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Cybrodic acid

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 bce9eea9-528c-4996-a33e-28dd74afe946
Taxonomy Phenylpropanoids and polyketides > Cinnamic acids and derivatives > Cinnamic acids
IUPAC Name (E)-3-[3-(2-hydroxyethyl)-6-(hydroxymethyl)-2,4-dimethylphenyl]-2-methylprop-2-enoic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C15H20O4/c1-9-6-12(8-17)14(7-10(2)15(18)19)11(3)13(9)4-5-16/h6-7,16-17H,4-5,8H2,1-3H3,(H,18,19)/b10-7+
InChI Key SFHSWFPDOAPCEJ-JXMROGBWSA-N
Popularity 5 references in papers

Physical and Chemical Properties

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Molecular Formula C15H20O4
Molecular Weight 264.32 g/mol
Exact Mass 264.13615911 g/mol
Topological Polar Surface Area (TPSA) 77.80 Ų
XlogP 1.70
Atomic LogP (AlogP) 1.82
H-Bond Acceptor 3
H-Bond Donor 3
Rotatable Bonds 5

Synonyms

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(E)-3-[3-(2-Hydroxyethyl)-6-(hydroxymethyl)-2,4-dimethylphenyl]-2-methyl-2-propenoic acid

2D Structure

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2D Structure of Cybrodic acid

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9757 97.57%
Caco-2 + 0.8754 87.54%
Blood Brain Barrier + 0.6750 67.50%
Human oral bioavailability - 0.5571 55.71%
Subcellular localzation Mitochondria 0.7934 79.34%
OATP2B1 inhibitior - 0.7064 70.64%
OATP1B1 inhibitior + 0.8155 81.55%
OATP1B3 inhibitior + 0.9259 92.59%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior - 0.7147 71.47%
P-glycoprotein inhibitior - 0.9589 95.89%
P-glycoprotein substrate - 0.8617 86.17%
CYP3A4 substrate - 0.5820 58.20%
CYP2C9 substrate - 0.5992 59.92%
CYP2D6 substrate - 0.8856 88.56%
CYP3A4 inhibition - 0.7714 77.14%
CYP2C9 inhibition - 0.8826 88.26%
CYP2C19 inhibition - 0.8204 82.04%
CYP2D6 inhibition - 0.8051 80.51%
CYP1A2 inhibition - 0.7101 71.01%
CYP2C8 inhibition - 0.7903 79.03%
CYP inhibitory promiscuity - 0.8486 84.86%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.6946 69.46%
Carcinogenicity (trinary) Non-required 0.7285 72.85%
Eye corrosion - 0.9763 97.63%
Eye irritation + 0.9023 90.23%
Skin irritation - 0.6602 66.02%
Skin corrosion - 0.9622 96.22%
Ames mutagenesis - 0.5100 51.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5694 56.94%
Micronuclear - 0.8900 89.00%
Hepatotoxicity - 0.5143 51.43%
skin sensitisation + 0.5728 57.28%
Respiratory toxicity - 0.5778 57.78%
Reproductive toxicity + 0.7077 70.77%
Mitochondrial toxicity - 0.6250 62.50%
Nephrotoxicity - 0.7730 77.30%
Acute Oral Toxicity (c) III 0.7922 79.22%
Estrogen receptor binding + 0.5773 57.73%
Androgen receptor binding + 0.5204 52.04%
Thyroid receptor binding - 0.6239 62.39%
Glucocorticoid receptor binding + 0.6273 62.73%
Aromatase binding - 0.6160 61.60%
PPAR gamma + 0.6472 64.72%
Honey bee toxicity - 0.9174 91.74%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.7500 75.00%
Fish aquatic toxicity + 0.9403 94.03%

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
CHEMBL3401 O75469 Pregnane X receptor 92.24% 94.73%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.04% 95.56%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 91.92% 91.11%
CHEMBL2581 P07339 Cathepsin D 91.20% 98.95%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 85.69% 96.95%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 85.69% 96.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 82.58% 86.33%
CHEMBL1806 P11388 DNA topoisomerase II alpha 82.36% 89.00%

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 163184528
LOTUS LTS0230789
wikiData Q105251744