2-Heptyl-3,6-dihydroxy-4-methoxybenzaldehyde

Details

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Internal ID b8c73129-a777-434f-84e5-a5820b5fc339
Taxonomy Benzenoids > Phenols > Methoxyphenols
IUPAC Name 2-heptyl-3,6-dihydroxy-4-methoxybenzaldehyde
SMILES (Canonical) CCCCCCCC1=C(C(=CC(=C1O)OC)O)C=O
SMILES (Isomeric) CCCCCCCC1=C(C(=CC(=C1O)OC)O)C=O
InChI InChI=1S/C15H22O4/c1-3-4-5-6-7-8-11-12(10-16)13(17)9-14(19-2)15(11)18/h9-10,17-18H,3-8H2,1-2H3
InChI Key PBJAGWWZNLGYDB-UHFFFAOYSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C15H22O4
Molecular Weight 266.33 g/mol
Exact Mass 266.15180918 g/mol
Topological Polar Surface Area (TPSA) 66.80 Ų
XlogP 4.70
Atomic LogP (AlogP) 3.43
H-Bond Acceptor 4
H-Bond Donor 2
Rotatable Bonds 8

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-Heptyl-3,6-dihydroxy-4-methoxybenzaldehyde

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9866 98.66%
Caco-2 + 0.7505 75.05%
Blood Brain Barrier - 0.6000 60.00%
Human oral bioavailability - 0.6571 65.71%
Subcellular localzation Mitochondria 0.9170 91.70%
OATP2B1 inhibitior - 0.8519 85.19%
OATP1B1 inhibitior + 0.7198 71.98%
OATP1B3 inhibitior + 0.9274 92.74%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior - 0.7060 70.60%
P-glycoprotein inhibitior - 0.8876 88.76%
P-glycoprotein substrate - 0.7515 75.15%
CYP3A4 substrate - 0.5000 50.00%
CYP2C9 substrate - 0.6104 61.04%
CYP2D6 substrate - 0.7715 77.15%
CYP3A4 inhibition - 0.6413 64.13%
CYP2C9 inhibition - 0.6967 69.67%
CYP2C19 inhibition + 0.5180 51.80%
CYP2D6 inhibition - 0.6941 69.41%
CYP1A2 inhibition + 0.6975 69.75%
CYP2C8 inhibition + 0.6696 66.96%
CYP inhibitory promiscuity - 0.7040 70.40%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.7643 76.43%
Carcinogenicity (trinary) Non-required 0.6840 68.40%
Eye corrosion - 0.9494 94.94%
Eye irritation + 0.7511 75.11%
Skin irritation - 0.6433 64.33%
Skin corrosion - 0.8592 85.92%
Ames mutagenesis - 0.7600 76.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3742 37.42%
Micronuclear - 0.9600 96.00%
Hepatotoxicity - 0.5717 57.17%
skin sensitisation - 0.5435 54.35%
Respiratory toxicity - 0.8000 80.00%
Reproductive toxicity - 0.5386 53.86%
Mitochondrial toxicity - 0.5875 58.75%
Nephrotoxicity - 0.7090 70.90%
Acute Oral Toxicity (c) III 0.6753 67.53%
Estrogen receptor binding + 0.8121 81.21%
Androgen receptor binding + 0.6124 61.24%
Thyroid receptor binding - 0.5000 50.00%
Glucocorticoid receptor binding + 0.7243 72.43%
Aromatase binding - 0.6042 60.42%
PPAR gamma + 0.8633 86.33%
Honey bee toxicity - 0.9693 96.93%
Biodegradation - 0.6000 60.00%
Crustacea aquatic toxicity + 0.7753 77.53%
Fish aquatic toxicity + 0.9937 99.37%

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
CHEMBL1163101 O75460 Serine/threonine-protein kinase/endoribonuclease IRE1 98.74% 98.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 96.41% 95.56%
CHEMBL2581 P07339 Cathepsin D 94.69% 98.95%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 94.60% 92.08%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 93.21% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.13% 96.09%
CHEMBL3060 Q9Y345 Glycine transporter 2 92.81% 99.17%
CHEMBL230 P35354 Cyclooxygenase-2 91.37% 89.63%
CHEMBL1293249 Q13887 Kruppel-like factor 5 90.63% 86.33%
CHEMBL3401 O75469 Pregnane X receptor 89.91% 94.73%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 88.26% 96.00%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 87.96% 96.95%
CHEMBL3194 P02766 Transthyretin 86.17% 90.71%
CHEMBL215 P09917 Arachidonate 5-lipoxygenase 84.50% 92.68%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 84.46% 89.62%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 83.49% 100.00%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 80.22% 96.90%

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.
Lysimachia fordiana

Cross-Links

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PubChem 90738431
LOTUS LTS0196844
wikiData Q105205221