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Cordyol D

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 75d56805-a199-493b-a36f-600a3fa257c7
Taxonomy Benzenoids > Benzene and substituted derivatives > Diphenylethers
IUPAC Name 1-(2,3-dimethoxy-5-methylphenoxy)-2,3-dimethoxy-5-methylbenzene
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C18H22O5/c1-11-7-13(19-3)17(21-5)15(9-11)23-16-10-12(2)8-14(20-4)18(16)22-6/h7-10H,1-6H3
InChI Key XYIOMDSCFUESLJ-UHFFFAOYSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C18H22O5
Molecular Weight 318.40 g/mol
Exact Mass 318.14672380 g/mol
Topological Polar Surface Area (TPSA) 46.20 Ų
XlogP 4.10
Atomic LogP (AlogP) 4.13
H-Bond Acceptor 5
H-Bond Donor 0
Rotatable Bonds 6

Synonyms

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CHEBI:202725
1-(2,3-dimethoxy-5-methylphenoxy)-2,3-dimethoxy-5-methylbenzene

2D Structure

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2D Structure of Cordyol D

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9930 99.30%
Caco-2 + 0.9011 90.11%
Blood Brain Barrier - 0.5750 57.50%
Human oral bioavailability + 0.8429 84.29%
Subcellular localzation Mitochondria 0.8062 80.62%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9594 95.94%
OATP1B3 inhibitior + 0.9768 97.68%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.7647 76.47%
P-glycoprotein inhibitior - 0.4815 48.15%
P-glycoprotein substrate - 0.9807 98.07%
CYP3A4 substrate - 0.6576 65.76%
CYP2C9 substrate - 0.8060 80.60%
CYP2D6 substrate + 0.3600 36.00%
CYP3A4 inhibition - 0.6519 65.19%
CYP2C9 inhibition - 0.9650 96.50%
CYP2C19 inhibition + 0.6074 60.74%
CYP2D6 inhibition - 0.9302 93.02%
CYP1A2 inhibition + 0.8937 89.37%
CYP2C8 inhibition - 0.6775 67.75%
CYP inhibitory promiscuity + 0.7657 76.57%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.7350 73.50%
Carcinogenicity (trinary) Non-required 0.5215 52.15%
Eye corrosion - 0.9320 93.20%
Eye irritation + 0.8354 83.54%
Skin irritation - 0.8287 82.87%
Skin corrosion - 0.9835 98.35%
Ames mutagenesis - 0.7400 74.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4010 40.10%
Micronuclear - 0.5867 58.67%
Hepatotoxicity + 0.6409 64.09%
skin sensitisation - 0.8778 87.78%
Respiratory toxicity - 0.9111 91.11%
Reproductive toxicity + 0.6222 62.22%
Mitochondrial toxicity - 0.8500 85.00%
Nephrotoxicity + 0.5074 50.74%
Acute Oral Toxicity (c) III 0.5874 58.74%
Estrogen receptor binding + 0.8735 87.35%
Androgen receptor binding - 0.6045 60.45%
Thyroid receptor binding + 0.7692 76.92%
Glucocorticoid receptor binding + 0.7057 70.57%
Aromatase binding + 0.6784 67.84%
PPAR gamma + 0.5904 59.04%
Honey bee toxicity - 0.8840 88.40%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity + 0.8000 80.00%
Fish aquatic toxicity + 0.9622 96.22%

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
CHEMBL4302 P08183 P-glycoprotein 1 89.63% 92.98%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.89% 95.56%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 87.48% 96.09%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 81.87% 94.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 80.41% 86.33%
CHEMBL5319 Q08345 Epithelial discoidin domain-containing receptor 1 80.05% 90.30%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 85965058
LOTUS LTS0053234
wikiData Q77373149