	215
0.1-0.2	1128
0.2-0.3	2691
0.3-0.4	6476
0.4-0.5	7255
0.5-0.6	3231
0.6-0.7	5064
0.7-0.8	3514
0.8-0.85	865
0.85-0.9	420
0.9-0.95	28
0.95-1	2

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Similarity Score	Similarity Level	Natural Product ID
0.8696	High Similarity	NPC470668
0.8696	High Similarity	NPC474487
0.8696	High Similarity	NPC474504
0.8696	High Similarity	NPC470669
0.8696	High Similarity	NPC470083

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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 NPC103105 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	242
0.1-0.2	969
0.2-0.3	1787
0.3-0.4	2695
0.4-0.5	1924
0.5-0.6	1135
0.6-0.7	300
0.7-0.8	90
0.8-0.85	15
0.85-0.9	4
0.9-0.95	0
0.95-1	0

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.6577	Remote Similarity	NPD1529	Clinical (unspecified phase)
0.6579	Remote Similarity	NPD1933	Approved
0.6585	Remote Similarity	NPD5760	Phase 2
0.6585	Remote Similarity	NPD5761	Phase 2
0.659	Remote Similarity	NPD3658	Clinical (unspecified phase)

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Structure

External Identifiers

PubChem CID	11780847
ChEMBL	CHEMBL511511
ZINC

Physicochemical Properties

Molecular Weight:	278.12
ALogP:	0.4587
MLogP:	2.56
XLogP:	2.336
# Rotatable Bonds:	11
Polar Surface Area:	83.83
# H-Bond Aceptor:	2
# H-Bond Donor:	2
# Rings:	1
# Heavy Atoms:	20

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