NPASS Natural Product

Natural Product: NPC1744

Natural Product ID:	NPC1744
Common Name:	Spongiadioxin B Methyl Ether
IUPAC Name:	2,3,6,8-tetrabromo-1-methoxydibenzo-p-dioxin
Synonyms:	spongiadioxin B methyl ether
Molecular Formula:	C13H6Br4O3
Standard InCHIKey:	FZOJJZFOXVOHDE-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C13H6Br4O3/c1-18-13-10(17)6(15)4-9-12(13)20-8-3-5(14)2-7(16)11(8)19-9/h2-4H,1H3
Canonical SMILES:	COc1c2Oc3cc(Br)cc(c3Oc2cc(c1Br)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
NPO24471	Dysidea dendyi	Species	Dysideidae	Eukaryota				PMID[12193037]

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Biological Activity

Activity Type	# Activity
IC50	1

Activity Type	# Activity
Others	1

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT2	Others	Unspecified		IC50	=	94000	nM	9584409

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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 NPC1744 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	535
0.1-0.2	3341
0.2-0.3	11321
0.3-0.4	2996
0.4-0.5	5584
0.5-0.6	6279
0.6-0.7	789
0.7-0.8	4
0.8-0.85	28
0.85-0.9	5
0.9-0.95	5
0.95-1	2

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Similarity Score	Similarity Level	Natural Product ID
0.64	Remote Similarity	NPC173660
0.64	Remote Similarity	NPC474639
0.64	Remote Similarity	NPC78047
0.64	Remote Similarity	NPC306441
0.64	Remote Similarity	NPC162659

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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 NPC1744 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	522
0.1-0.2	1269
0.2-0.3	3397
0.3-0.4	2279
0.4-0.5	1237
0.5-0.6	430
0.6-0.7	27
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
0.5605	Remote Similarity	NPD6111	Discontinued
0.5605	Remote Similarity	NPD2200	Suspended
0.5617	Remote Similarity	NPD7124	Phase 2
0.5621	Remote Similarity	NPD3817	Phase 2
0.5625	Remote Similarity	NPD1652	Phase 2

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Structure

External Identifiers

PubChem CID	10506380
ChEMBL	CHEMBL484049
ZINC

Physicochemical Properties

Molecular Weight:	525.71
ALogP:	3.1952
MLogP:	2.12
XLogP:	5.068
# Rotatable Bonds:	6
Polar Surface Area:	27.69
# H-Bond Aceptor:	0
# H-Bond Donor:	0
# Rings:	3
# Heavy Atoms:	20

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