(1s,4ar,6ar,7r)-1-(chloromethyl)-1-hydroxy-7,8-dimethyl-2-oxo-4,4a,6a,7-tetrahydropentaleno[1,6a-c]pyran-5-carboxylic acid (CED0117049)

Record Information

Version

1.0

Creation Date

2026-08-19 10:33:32 UTC

Update Date

2026-08-19 10:33:32 UTC

SynCED ID

CED0117049

Secondary Accession Numbers

CHEM184405

Identification

Common Name

(1s,4ar,6ar,7r)-1-(chloromethyl)-1-hydroxy-7,8-dimethyl-2-oxo-4,4a,6a,7-tetrahydropentaleno[1,6a-c]pyran-5-carboxylic acid

Class

Small Molecule

Description

(1s,4ar,6ar,7r)-1-(chloromethyl)-1-hydroxy-7,8-dimethyl-2-oxo-4,4a,6a,7-tetrahydropentaleno[1,6a-c]pyran-5-carboxylic acid belongs to the terpene lactones, a subclass of prenol lipids within the organic compounds. This lipid-like molecule has the formula C15H17ClO5 and an average molecular weight of 312.74 g/mol.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₁₅H₁₇ClO₅

Average Molecular Mass

312.740 g/mol

Monoisotopic Mass

312.076 g/mol

CAS Registry Number

Not Available

IUPAC Name

Not Available

Traditional Name

Not Available

SMILES

Not Available

InChI Identifier

InChI=1S/C15H17ClO5/c1-7-4-14-10(8(7)2)3-9(12(17)18)11(14)5-21-13(19)15(14,20)6-16/h3-4,8,10-11,20H,5-6H2,1-2H3,(H,17,18)/t8-,10+,11-,14?,15+/m0/s1

InChI Key

JIBVJJZCSYJNBC-MERSJFMSSA-N

Chemical Taxonomy

Classification

Not classified

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Organoleptic Effects

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Not Available

Spectra

Not Available

Toxicity Profile

Toxicity Values

Toxicity Value	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Toxicity Rating	Reference
482.0 Log mg/kg [270:860]	Rat	LD50	oral	predicted	Not Available	Not Available

Toxicity / Toxin Class

Not Available

Mechanism of Toxicity

Not Available

Carcinogenicity (IARC Classification)

Not Available

Minimum Risk Level

Not Available

Symptoms

Not Available

Treatment

Not Available

Health Effects

Health Effect	Relationship	Direction	Description	Reference

Exposure Sources

Source ID	Source	Sector	Reference
CEDs000010	Insecticides?Insecticides are synthetic chemicals designed to control or eliminate insect pests that threaten crops and other agricultural products.	Agriculture & land management	PubChem
CEDs000596	Acaricides?Acaricides are synthetic chemicals specifically designed to target and control mite populations that can damage crops and plants.	Agriculture & land management	PubChem
CEDs000600	Herbicides And Algicides?Herbicides and algicides are synthetic chemicals primarily used to control unwanted plants and algae in various environments.	Agriculture & land management	PubChem
CEDs000602	Molluscicides?Molluscicides are synthetic chemicals specifically designed to control and eliminate mollusks, such as snails and slugs, which can be detrimental to crops and agricultural productivity.	Agriculture & land management	PubChem
CEDs000603	Nematocides?Nematocides are synthetic chemicals specifically designed to control nematodes, which are microscopic roundworms that can cause significant damage to crops and plants.	Agriculture & land management	PubChem

Pathways

0 pathwaysPathway Source: PathBank

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets

Structure	Protein	UniProt ID	Organism	Relationship	Details
Click to view 3D structure	Fumarate reductase	F1KRD8	Ascaris suum	Predicted (SEA)	Prediction Confidence Score 0.22 Applicability Domain 0.22 Low confidence Statistical Significance 4.00e-05 Supporting Reference Compounds 1 E-value 0.311397
Click to view 3D structure	Transcriptional activator protein LuxR	P35327	Vibrio fischeri (strain ATCC 700601 / ES114)	Predicted (SEA)	Prediction Confidence Score 0.205 Applicability Domain 0.209 Low confidence Statistical Significance 0.0104 Supporting Reference Compounds 6 E-value 80.9632
Click to view 3D structure	Transcriptional activator protein TraR	P33905	Agrobacterium tumefaciens	Predicted (SEA)	Prediction Confidence Score 0.204 Applicability Domain 0.214 Low confidence Statistical Significance 0.0084 Supporting Reference Compounds 8 E-value 65.1598
Click to view 3D structure	Transcriptional activator protein LuxR	P12746	Aliivibrio fischeri	Predicted (SEA)	Prediction Confidence Score 0.204 Applicability Domain 0.209 Low confidence Statistical Significance 0.0135 Supporting Reference Compounds 9 E-value 104.941
Click to view 3D structure	Transcriptional activator protein LasR	P25084	Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG 12228)	Predicted (SEA)	Prediction Confidence Score 0.195 Applicability Domain 0.209 Low confidence Statistical Significance 0.0119 Supporting Reference Compounds 12 E-value 93.0298
Click to view 3D structure	HTH-type quorum-sensing regulator RhlR	P54292	Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)	Predicted (SEA)	Prediction Confidence Score 0.191 Applicability Domain 0.191 Low confidence Statistical Significance 0.0071 Supporting Reference Compounds 1 E-value 55.6622
Click to view 3D structure	CviR transcriptional regulator	D3W065	Chromobacterium violaceum	Predicted (SEA)	Prediction Confidence Score 0.189 Applicability Domain 0.189 Low confidence Statistical Significance 0.048 Supporting Reference Compounds 1 E-value 374.066
Click to view 3D structure	Transcription factor HES-1	P35428	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.181 Applicability Domain 0.181 Low confidence Statistical Significance 7.10e-04 Supporting Reference Compounds 1 E-value 5.52729
Click to view 3D structure	Folliculin-interacting protein 1	Q8TF40	Humans	Predicted (SEA)	Prediction Confidence Score 0.178 Applicability Domain 0.178 Low confidence Statistical Significance 0.0086 Supporting Reference Compounds 1 E-value 66.8725
Click to view 3D structure	Proto-oncogene vav	P15498	Humans	Predicted (SEA)	Prediction Confidence Score 0.178 Applicability Domain 0.178 Low confidence Statistical Significance 5.70e-04 Supporting Reference Compounds 1 E-value 4.43741
Click to view 3D structure	PhzR	Q9RMS5	Pseudomonas aeruginosa	Predicted (SEA)	Prediction Confidence Score 0.177 Applicability Domain 0.203 Low confidence Statistical Significance 0.02 Supporting Reference Compounds 5 E-value 155.621
Click to view 3D structure	Prostaglandin reductase 1	P97584	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.176 Applicability Domain 0.176 Low confidence Statistical Significance 5.40e-04 Supporting Reference Compounds 1 E-value 4.20386
Click to view 3D structure	G-protein coupled receptor 55	Q9Y2T6	Humans	Predicted (SEA)	Prediction Confidence Score 0.176 Applicability Domain 0.195 Low confidence Statistical Significance 0.6867 Supporting Reference Compounds 125 E-value 5346.06
Click to view 3D structure	Protein RecA	P9WHJ3	Mycobacterium tuberculosis	Predicted (SEA)	Prediction Confidence Score 0.176 Applicability Domain 0.195 Low confidence Statistical Significance 0.7925 Supporting Reference Compounds 296 E-value 6169.55
Click to view 3D structure	Protein kinase C delta type	Q05655	Humans	Predicted (SEA)	Prediction Confidence Score 0.175 Applicability Domain 0.195 Low confidence Statistical Significance 0.9486 Supporting Reference Compounds 681 E-value 7385.01
Click to view 3D structure	Kappa-type opioid receptor	P41145	Humans	Predicted (SEA)	Prediction Confidence Score 0.174 Applicability Domain 0.195 Low confidence Statistical Significance 0.9404 Supporting Reference Compounds 532 E-value 7320.86
Click to view 3D structure	Protein kinase C gamma type	P05129	Humans	Predicted (SEA)	Prediction Confidence Score 0.174 Applicability Domain 0.193 Low confidence Statistical Significance 0.94 Supporting Reference Compounds 552 E-value 7317.9
Click to view 3D structure	G-protein coupled receptor 35	Q9HC97	Humans	Predicted (SEA)	Prediction Confidence Score 0.172 Applicability Domain 0.195 Low confidence Statistical Significance 0.762 Supporting Reference Compounds 115 E-value 5932.19
Click to view 3D structure	DNA topoisomerase 1	P11387	Humans	Predicted (SEA)	Prediction Confidence Score 0.172 Applicability Domain 0.182 Low confidence Statistical Significance 0.1624 Supporting Reference Compounds 25 E-value 1264.12
Click to view 3D structure	Leukotriene A-4 hydrolase	P09960	Humans	Predicted (SEA)	Prediction Confidence Score 0.171 Applicability Domain 0.187 Low confidence Statistical Significance 0.5198 Supporting Reference Compounds 51 E-value 4046.84
Click to view 3D structure	Leukotriene B4 receptor 1	O88855	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.171 Applicability Domain 0.171 Low confidence Statistical Significance 0.0608 Supporting Reference Compounds 1 E-value 473.012
Click to view 3D structure	Tyrosyl-DNA phosphodiesterase 2	O95551	Humans	Predicted (SEA)	Prediction Confidence Score 0.17 Applicability Domain 0.191 Low confidence Statistical Significance 0.3682 Supporting Reference Compounds 60 E-value 2866.72
Click to view 3D structure	Neuraminidase	P03468	Influenza A virus (A/Puerto Rico/8/1934(H1N1))	Predicted (SEA)	Prediction Confidence Score 0.169 Applicability Domain 0.181 Low confidence Statistical Significance 0.1846 Supporting Reference Compounds 34 E-value 1437.33
Click to view 3D structure	Photoreceptor-specific nuclear receptor	Q9Y5X4	Humans	Predicted (SEA)	Prediction Confidence Score 0.169 Applicability Domain 0.193 Low confidence Statistical Significance 0.701 Supporting Reference Compounds 90 E-value 5456.92
Click to view 3D structure	Penicillin-binding protein 2x	P14677	Streptococcus pneumoniae serotype 4 (strain ATCC BAA-334 / TIGR4)	Predicted (SEA)	Prediction Confidence Score 0.169 Applicability Domain 0.169 Low confidence Statistical Significance 0.0855 Supporting Reference Compounds 1 E-value 666.0