NPASS Natural Product

Natural Product: NPC301943

Natural Product ID:	NPC301943
Common Name:	Homomelodienone
IUPAC Name:	[(2E,5E)-7-ethoxy-4,7-dioxohepta-2,5-dienyl] benzoate
Synonyms:	Homomelodienone
Molecular Formula:	C16H16O5
Standard InCHIKey:	FCTFULMZKQYRQV-GOKBKIRCSA-N
Standard InCHI:	InChI=1S/C16H16O5/c1-2-20-15(18)11-10-14(17)9-6-12-21-16(19)13-7-4-3-5-8-13/h3-11H,2,12H2,1H3/b9-6+,11-10+
Canonical SMILES:	CCOC(=O)/C=C/C(=O)/C=C/COC(=O)c1ccccc1
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
NPO6499	Melodorum fruticosum	Species	Annonaceae	Eukaryota				PMID[1919592]

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Biological Activity

Activity Type	# Activity
ED50	3

Activity Type	# Activity
Cell Line	3

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT139	Cell Line	HT-29	Homo sapiens	ED50	=	37.88	ug/ml	619148
NPT81	Cell Line	A549	Homo sapiens	ED50	=	36.91	ug/ml	DrugMatrix in vitro pharmacology data
NPT83	Cell Line	MCF7	Homo sapiens	ED50	=	25.61	ug/ml	DrugMatrix in vitro pharmacology data

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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 NPC301943 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	153
0.1-0.2	835
0.2-0.3	1883
0.3-0.4	5160
0.4-0.5	8363
0.5-0.6	8425
0.6-0.7	5228
0.7-0.8	742
0.8-0.85	45
0.85-0.9	32
0.9-0.95	20
0.95-1	3

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Similarity Score	Similarity Level	Natural Product ID
0.7661	Intermediate Similarity	NPC477360
0.7661	Intermediate Similarity	NPC470977
0.7661	Intermediate Similarity	NPC15083
0.7667	Intermediate Similarity	NPC184219
0.767	Intermediate Similarity	NPC23453

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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 NPC301943 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	152
0.1-0.2	764
0.2-0.3	1150
0.3-0.4	2451
0.4-0.5	2628
0.5-0.6	1411
0.6-0.7	493
0.7-0.8	102
0.8-0.85	6
0.85-0.9	2
0.9-0.95	2
0.95-1	0

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.6748	Remote Similarity	NPD4105	Approved
0.6748	Remote Similarity	NPD4102	Approved
0.675	Remote Similarity	NPD1246	Approved
0.6752	Remote Similarity	NPD1756	Approved
0.6752	Remote Similarity	NPD3646	Clinical (unspecified phase)

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Structure

NPC301943 OpenBabel07101718312D 21 21 0 0 0 0 0 0 0 0999 V2000 -6.9282 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -5.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -6.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 -4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 20 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 4 7 1 0 0 0 0 5 8 2 0 0 0 0 6 9 2 0 0 0 0 6 12 1 0 0 0 0 7 13 2 0 0 0 0 8 13 1 0 0 0 0 9 14 1 0 0 0 0 10 11 2 0 0 0 0 10 14 1 0 0 0 0 11 15 1 0 0 0 0 12 21 1 0 0 0 0 13 16 1 0 0 0 0 14 17 2 0 0 0 0 15 18 2 0 0 0 0 15 20 1 0 0 0 0 16 19 2 0 0 0 0 16 21 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	6439393
ChEMBL	CHEMBL465646
ZINC

Physicochemical Properties

Molecular Weight:	288.10
ALogP:	0.5338
MLogP:	2.67
XLogP:	3.604
# Rotatable Bonds:	10
Polar Surface Area:	69.67
# H-Bond Aceptor:	5
# H-Bond Donor:	0
# Rings:	1
# Heavy Atoms:	21

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