(8R)-1-(4,7,8-trimethoxy-6-pentadecyldibenzofuran-3-yl)pentadecan-8-ol

Details

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Internal ID 6ccfba6a-67a7-429b-b02d-47a9cf59a932
Taxonomy Organoheterocyclic compounds > Benzofurans > Dibenzofurans
IUPAC Name (8R)-1-(4,7,8-trimethoxy-6-pentadecyldibenzofuran-3-yl)pentadecan-8-ol
SMILES (Canonical) CCCCCCCCCCCCCCCC1=C2C(=CC(=C1OC)OC)C3=C(O2)C(=C(C=C3)CCCCCCCC(CCCCCCC)O)OC
SMILES (Isomeric) CCCCCCCCCCCCCCCC1=C2C(=CC(=C1OC)OC)C3=C(O2)C(=C(C=C3)CCCCCCC[C@@H](CCCCCCC)O)OC
InChI InChI=1S/C45H74O5/c1-6-8-10-12-13-14-15-16-17-18-19-24-28-32-39-43-40(35-41(47-3)44(39)49-5)38-34-33-36(42(48-4)45(38)50-43)29-25-22-20-23-27-31-37(46)30-26-21-11-9-7-2/h33-35,37,46H,6-32H2,1-5H3/t37-/m1/s1
InChI Key SINBNLVRAYIECZ-DIPNUNPCSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C45H74O5
Molecular Weight 695.10 g/mol
Exact Mass 694.55362546 g/mol
Topological Polar Surface Area (TPSA) 61.10 Ų
XlogP 17.40
Atomic LogP (AlogP) 13.85
H-Bond Acceptor 5
H-Bond Donor 1
Rotatable Bonds 31

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (8R)-1-(4,7,8-trimethoxy-6-pentadecyldibenzofuran-3-yl)pentadecan-8-ol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9937 99.37%
Caco-2 - 0.7616 76.16%
Blood Brain Barrier + 0.6000 60.00%
Human oral bioavailability - 0.7143 71.43%
Subcellular localzation Mitochondria 0.5907 59.07%
OATP2B1 inhibitior - 0.8595 85.95%
OATP1B1 inhibitior + 0.9019 90.19%
OATP1B3 inhibitior + 0.8644 86.44%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.9640 96.40%
P-glycoprotein inhibitior + 0.7606 76.06%
P-glycoprotein substrate + 0.6315 63.15%
CYP3A4 substrate + 0.6034 60.34%
CYP2C9 substrate - 0.7632 76.32%
CYP2D6 substrate + 0.4917 49.17%
CYP3A4 inhibition - 0.5633 56.33%
CYP2C9 inhibition - 0.6980 69.80%
CYP2C19 inhibition + 0.5147 51.47%
CYP2D6 inhibition - 0.8890 88.90%
CYP1A2 inhibition + 0.7256 72.56%
CYP2C8 inhibition + 0.8184 81.84%
CYP inhibitory promiscuity - 0.5356 53.56%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.8600 86.00%
Carcinogenicity (trinary) Non-required 0.6115 61.15%
Eye corrosion - 0.9923 99.23%
Eye irritation - 0.8657 86.57%
Skin irritation - 0.7170 71.70%
Skin corrosion - 0.9124 91.24%
Ames mutagenesis - 0.7300 73.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7221 72.21%
Micronuclear - 0.8200 82.00%
Hepatotoxicity - 0.5599 55.99%
skin sensitisation - 0.8661 86.61%
Respiratory toxicity - 0.5333 53.33%
Reproductive toxicity + 0.8667 86.67%
Mitochondrial toxicity + 0.8250 82.50%
Nephrotoxicity - 0.8531 85.31%
Acute Oral Toxicity (c) III 0.3628 36.28%
Estrogen receptor binding + 0.7811 78.11%
Androgen receptor binding + 0.8378 83.78%
Thyroid receptor binding - 0.5695 56.95%
Glucocorticoid receptor binding + 0.5804 58.04%
Aromatase binding + 0.5289 52.89%
PPAR gamma - 0.4950 49.50%
Honey bee toxicity - 0.9010 90.10%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.5750 57.50%
Fish aquatic toxicity + 0.9883 98.83%

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.82% 91.11%
CHEMBL2581 P07339 Cathepsin D 96.37% 98.95%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 95.95% 92.08%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 95.41% 89.62%
CHEMBL3060 Q9Y345 Glycine transporter 2 95.37% 99.17%
CHEMBL1907 P15144 Aminopeptidase N 92.61% 93.31%
CHEMBL3192 Q9BY41 Histone deacetylase 8 92.36% 93.99%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.26% 94.45%
CHEMBL235 P37231 Peroxisome proliferator-activated receptor gamma 91.11% 95.39%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 90.90% 95.17%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 90.82% 96.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 90.22% 96.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.79% 86.33%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 88.68% 92.62%
CHEMBL3401 O75469 Pregnane X receptor 86.54% 94.73%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.31% 95.56%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.07% 89.00%
CHEMBL4835 P00338 L-lactate dehydrogenase A chain 86.02% 95.34%
CHEMBL2265 P23141 Acyl coenzyme A:cholesterol acyltransferase 83.47% 85.94%
CHEMBL2885 P07451 Carbonic anhydrase III 83.36% 87.45%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 82.82% 100.00%
CHEMBL4306 P22460 Voltage-gated potassium channel subunit Kv1.5 82.77% 94.03%
CHEMBL3359 P21462 Formyl peptide receptor 1 82.62% 93.56%
CHEMBL2535 P11166 Glucose transporter 82.32% 98.75%
CHEMBL4581 P52732 Kinesin-like protein 1 82.17% 93.18%
CHEMBL215 P09917 Arachidonate 5-lipoxygenase 81.83% 92.68%
CHEMBL4040 P28482 MAP kinase ERK2 81.30% 83.82%

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.
Toxicodendron vernicifluum

Cross-Links

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PubChem 162848182
LOTUS LTS0019234
wikiData Q105253862