NPASS Natural Product

Natural Product: NPC195109

Natural Product ID:	NPC195109
Common Name:	(3Z,6Z)-3,6,9-Decatrienyl Sulfate
IUPAC Name:	[(3Z,6Z)-deca-3,6,9-trienyl] hydrogen sulfate
Synonyms:	(3Z,6Z)-3,6,9-Decatrienyl Sulfate
Molecular Formula:	C10H16O4S
Standard InCHIKey:	QIMWCSPXMQZZSR-UTOQUPLUSA-N
Standard InCHI:	InChI=1S/C10H16O4S/c1-2-3-4-5-6-7-8-9-10-14-15(11,12)13/h2,4-5,7-8H,1,3,6,9-10H2,(H,11,12,13)/b5-4-,8-7-
Canonical SMILES:	C=CC/C=CC/C=CCCOS(=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	20363636
NPT5959	Organism	Umbelopsis ramanniana	Umbelopsis ramanniana	IZ	=	10	mm	18452334

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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 NPC195109 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	51
0.1-0.2	10902
0.2-0.3	14676
0.3-0.4	4243
0.4-0.5	801
0.5-0.6	200
0.6-0.7	13
0.7-0.8	0
0.8-0.85	1
0.85-0.9	2
0.9-0.95	0
0.95-1	0

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Similarity Score	Similarity Level	Natural Product ID
0.56	Remote Similarity	NPC318549
0.5625	Remote Similarity	NPC101616
0.5625	Remote Similarity	NPC138935
0.5625	Remote Similarity	NPC108195
0.5652	Remote Similarity	NPC33489

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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 NPC195109 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	73
0.1-0.2	5638
0.2-0.3	3088
0.3-0.4	303
0.4-0.5	49
0.5-0.6	10
0.6-0.7	0
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
0.5625	Remote Similarity	NPD6096	Approved
0.5625	Remote Similarity	NPD6097	Approved

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Structure

External Identifiers

PubChem CID	10399046
ChEMBL	CHEMBL460439
ZINC

Physicochemical Properties

Molecular Weight:	232.08
ALogP:	0.9824
MLogP:	2.01
XLogP:	1.948
# Rotatable Bonds:	9
Polar Surface Area:	71.98
# H-Bond Aceptor:	4
# H-Bond Donor:	1
# Rings:	0
# Heavy Atoms:	15

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