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[3-Hydroxy-4-(2-hydroxy-6-methylheptan-2-yl)phenyl]methyl 2-hydroxy-4-(3-hydroxy-5-methylphenoxy)-6-methylbenzoate

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 53a11b36-49a1-4204-a930-ecd07327f907
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
IUPAC Name [3-hydroxy-4-(2-hydroxy-6-methylheptan-2-yl)phenyl]methyl 2-hydroxy-4-(3-hydroxy-5-methylphenoxy)-6-methylbenzoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C30H36O7/c1-18(2)7-6-10-30(5,35)25-9-8-21(14-26(25)32)17-36-29(34)28-20(4)13-24(16-27(28)33)37-23-12-19(3)11-22(31)15-23/h8-9,11-16,18,31-33,35H,6-7,10,17H2,1-5H3
InChI Key GFQYUAXCYBTWIJ-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C30H36O7
Molecular Weight 508.60 g/mol
Exact Mass 508.24610348 g/mol
Topological Polar Surface Area (TPSA) 116.00 Ų
XlogP 7.50
Atomic LogP (AlogP) 6.60
H-Bond Acceptor 7
H-Bond Donor 4
Rotatable Bonds 10

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [3-Hydroxy-4-(2-hydroxy-6-methylheptan-2-yl)phenyl]methyl 2-hydroxy-4-(3-hydroxy-5-methylphenoxy)-6-methylbenzoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9738 97.38%
Caco-2 - 0.7670 76.70%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.5714 57.14%
Subcellular localzation Mitochondria 0.9008 90.08%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9099 90.99%
OATP1B3 inhibitior + 0.8847 88.47%
MATE1 inhibitior - 0.8200 82.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.9135 91.35%
P-glycoprotein inhibitior + 0.7939 79.39%
P-glycoprotein substrate - 0.5937 59.37%
CYP3A4 substrate + 0.6305 63.05%
CYP2C9 substrate + 0.5915 59.15%
CYP2D6 substrate - 0.8591 85.91%
CYP3A4 inhibition - 0.7922 79.22%
CYP2C9 inhibition + 0.7526 75.26%
CYP2C19 inhibition - 0.8199 81.99%
CYP2D6 inhibition - 0.9271 92.71%
CYP1A2 inhibition + 0.7175 71.75%
CYP2C8 inhibition + 0.6384 63.84%
CYP inhibitory promiscuity - 0.7583 75.83%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.8400 84.00%
Carcinogenicity (trinary) Non-required 0.6119 61.19%
Eye corrosion - 0.9945 99.45%
Eye irritation - 0.8596 85.96%
Skin irritation - 0.7662 76.62%
Skin corrosion - 0.9584 95.84%
Ames mutagenesis - 0.6900 69.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8899 88.99%
Micronuclear - 0.8200 82.00%
Hepatotoxicity + 0.6000 60.00%
skin sensitisation - 0.8063 80.63%
Respiratory toxicity - 0.6556 65.56%
Reproductive toxicity + 0.5778 57.78%
Mitochondrial toxicity + 0.6500 65.00%
Nephrotoxicity - 0.8770 87.70%
Acute Oral Toxicity (c) III 0.7451 74.51%
Estrogen receptor binding + 0.8580 85.80%
Androgen receptor binding + 0.8566 85.66%
Thyroid receptor binding + 0.5742 57.42%
Glucocorticoid receptor binding + 0.7259 72.59%
Aromatase binding + 0.6182 61.82%
PPAR gamma + 0.7251 72.51%
Honey bee toxicity - 0.7171 71.71%
Biodegradation - 0.9750 97.50%
Crustacea aquatic toxicity + 0.6800 68.00%
Fish aquatic toxicity + 0.9920 99.20%

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 98.09% 98.95%
CHEMBL2179 P04062 Beta-glucocerebrosidase 96.68% 85.31%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 95.41% 99.15%
CHEMBL3401 O75469 Pregnane X receptor 95.39% 94.73%
CHEMBL5409 Q8TDU6 G-protein coupled bile acid receptor 1 94.30% 93.65%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.08% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 92.59% 91.11%
CHEMBL3060 Q9Y345 Glycine transporter 2 92.09% 99.17%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.58% 95.56%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 91.40% 95.89%
CHEMBL215 P09917 Arachidonate 5-lipoxygenase 90.58% 92.68%
CHEMBL2039 P27338 Monoamine oxidase B 90.41% 92.51%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 90.36% 100.00%
CHEMBL5852 Q96P65 Pyroglutamylated RFamide peptide receptor 90.04% 85.00%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 87.74% 90.93%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 87.19% 94.45%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.55% 86.33%
CHEMBL3359 P21462 Formyl peptide receptor 1 86.28% 93.56%
CHEMBL1907594 P30926 Neuronal acetylcholine receptor; alpha3/beta4 85.75% 97.23%
CHEMBL1951 P21397 Monoamine oxidase A 85.00% 91.49%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 83.51% 97.29%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 83.25% 90.71%
CHEMBL1907588 P02708 Acetylcholine receptor; alpha1/beta1/delta/gamma 82.43% 98.33%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 82.35% 94.00%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 82.31% 95.17%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 82.24% 91.71%
CHEMBL236 P41143 Delta opioid receptor 81.75% 99.35%
CHEMBL1929 P47989 Xanthine dehydrogenase 80.10% 96.12%

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 162816217
LOTUS LTS0174948
wikiData Q104167122