3,9-Diheptyl-2,8-dihydroxy-7-methoxydibenzofuran-1,4-dione

Details

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Internal ID 8f92db90-ce73-4c5d-9051-a2ddd050499d
Taxonomy Organoheterocyclic compounds > Benzofurans
IUPAC Name 3,9-diheptyl-2,8-dihydroxy-7-methoxydibenzofuran-1,4-dione
SMILES (Canonical) CCCCCCCC1=C2C(=CC(=C1O)OC)OC3=C2C(=O)C(=C(C3=O)CCCCCCC)O
SMILES (Isomeric) CCCCCCCC1=C2C(=CC(=C1O)OC)OC3=C2C(=O)C(=C(C3=O)CCCCCCC)O
InChI InChI=1S/C27H36O6/c1-4-6-8-10-12-14-17-21-19(16-20(32-3)23(17)28)33-27-22(21)26(31)24(29)18(25(27)30)15-13-11-9-7-5-2/h16,28-29H,4-15H2,1-3H3
InChI Key OVUJKWXRVJXYRU-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C27H36O6
Molecular Weight 456.60 g/mol
Exact Mass 456.25118886 g/mol
Topological Polar Surface Area (TPSA) 97.00 Ų
XlogP 8.70
Atomic LogP (AlogP) 7.21
H-Bond Acceptor 6
H-Bond Donor 2
Rotatable Bonds 13

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 3,9-Diheptyl-2,8-dihydroxy-7-methoxydibenzofuran-1,4-dione

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9916 99.16%
Caco-2 - 0.5465 54.65%
Blood Brain Barrier + 0.6000 60.00%
Human oral bioavailability - 0.6286 62.86%
Subcellular localzation Mitochondria 0.7695 76.95%
OATP2B1 inhibitior + 0.5715 57.15%
OATP1B1 inhibitior + 0.8029 80.29%
OATP1B3 inhibitior + 0.8705 87.05%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.7814 78.14%
BSEP inhibitior + 0.7597 75.97%
P-glycoprotein inhibitior - 0.5292 52.92%
P-glycoprotein substrate + 0.5700 57.00%
CYP3A4 substrate + 0.5975 59.75%
CYP2C9 substrate + 0.5773 57.73%
CYP2D6 substrate - 0.8381 83.81%
CYP3A4 inhibition + 0.6538 65.38%
CYP2C9 inhibition + 0.5435 54.35%
CYP2C19 inhibition + 0.6273 62.73%
CYP2D6 inhibition - 0.7673 76.73%
CYP1A2 inhibition + 0.8948 89.48%
CYP2C8 inhibition + 0.7727 77.27%
CYP inhibitory promiscuity + 0.7791 77.91%
UGT catelyzed - 0.7000 70.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6048 60.48%
Eye corrosion - 0.9908 99.08%
Eye irritation + 0.5878 58.78%
Skin irritation - 0.7625 76.25%
Skin corrosion - 0.9333 93.33%
Ames mutagenesis - 0.6400 64.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5296 52.96%
Micronuclear - 0.7300 73.00%
Hepatotoxicity - 0.6217 62.17%
skin sensitisation - 0.8337 83.37%
Respiratory toxicity - 0.6778 67.78%
Reproductive toxicity + 0.8667 86.67%
Mitochondrial toxicity + 0.8500 85.00%
Nephrotoxicity - 0.6668 66.68%
Acute Oral Toxicity (c) II 0.4314 43.14%
Estrogen receptor binding + 0.6930 69.30%
Androgen receptor binding + 0.7762 77.62%
Thyroid receptor binding - 0.6495 64.95%
Glucocorticoid receptor binding + 0.6476 64.76%
Aromatase binding - 0.5000 50.00%
PPAR gamma + 0.6645 66.45%
Honey bee toxicity - 0.9165 91.65%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.7403 74.03%
Fish aquatic toxicity + 1.0000 100.00%

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.00% 91.11%
CHEMBL2581 P07339 Cathepsin D 97.28% 98.95%
CHEMBL230 P35354 Cyclooxygenase-2 93.71% 89.63%
CHEMBL3060 Q9Y345 Glycine transporter 2 93.61% 99.17%
CHEMBL1806 P11388 DNA topoisomerase II alpha 93.32% 89.00%
CHEMBL3401 O75469 Pregnane X receptor 92.86% 94.73%
CHEMBL1293249 Q13887 Kruppel-like factor 5 92.57% 86.33%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 91.12% 95.17%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 90.45% 96.95%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 90.35% 99.23%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 89.81% 92.08%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 89.78% 94.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 89.52% 90.71%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.20% 95.56%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 88.58% 94.45%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 87.58% 97.21%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 84.82% 96.00%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 83.16% 92.62%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 83.05% 96.09%
CHEMBL215 P09917 Arachidonate 5-lipoxygenase 83.01% 92.68%
CHEMBL3192 Q9BY41 Histone deacetylase 8 80.63% 93.99%

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 163045573
LOTUS LTS0149350
wikiData Q105201425