NPASS Natural Product

Natural Product: NPC473784

Natural Product ID:	NPC473784
Common Name:	7,8,8-Tribromo-6-Oxooct-7-En-3-Yl Acetate
IUPAC Name:	(7,8,8-tribromo-6-oxooct-7-en-3-yl) acetate
Synonyms:
Molecular Formula:	C10H13Br3O3
Standard InCHIKey:	ICHOPLKOJHEXIT-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C10H13Br3O3/c1-3-7(16-6(2)14)4-5-8(15)9(11)10(12)13/h7H,3-5H2,1-2H3
Canonical SMILES:	CCC(OC(=O)C)CCC(=O)C(=C(Br)Br)Br
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
NPO14524	Delisea pulchra	Species	Bonnemaisoniaceae	Eukaryota				PMID[16933872]

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Biological Activity

Activity Type	# Activity
IC50	3
Others	4

Activity Type	# Activity
Organism	3
Others	4

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT2	Others	Unspecified		Activity	=	31.7	%	PubChem BioAssay data set
NPT2	Others	Unspecified		IC50	=	2000	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		IC50	>=	200000	nM	24617951
NPT2	Others	Unspecified		IC50	=	2000	nM	23398362
NPT3085	Organism	Penicillium oxalicum	Penicillium oxalicum	IZ	=	8	mm	17107790
NPT3085	Organism	Penicillium oxalicum	Penicillium oxalicum	IZ	=	9	mm	22686608
NPT3085	Organism	Penicillium oxalicum	Penicillium oxalicum	IZ	=	6	mm	10.1021/np50041a029

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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 NPC473784 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	124
0.1-0.2	5098
0.2-0.3	14299
0.3-0.4	7781
0.4-0.5	3119
0.5-0.6	437
0.6-0.7	30
0.7-0.8	1
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	0

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Similarity Score	Similarity Level	Natural Product ID
0.56	Remote Similarity	NPC469643
0.56	Remote Similarity	NPC12904
0.56	Remote Similarity	NPC469641
0.5616	Remote Similarity	NPC42526
0.5625	Remote Similarity	NPC52264

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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 NPC473784 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	272
0.1-0.2	5106
0.2-0.3	2795
0.3-0.4	763
0.4-0.5	193
0.5-0.6	31
0.6-0.7	1
0.7-0.8	0
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	0

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.566	Remote Similarity	NPD9131	Discovery
0.5763	Remote Similarity	NPD5343	Approved
0.5763	Remote Similarity	NPD6125	Clinical (unspecified phase)
0.6071	Remote Similarity	NPD2699	Approved

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Structure

External Identifiers

PubChem CID	15674300
ChEMBL	CHEMBL451853
ZINC

Physicochemical Properties

Molecular Weight:	417.84
ALogP:	1.2337
MLogP:	1.9
XLogP:	3.709
# Rotatable Bonds:	12
Polar Surface Area:	43.37
# H-Bond Aceptor:	3
# H-Bond Donor:	0
# Rings:	0
# Heavy Atoms:	16

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