NPASS Natural Product

Natural Product: NPC171978

Natural Product ID:	NPC171978
Common Name:	(4Z,7E)-4,7-Decadienyl Sulfate
IUPAC Name:	[(4Z,7E)-deca-4,7-dienyl] hydrogen sulfate
Synonyms:	(4Z,7E)-4,7-Decadienyl Sulfate
Molecular Formula:	C10H18O4S
Standard InCHIKey:	IUFFPMSLKYCSDC-FDTUMDBZSA-N
Standard InCHI:	InChI=1S/C10H18O4S/c1-2-3-4-5-6-7-8-9-10-14-15(11,12)13/h3-4,6-7H,2,5,8-10H2,1H3,(H,11,12,13)/b4-3+,7-6-
Canonical SMILES:	CC/C=C/C/C=CCCCOS(=O)(=O)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
NPO21633	Halocynthia roretzi	Species	Pyuridae	Eukaryota				PMID[7853012]

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Biological Activity

Activity Type	# Activity
Others	2

Activity Type	# Activity
Organism	2

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT1845	Organism	Vibrio alginolyticus	Vibrio alginolyticus	IZ	=	12	mm	22204741
NPT5959	Organism	Umbelopsis ramanniana	Umbelopsis ramanniana	IZ	=	10	mm	22204741

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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 NPC171978 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	42
0.1-0.2	7630
0.2-0.3	15637
0.3-0.4	6001
0.4-0.5	1124
0.5-0.6	414
0.6-0.7	36
0.7-0.8	2
0.8-0.85	0
0.85-0.9	1
0.9-0.95	1
0.95-1	1

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Similarity Score	Similarity Level	Natural Product ID
0.56	Remote Similarity	NPC47946
0.56	Remote Similarity	NPC474362
0.56	Remote Similarity	NPC474202
0.56	Remote Similarity	NPC26600
0.56	Remote Similarity	NPC239754

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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 NPC171978 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	65
0.1-0.2	4904
0.2-0.3	3590
0.3-0.4	491
0.4-0.5	82
0.5-0.6	24
0.6-0.7	5
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
0.56	Remote Similarity	NPD3174	Discontinued
0.5769	Remote Similarity	NPD2268	Discontinued
0.5918	Remote Similarity	NPD39	Approved
0.5918	Remote Similarity	NPD4222	Approved
0.6	Remote Similarity	NPD5343	Approved

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Structure

External Identifiers

PubChem CID	10331598
ChEMBL	CHEMBL460438
ZINC

Physicochemical Properties

Molecular Weight:	234.09
ALogP:	0.2314
MLogP:	2.01
XLogP:	2.125
# Rotatable Bonds:	10
Polar Surface Area:	71.98
# H-Bond Aceptor:	4
# H-Bond Donor:	1
# Rings:	0
# Heavy Atoms:	15

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