[4-[(5s,5ar,8ar,9r)-5-[[(2r,4ar,6r,7r,8r,8as)-7,8-dihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-8-oxo-5a,6,8a,9-tetrahydro-5h-[2]benzofuro[5,6-f][1,3]benzodioxol-9-yl]-2,6-dimethoxyphenyl] dihydrogen phosphate (CED0184965)

Record Information

Version

1.0

Creation Date

2026-08-22 09:05:17 UTC

Update Date

2026-08-22 09:05:17 UTC

SynCED ID

CED0184965

Secondary Accession Numbers

CHEM212453

Identification

Common Name

Class

Small Molecule

Description

[4-[(5s,5ar,8ar,9r)-5-[[(2r,4ar,6r,7r,8r,8as)-7,8-dihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-8-oxo-5a,6,8a,9-tetrahydro-5h-[2]benzofuro[5,6-f][1,3]benzodioxol-9-yl]-2,6-dimethoxyphenyl] dihydrogen phosphate belongs to the podophyllotoxins, a subclass of lignan lactones within the organic compounds. It has the formula C29H33O16P. With an average molecular weight of 668.50 g/mol, [4-[(5s,5ar,8ar,9r)-5-[[(2r,4ar,6r,7r,8r,8as)-7,8-dihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-8-oxo-5a,6,8a,9-tetrahydro-5h-[2]benzofuro[5,6-f][1,3]benzodioxol-9-yl]-2,6-dimethoxyphenyl] dihydrogen phosphate is a heavy molecule.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₂₉H₃₃O₁₆P

Average Molecular Mass

668.500 g/mol

Monoisotopic Mass

668.151 g/mol

CAS Registry Number

117091-64-2

IUPAC Name

Not Available

Traditional Name

Not Available

SMILES

Not Available

InChI Identifier

InChI=1S/C29H33O16P/c1-11-38-9-20-27(42-11)23(30)24(31)29(43-20)44-25-14-7-17-16(40-10-41-17)6-13(14)21(22-15(25)8-39-28(22)32)12-4-18(36-2)26(19(5-12)37-3)45-46(33,34)35/h4-7,11,15,20-25,27,29-31H,8-10H2,1-3H3,(H2,33,34,35)/t11-,15+,20-,21-,22+,23-,24-,25-,27-,29+/m1/s1

InChI Key

LIQODXNTTZAGID-OCBXBXKTSA-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
1015.0 Log mg/kg [570:1800]	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
CEDs000545	Food Preservation?Food preservation often involves the use of synthetic chemicals, such as preservatives, flavor enhancers, and color additives, to extend shelf life and enhance the sensory qualities of food products.	Food, food processing & cookware	PubChem
CEDs000561	Perfumes Within Detergents And Soaps?Perfumes within detergents and soaps are synthetic fragrance compounds added to enhance the sensory experience of cleaning products.	Household cleaning & consumer products	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
CEDs000606	Plant Growth Regulators?Plant Growth Regulators (PGRs) are synthetic chemicals designed to influence the growth and development of plants.	Agriculture & land management	PubChem
CEDs000611	Anti Perspirants Or Body Deoderants?Antiperspirants and body deodorants commonly contain synthetic chemicals such as aluminum compounds, parabens, and synthetic fragrances.	Personal care & cosmetics	PubChem
CEDs000615	Eye Makeup Products?Eye makeup products, including mascaras, eyeliners, and eyeshadows, often contain a variety of synthetic chemicals such as pigments, preservatives, and film-forming agents.	Personal care & cosmetics	PubChem
CEDs000642	Footwear?Footwear production often involves the use of various synthetic chemicals, such as adhesives, dyes, and treatments, which can contribute to environmental contamination.	Textiles, leather & furnishings	PubChem
CEDs000685	Ceramics?Ceramics can be a source of synthetic chemical contamination through various additives and processing agents used in their production.	Building & Construction	PubChem
CEDs000696	Nanotechnology?Nanotechnology involves the manipulation of materials at the molecular or atomic level, typically within the range of 1 to 100 nanometers.	Industrial manufacturing & chemical processing	PubChem
CEDs000739	Inks?Inks are complex mixtures composed of pigments or dyes, solvents, resins, and additives used primarily for printing and writing applications.	Paper, pulp & fiber products	PubChem
CEDs000740	Paper?Paper production involves the processing of wood fibers and the use of various chemicals, which can lead to synthetic chemical contamination.	Paper, pulp & fiber products	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	Regulatory protein E2	P03118	Human papillomavirus type 1a	Predicted (SEA)	Prediction Confidence Score 0.519 Applicability Domain 0.519 Statistical Significance 2.00e-05 Supporting Reference Compounds 1 E-value 0.155698
Click to view 3D structure	DNA topoisomerase 2-alpha	P11388	Humans	Predicted (SEA)	Prediction Confidence Score 0.304 Applicability Domain 0.827 Statistical Significance 2.60e-04 Supporting Reference Compounds 27 E-value 2.02408
Click to view 3D structure	Solute carrier organic anion transporter family member 1B3	Q9NPD5	Humans	Predicted (SEA)	Prediction Confidence Score 0.301 Applicability Domain 0.827 Statistical Significance 0.002 Supporting Reference Compounds 51 E-value 15.492
Click to view 3D structure	Nuclear receptor coactivator 3	Q9Y6Q9	Humans	Predicted (SEA)	Prediction Confidence Score 0.274 Applicability Domain 0.827 Statistical Significance 0.0016 Supporting Reference Compounds 41 E-value 12.7673
Click to view 3D structure	Caspase-3	P42574	Humans	Predicted (SEA)	Prediction Confidence Score 0.273 Applicability Domain 0.827 Statistical Significance 0.0269 Supporting Reference Compounds 125 E-value 209.648
Click to view 3D structure	Polyunsaturated fatty acid lipoxygenase ALOX15	P12530	Oryctolagus cuniculus	Predicted (SEA)	Prediction Confidence Score 0.263 Applicability Domain 0.827 Statistical Significance 0.0043 Supporting Reference Compounds 47 E-value 33.1638
Click to view 3D structure	DNA topoisomerase 2-beta	Q02880	Humans	Predicted (SEA)	Prediction Confidence Score 0.263 Applicability Domain 0.827 Statistical Significance 2.00e-05 Supporting Reference Compounds 13 E-value 0.155698
Click to view 3D structure	Cytochrome P450 2C9	P11712	Humans	Predicted (SEA)	Prediction Confidence Score 0.253 Applicability Domain 0.519 Statistical Significance 0.4804 Supporting Reference Compounds 1245 E-value 3740.27
Click to view 3D structure	Prostaglandin G/H synthase 1	P05979	Ovis aries	Predicted (SEA)	Prediction Confidence Score 0.252 Applicability Domain 0.519 Statistical Significance 0.0387 Supporting Reference Compounds 106 E-value 301.432
Click to view 3D structure	Nuclear receptor coactivator 1	Q15788	Humans	Predicted (SEA)	Prediction Confidence Score 0.251 Applicability Domain 0.827 Statistical Significance 0.0016 Supporting Reference Compounds 22 E-value 12.1445
Click to view 3D structure	Cytochrome P450 2C19	P33261	Humans	Predicted (SEA)	Prediction Confidence Score 0.248 Applicability Domain 0.519 Statistical Significance 0.3851 Supporting Reference Compounds 825 E-value 2998.28
Click to view 3D structure	Cytochrome P450 3A4	P08684	Humans	Predicted (SEA)	Prediction Confidence Score 0.241 Applicability Domain 0.519 Statistical Significance 0.658 Supporting Reference Compounds 1538 E-value 5122.87
Click to view 3D structure	Prostaglandin G/H synthase 2	Q05769	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.239 Applicability Domain 0.519 Statistical Significance 0.0196 Supporting Reference Compounds 43 E-value 152.896
Click to view 3D structure	D(1A) dopamine receptor	P21728	Humans	Predicted (SEA)	Prediction Confidence Score 0.232 Applicability Domain 0.24 Low confidence Statistical Significance 0.2583 Supporting Reference Compounds 425 E-value 2010.85
Click to view 3D structure	Tubulin beta chain	Q6B856	Bos taurus	Predicted (SEA)	Prediction Confidence Score 0.231 Applicability Domain 0.519 Statistical Significance 0.006 Supporting Reference Compounds 12 E-value 46.7874
Click to view 3D structure	Tubulin alpha chain	P02550	Sus scrofa	Predicted (SEA)	Prediction Confidence Score 0.23 Applicability Domain 0.519 Statistical Significance 0.0022 Supporting Reference Compounds 9 E-value 16.8933
Click to view 3D structure	Glucocorticoid receptor	P04150	Humans	Predicted (SEA)	Prediction Confidence Score 0.228 Applicability Domain 0.519 Statistical Significance 0.0537 Supporting Reference Compounds 154 E-value 418.05
Click to view 3D structure	D(2) dopamine receptor	P14416	Humans	Predicted (SEA)	Prediction Confidence Score 0.224 Applicability Domain 0.24 Low confidence Statistical Significance 0.5678 Supporting Reference Compounds 1103 E-value 4420.59
Click to view 3D structure	Endothelin receptor type B	P48302	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.222 Applicability Domain 0.233 Low confidence Statistical Significance 0.0045 Supporting Reference Compounds 2 E-value 35.11
Click to view 3D structure	Nuclear receptor subfamily 0 group B member 1	P51843	Humans	Predicted (SEA)	Prediction Confidence Score 0.22 Applicability Domain 0.519 Statistical Significance 0.0037 Supporting Reference Compounds 17 E-value 29.1156
Click to view 3D structure	5-hydroxytryptamine receptor 2B	P41595	Humans	Predicted (SEA)	Prediction Confidence Score 0.22 Applicability Domain 0.238 Low confidence Statistical Significance 0.5694 Supporting Reference Compounds 686 E-value 4433.05
Click to view 3D structure	Tissue factor	P13726	Humans	Predicted (SEA)	Prediction Confidence Score 0.216 Applicability Domain 0.24 Low confidence Statistical Significance 0.0322 Supporting Reference Compounds 29 E-value 250.752
Click to view 3D structure	Alpha-2B adrenergic receptor	P18089	Humans	Predicted (SEA)	Prediction Confidence Score 0.214 Applicability Domain 0.238 Low confidence Statistical Significance 0.4048 Supporting Reference Compounds 340 E-value 3151.03
Click to view 3D structure	Alpha-2C adrenergic receptor	P18825	Humans	Predicted (SEA)	Prediction Confidence Score 0.214 Applicability Domain 0.238 Low confidence Statistical Significance 0.4047 Supporting Reference Compounds 386 E-value 3150.87
Click to view 3D structure	5-hydroxytryptamine receptor 1B	P28222	Humans	Predicted (SEA)	Prediction Confidence Score 0.212 Applicability Domain 0.238 Low confidence Statistical Significance 0.47 Supporting Reference Compounds 337 E-value 3658.76