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

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 0d01489f-d232-480b-ab3b-e05f6e499cb6
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
IUPAC Name 2-[[3-hydroxy-4-(2-hydroxy-6-methylheptan-2-yl)phenyl]methyl]-5-(3-hydroxy-5-methylphenoxy)-3-methylphenol
SMILES (Canonical) CC1=CC(=CC(=C1)OC2=CC(=C(C(=C2)C)CC3=CC(=C(C=C3)C(C)(CCCC(C)C)O)O)O)O
SMILES (Isomeric) CC1=CC(=CC(=C1)OC2=CC(=C(C(=C2)C)CC3=CC(=C(C=C3)C(C)(CCCC(C)C)O)O)O)O
InChI InChI=1S/C29H36O5/c1-18(2)7-6-10-29(5,33)26-9-8-21(15-28(26)32)14-25-20(4)13-24(17-27(25)31)34-23-12-19(3)11-22(30)16-23/h8-9,11-13,15-18,30-33H,6-7,10,14H2,1-5H3
InChI Key GGHNFGXGXUVHRJ-UHFFFAOYSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C29H36O5
Molecular Weight 464.60 g/mol
Exact Mass 464.25627424 g/mol
Topological Polar Surface Area (TPSA) 90.20 Ų
XlogP 7.50
Atomic LogP (AlogP) 6.84
H-Bond Acceptor 5
H-Bond Donor 4
Rotatable Bonds 9

Synonyms

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There are no found synonyms.

2D Structure

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

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9799 97.99%
Caco-2 - 0.6925 69.25%
Blood Brain Barrier - 0.5750 57.50%
Human oral bioavailability - 0.5286 52.86%
Subcellular localzation Mitochondria 0.7863 78.63%
OATP2B1 inhibitior - 0.8554 85.54%
OATP1B1 inhibitior + 0.8904 89.04%
OATP1B3 inhibitior + 0.9150 91.50%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior + 0.9496 94.96%
P-glycoprotein inhibitior + 0.8021 80.21%
P-glycoprotein substrate - 0.5748 57.48%
CYP3A4 substrate + 0.5893 58.93%
CYP2C9 substrate + 0.5988 59.88%
CYP2D6 substrate - 0.6845 68.45%
CYP3A4 inhibition - 0.6510 65.10%
CYP2C9 inhibition + 0.5962 59.62%
CYP2C19 inhibition - 0.6322 63.22%
CYP2D6 inhibition - 0.8777 87.77%
CYP1A2 inhibition + 0.5205 52.05%
CYP2C8 inhibition + 0.6535 65.35%
CYP inhibitory promiscuity - 0.5551 55.51%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.8011 80.11%
Carcinogenicity (trinary) Non-required 0.6734 67.34%
Eye corrosion - 0.9883 98.83%
Eye irritation - 0.8768 87.68%
Skin irritation - 0.7296 72.96%
Skin corrosion - 0.9118 91.18%
Ames mutagenesis - 0.6100 61.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8233 82.33%
Micronuclear - 0.8300 83.00%
Hepatotoxicity - 0.5676 56.76%
skin sensitisation - 0.7378 73.78%
Respiratory toxicity + 0.5333 53.33%
Reproductive toxicity + 0.5222 52.22%
Mitochondrial toxicity + 0.5875 58.75%
Nephrotoxicity - 0.8701 87.01%
Acute Oral Toxicity (c) III 0.7643 76.43%
Estrogen receptor binding + 0.8664 86.64%
Androgen receptor binding + 0.8001 80.01%
Thyroid receptor binding + 0.7432 74.32%
Glucocorticoid receptor binding + 0.7639 76.39%
Aromatase binding + 0.7340 73.40%
PPAR gamma + 0.8182 81.82%
Honey bee toxicity - 0.6512 65.12%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity + 0.7200 72.00%
Fish aquatic toxicity + 0.9849 98.49%

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 97.95% 98.95%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 97.37% 99.15%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 96.22% 95.17%
CHEMBL215 P09917 Arachidonate 5-lipoxygenase 94.74% 92.68%
CHEMBL3401 O75469 Pregnane X receptor 93.69% 94.73%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 93.44% 91.11%
CHEMBL1951 P21397 Monoamine oxidase A 92.05% 91.49%
CHEMBL3060 Q9Y345 Glycine transporter 2 91.14% 99.17%
CHEMBL2179 P04062 Beta-glucocerebrosidase 90.86% 85.31%
CHEMBL1907594 P30926 Neuronal acetylcholine receptor; alpha3/beta4 90.53% 97.23%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 89.91% 90.93%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.77% 95.56%
CHEMBL4581 P52732 Kinesin-like protein 1 89.57% 93.18%
CHEMBL5852 Q96P65 Pyroglutamylated RFamide peptide receptor 89.54% 85.00%
CHEMBL236 P41143 Delta opioid receptor 89.10% 99.35%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 88.95% 95.89%
CHEMBL2073 P07947 Tyrosine-protein kinase YES 87.95% 83.14%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.56% 95.89%
CHEMBL5409 Q8TDU6 G-protein coupled bile acid receptor 1 86.77% 93.65%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 86.30% 96.09%
CHEMBL4835 P00338 L-lactate dehydrogenase A chain 85.75% 95.34%
CHEMBL1907 P15144 Aminopeptidase N 84.45% 93.31%
CHEMBL1293249 Q13887 Kruppel-like factor 5 83.67% 86.33%
CHEMBL3230 O95977 Sphingosine 1-phosphate receptor Edg-6 83.29% 94.01%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 82.93% 97.29%
CHEMBL3359 P21462 Formyl peptide receptor 1 82.34% 93.56%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 82.30% 94.00%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 82.11% 96.95%
CHEMBL1929 P47989 Xanthine dehydrogenase 82.04% 96.12%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 81.97% 91.71%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 80.75% 94.45%
CHEMBL2535 P11166 Glucose transporter 80.62% 98.75%

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 75215183
LOTUS LTS0150220
wikiData Q104167140