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Phyllostin

Table of Contents

Details
Physical and Chemical Properties
Synonyms
2D Structure
3D Structure
ADMET Properties
Targets (proven and/or predicted)
Plants that contains it
Cross-Links

Details

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Internal ID bfd467e2-4ec8-4f2c-b368-ed055af0621b
Taxonomy Organoheterocyclic compounds > Dioxanes > 1,4-dioxanes
IUPAC Name methyl (2R,4aS,5R,8aS)-5-hydroxy-2-methyl-3-oxo-4a,5,8,8a-tetrahydro-1,4-benzodioxine-7-carboxylate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C11H14O6/c1-5-10(13)17-9-7(12)3-6(11(14)15-2)4-8(9)16-5/h3,5,7-9,12H,4H2,1-2H3/t5-,7-,8+,9+/m1/s1
InChI Key YRHWCZIEBATYGC-ZLNHGNLKSA-N
Popularity 5 references in papers

Physical and Chemical Properties

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Molecular Formula C11H14O6
Molecular Weight 242.22 g/mol
Exact Mass 242.07903816 g/mol
Topological Polar Surface Area (TPSA) 82.10 Ų
XlogP -0.10
Atomic LogP (AlogP) -0.45
H-Bond Acceptor 6
H-Bond Donor 1
Rotatable Bonds 1

Synonyms

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CHEMBL2228027
methyl (2R,4aS,5R,8aS)-5-hydroxy-2-methyl-3-oxo-4a,5,8,8a-tetrahydro-1,4-benzodioxine-7-carboxylate

2D Structure

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2D Structure of Phyllostin

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9065 90.65%
Caco-2 - 0.7273 72.73%
Blood Brain Barrier - 0.6000 60.00%
Human oral bioavailability + 0.5714 57.14%
Subcellular localzation Mitochondria 0.7286 72.86%
OATP2B1 inhibitior - 0.8595 85.95%
OATP1B1 inhibitior + 0.8744 87.44%
OATP1B3 inhibitior + 0.9504 95.04%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 1.0000 100.00%
BSEP inhibitior - 0.9532 95.32%
P-glycoprotein inhibitior - 0.9375 93.75%
P-glycoprotein substrate - 0.8373 83.73%
CYP3A4 substrate + 0.5567 55.67%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8911 89.11%
CYP3A4 inhibition - 0.6962 69.62%
CYP2C9 inhibition - 0.8816 88.16%
CYP2C19 inhibition - 0.8537 85.37%
CYP2D6 inhibition - 0.8896 88.96%
CYP1A2 inhibition - 0.8786 87.86%
CYP2C8 inhibition - 0.8932 89.32%
CYP inhibitory promiscuity - 0.7717 77.17%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Danger 0.4915 49.15%
Eye corrosion - 0.9769 97.69%
Eye irritation - 0.6828 68.28%
Skin irritation - 0.6545 65.45%
Skin corrosion - 0.9405 94.05%
Ames mutagenesis - 0.7154 71.54%
Human Ether-a-go-go-Related Gene inhibition - 0.6568 65.68%
Micronuclear + 0.6400 64.00%
Hepatotoxicity + 0.7368 73.68%
skin sensitisation - 0.8227 82.27%
Respiratory toxicity - 0.5111 51.11%
Reproductive toxicity + 0.8222 82.22%
Mitochondrial toxicity + 0.7375 73.75%
Nephrotoxicity + 0.7143 71.43%
Acute Oral Toxicity (c) III 0.3584 35.84%
Estrogen receptor binding - 0.7554 75.54%
Androgen receptor binding - 0.7609 76.09%
Thyroid receptor binding - 0.7801 78.01%
Glucocorticoid receptor binding - 0.7985 79.85%
Aromatase binding - 0.8705 87.05%
PPAR gamma - 0.7277 72.77%
Honey bee toxicity - 0.8596 85.96%
Biodegradation - 0.6750 67.50%
Crustacea aquatic toxicity - 0.6811 68.11%
Fish aquatic toxicity + 0.6724 67.24%

Targets

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Proven Targets:

CHEMBL ID UniProt ID Name Min activity Assay type Source
No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID UniProt ID Name Probability Model accuracy
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.21% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 92.74% 96.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 91.97% 85.14%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 85.44% 94.45%
CHEMBL4040 P28482 MAP kinase ERK2 83.54% 83.82%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 81.82% 99.23%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.
There are no matching plants.

Cross-Links

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PubChem 24787304
LOTUS LTS0211209
wikiData Q77500098