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Irpexlacte C

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 0076a8fe-720e-435a-9df0-47f38bf975ef
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Aldehydes > Aryl-aldehydes
IUPAC Name 5-[(1S)-1-hydroxypentyl]furan-2-carbaldehyde
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C10H14O3/c1-2-3-4-9(12)10-6-5-8(7-11)13-10/h5-7,9,12H,2-4H2,1H3/t9-/m0/s1
InChI Key PLSPDCOVMUIBGX-VIFPVBQESA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C10H14O3
Molecular Weight 182.22 g/mol
Exact Mass 182.094294304 g/mol
Topological Polar Surface Area (TPSA) 50.40 Ų
XlogP 1.80
Atomic LogP (AlogP) 2.32
H-Bond Acceptor 3
H-Bond Donor 1
Rotatable Bonds 5

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Irpexlacte C

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9922 99.22%
Caco-2 + 0.7487 74.87%
Blood Brain Barrier + 0.6750 67.50%
Human oral bioavailability - 0.6714 67.14%
Subcellular localzation Mitochondria 0.6762 67.62%
OATP2B1 inhibitior - 0.8563 85.63%
OATP1B1 inhibitior + 0.8648 86.48%
OATP1B3 inhibitior + 0.9338 93.38%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior - 0.9676 96.76%
P-glycoprotein inhibitior - 0.9844 98.44%
P-glycoprotein substrate - 0.8809 88.09%
CYP3A4 substrate - 0.6128 61.28%
CYP2C9 substrate - 0.7842 78.42%
CYP2D6 substrate - 0.7280 72.80%
CYP3A4 inhibition - 0.9308 93.08%
CYP2C9 inhibition - 0.7806 78.06%
CYP2C19 inhibition - 0.6582 65.82%
CYP2D6 inhibition - 0.9219 92.19%
CYP1A2 inhibition - 0.5611 56.11%
CYP2C8 inhibition - 0.9258 92.58%
CYP inhibitory promiscuity - 0.8391 83.91%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.8500 85.00%
Carcinogenicity (trinary) Non-required 0.5282 52.82%
Eye corrosion - 0.7059 70.59%
Eye irritation + 0.7061 70.61%
Skin irritation + 0.7513 75.13%
Skin corrosion + 0.6707 67.07%
Ames mutagenesis - 0.8100 81.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5102 51.02%
Micronuclear - 0.8700 87.00%
Hepatotoxicity + 0.5194 51.94%
skin sensitisation - 0.5361 53.61%
Respiratory toxicity - 0.5667 56.67%
Reproductive toxicity + 0.5704 57.04%
Mitochondrial toxicity - 0.5125 51.25%
Nephrotoxicity - 0.6175 61.75%
Acute Oral Toxicity (c) III 0.6309 63.09%
Estrogen receptor binding - 0.5453 54.53%
Androgen receptor binding - 0.7982 79.82%
Thyroid receptor binding - 0.7450 74.50%
Glucocorticoid receptor binding - 0.6237 62.37%
Aromatase binding - 0.8750 87.50%
PPAR gamma - 0.6478 64.78%
Honey bee toxicity - 0.9888 98.88%
Biodegradation - 0.6250 62.50%
Crustacea aquatic toxicity - 0.6300 63.00%
Fish aquatic toxicity - 0.5000 50.00%

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
CHEMBL2581 P07339 Cathepsin D 97.37% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.08% 95.56%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 90.24% 96.09%
CHEMBL3060 Q9Y345 Glycine transporter 2 89.77% 99.17%
CHEMBL3401 O75469 Pregnane X receptor 89.12% 94.73%
CHEMBL3359 P21462 Formyl peptide receptor 1 87.60% 93.56%
CHEMBL1907 P15144 Aminopeptidase N 86.80% 93.31%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 82.48% 91.11%
CHEMBL4105838 Q96GG9 DCN1-like protein 1 81.76% 95.00%

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 146682524
LOTUS LTS0120778
wikiData Q105211194