NPASS Natural Product

Natural Product: NPC109238

Natural Product ID:	NPC109238
Common Name:	Ocophyllals A
IUPAC Name:	2-(1,3-benzodioxol-5-yl)-7-methoxy-3-methyl-1-benzofuran-5-carbaldehyde
Synonyms:
Molecular Formula:	C18H14O5
Standard InCHIKey:	HCCYBFOBGKSPJH-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C18H14O5/c1-10-13-5-11(8-19)6-16(20-2)18(13)23-17(10)12-3-4-14-15(7-12)22-9-21-14/h3-8H,9H2,1-2H3
Canonical SMILES:	COc1cc(C=O)cc2c1oc(c2C)c1ccc2c(c1)OCO2
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	Reference
NPO19526	Pleurothyrium cinereum	Species	Lauraceae	Eukaryota	Leaves	PMID[19880317]
NPO26326	Ocotea macrophylla	Species	Lauraceae	Eukaryota	Leaves	PMID[19880317]
NPO27964	Nectandra amazonum	Species	Lauraceae	Eukaryota	Leaves	PMID[19880317]

Showing 1 to 3 of 3 entries

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Biological Activity

Activity Type	# Activity
IC50	6
Others	1

Activity Type	# Activity
Individual Protein	2
Others	5

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT2	Others	Unspecified		IC50	=	102000	nM	17958396
NPT2	Others	Unspecified		IC50	=	568000	nM	12852746
NPT2	Others	Unspecified		Ratio IC50	=	436		20014752
NPT2	Others	Unspecified		IC50	=	7310	nM	19943620
NPT2	Others	Unspecified		IC50	>	999000	nM	12773055
NPT324	Individual Protein	Cyclooxygenase-1	Ovis aries	IC50	=	123000	nM	23755850
NPT325	Individual Protein	Cyclooxygenase-2	Ovis aries	IC50	=	16800	nM	25871261

Showing 1 to 7 of 7 entries

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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 NPC109238 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	376
0.1-0.2	1404
0.2-0.3	2723
0.3-0.4	6993
0.4-0.5	6235
0.5-0.6	2943
0.6-0.7	5816
0.7-0.8	4203
0.8-0.85	164
0.85-0.9	15
0.9-0.95	16
0.95-1	1

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Similarity Score	Similarity Level	Natural Product ID
0.7988	Intermediate Similarity	NPC94155
0.7988	Intermediate Similarity	NPC14499
0.7989	Intermediate Similarity	NPC316539
0.7989	Intermediate Similarity	NPC184624
0.8	Intermediate Similarity	NPC475865

Showing 1 to 5 of 200 entries

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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 NPC109238 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	371
0.1-0.2	936
0.2-0.3	1607
0.3-0.4	2740
0.4-0.5	1988
0.5-0.6	1008
0.6-0.7	416
0.7-0.8	92
0.8-0.85	2
0.85-0.9	1
0.9-0.95	0
0.95-1	0

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.6608	Remote Similarity	NPD2897	Discontinued
0.6628	Remote Similarity	NPD7003	Approved
0.6628	Remote Similarity	NPD1878	Clinical (unspecified phase)
0.6629	Remote Similarity	NPD6273	Approved
0.6646	Remote Similarity	NPD4379	Clinical (unspecified phase)

Showing 1 to 5 of 200 entries

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Structure

NPC109238 OpenBabel07101719142D 23 26 0 0 0 0 0 0 0 0999 V2000 -0.3090 2.5691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9511 -1.6910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0878 1.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0878 1.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8171 1.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6831 0.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0878 -0.0570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5491 1.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6705 -0.3934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6831 1.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5878 0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9511 1.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5878 0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0878 -0.0570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8171 -0.1910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5878 0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9511 0.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5491 2.8090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8171 -1.1910 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5659 0.6011 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7569 -0.8002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 2 20 1 0 0 0 0 3 4 2 0 0 0 0 3 12 1 0 0 0 0 4 14 1 0 0 0 0 5 11 2 0 0 0 0 5 13 1 0 0 0 0 6 11 1 0 0 0 0 6 16 2 0 0 0 0 7 12 2 0 0 0 0 7 15 1 0 0 0 0 8 11 1 0 0 0 0 8 19 2 0 0 0 0 9 21 1 0 0 0 0 9 22 1 0 0 0 0 10 13 1 0 0 0 0 10 17 2 0 0 0 0 12 17 1 0 0 0 0 13 18 2 0 0 0 0 14 15 2 0 0 0 0 14 21 1 0 0 0 0 15 22 1 0 0 0 0 16 18 1 0 0 0 0 16 20 1 0 0 0 0 17 23 1 0 0 0 0 18 23 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	44470605
ChEMBL	CHEMBL571616
ZINC

Physicochemical Properties

Molecular Weight:	310.08
ALogP:	-0.059
MLogP:	2.89
XLogP:	3.142
# Rotatable Bonds:	5
Polar Surface Area:	57.9
# H-Bond Aceptor:	1
# H-Bond Donor:	0
# Rings:	4
# Heavy Atoms:	23

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