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Chaetophenol G

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 87ac3842-4a71-449e-a9db-dfb6d369fe2a
Taxonomy Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Hydroxybenzoic acid derivatives
IUPAC Name (3S)-5,7-dihydroxy-3-[(2R,4R)-4-hydroxy-2-methyl-5-oxooxolan-2-yl]-6-methyl-4-(3-methylbut-2-enyl)-3H-2-benzofuran-1-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C19H22O7/c1-8(2)5-6-10-12-13(15(22)9(3)14(10)21)18(24)25-16(12)19(4)7-11(20)17(23)26-19/h5,11,16,20-22H,6-7H2,1-4H3/t11-,16+,19-/m1/s1
InChI Key YZBQWOKLCWGSMK-XNPNBVRTSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C19H22O7
Molecular Weight 362.40 g/mol
Exact Mass 362.13655304 g/mol
Topological Polar Surface Area (TPSA) 113.00 Ų
XlogP 3.20
Atomic LogP (AlogP) 2.19
H-Bond Acceptor 7
H-Bond Donor 3
Rotatable Bonds 3

Synonyms

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(3S)-5,7-dihydroxy-3-((2R,4R)-4-hydroxy-2-methyl-5-oxooxolan-2-yl)-6-methyl-4-(3-methylbut-2-enyl)-3H-2-benzofuran-1-one
(3S)-5,7-dihydroxy-3-[(2R,4R)-4-hydroxy-2-methyl-5-oxooxolan-2-yl]-6-methyl-4-(3-methylbut-2-enyl)-3H-2-benzofuran-1-one
RefChem:124950
CHEBI:209377
(3S)-5,7-dihydroxy-3-[(2R,4R)-4-hydroxy-2-methyl-5-oxooxolan-2-yl]-6-methyl-4-(3-methylbut-2-enyl)-3H-2-benzouran-1-one

2D Structure

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2D Structure of Chaetophenol G

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9905 99.05%
Caco-2 + 0.5193 51.93%
Blood Brain Barrier + 0.6000 60.00%
Human oral bioavailability - 0.5000 50.00%
Subcellular localzation Mitochondria 0.5488 54.88%
OATP2B1 inhibitior - 0.7200 72.00%
OATP1B1 inhibitior + 0.7229 72.29%
OATP1B3 inhibitior + 0.8388 83.88%
MATE1 inhibitior - 0.8400 84.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior - 0.5000 50.00%
P-glycoprotein inhibitior - 0.7217 72.17%
P-glycoprotein substrate - 0.7060 70.60%
CYP3A4 substrate + 0.6140 61.40%
CYP2C9 substrate - 0.5916 59.16%
CYP2D6 substrate - 0.8579 85.79%
CYP3A4 inhibition - 0.6126 61.26%
CYP2C9 inhibition - 0.5376 53.76%
CYP2C19 inhibition - 0.7717 77.17%
CYP2D6 inhibition - 0.9256 92.56%
CYP1A2 inhibition - 0.7334 73.34%
CYP2C8 inhibition - 0.7583 75.83%
CYP inhibitory promiscuity - 0.7103 71.03%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.4494 44.94%
Eye corrosion - 0.9886 98.86%
Eye irritation - 0.6788 67.88%
Skin irritation - 0.6651 66.51%
Skin corrosion - 0.8954 89.54%
Ames mutagenesis - 0.5200 52.00%
Human Ether-a-go-go-Related Gene inhibition - 0.6569 65.69%
Micronuclear - 0.6200 62.00%
Hepatotoxicity + 0.5045 50.45%
skin sensitisation - 0.6886 68.86%
Respiratory toxicity + 0.6889 68.89%
Reproductive toxicity + 0.8556 85.56%
Mitochondrial toxicity + 0.7625 76.25%
Nephrotoxicity - 0.6383 63.83%
Acute Oral Toxicity (c) III 0.3478 34.78%
Estrogen receptor binding + 0.8585 85.85%
Androgen receptor binding + 0.7399 73.99%
Thyroid receptor binding - 0.5087 50.87%
Glucocorticoid receptor binding + 0.8285 82.85%
Aromatase binding - 0.5337 53.37%
PPAR gamma + 0.7936 79.36%
Honey bee toxicity - 0.8470 84.70%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity + 0.5100 51.00%
Fish aquatic toxicity + 0.9908 99.08%

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 98.46% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.49% 94.45%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.63% 95.56%
CHEMBL2581 P07339 Cathepsin D 88.82% 98.95%
CHEMBL3401 O75469 Pregnane X receptor 87.65% 94.73%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.14% 89.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 87.13% 85.14%
CHEMBL221 P23219 Cyclooxygenase-1 85.38% 90.17%
CHEMBL3137262 O60341 LSD1/CoREST complex 83.92% 97.09%
CHEMBL1937 Q92769 Histone deacetylase 2 82.79% 94.75%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 81.63% 99.23%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 81.41% 96.95%
CHEMBL1994 P08235 Mineralocorticoid receptor 80.17% 100.00%

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 132605337
LOTUS LTS0218595
wikiData Q77518542