(7-Benzoyloxy-2-hydroxy-2,6,9,10-tetramethyl-12-oxo-11,13-dioxatricyclo[8.2.1.01,6]tridecan-5-yl) benzoate

Details

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Internal ID 9524072c-76c9-4ab3-ad22-a3efa2f6a568
Taxonomy Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Benzoic acid esters
IUPAC Name (7-benzoyloxy-2-hydroxy-2,6,9,10-tetramethyl-12-oxo-11,13-dioxatricyclo[8.2.1.01,6]tridecan-5-yl) benzoate
SMILES (Canonical) CC1CC(C2(C(CCC(C23C(=O)OC1(O3)C)(C)O)OC(=O)C4=CC=CC=C4)C)OC(=O)C5=CC=CC=C5
SMILES (Isomeric) CC1CC(C2(C(CCC(C23C(=O)OC1(O3)C)(C)O)OC(=O)C4=CC=CC=C4)C)OC(=O)C5=CC=CC=C5
InChI InChI=1S/C29H32O8/c1-18-17-22(35-24(31)20-13-9-6-10-14-20)27(3)21(34-23(30)19-11-7-5-8-12-19)15-16-26(2,33)29(27)25(32)36-28(18,4)37-29/h5-14,18,21-22,33H,15-17H2,1-4H3
InChI Key QCNPTNUSTXYOQU-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C29H32O8
Molecular Weight 508.60 g/mol
Exact Mass 508.20971797 g/mol
Topological Polar Surface Area (TPSA) 108.00 Ų
XlogP 4.80
Atomic LogP (AlogP) 4.06
H-Bond Acceptor 8
H-Bond Donor 1
Rotatable Bonds 4

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (7-Benzoyloxy-2-hydroxy-2,6,9,10-tetramethyl-12-oxo-11,13-dioxatricyclo[8.2.1.01,6]tridecan-5-yl) benzoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9830 98.30%
Caco-2 - 0.6366 63.66%
Blood Brain Barrier + 0.6500 65.00%
Human oral bioavailability + 0.5571 55.71%
Subcellular localzation Mitochondria 0.6828 68.28%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9009 90.09%
OATP1B3 inhibitior - 0.3483 34.83%
MATE1 inhibitior - 0.8000 80.00%
OCT2 inhibitior - 0.6500 65.00%
BSEP inhibitior + 0.9002 90.02%
P-glycoprotein inhibitior + 0.8362 83.62%
P-glycoprotein substrate - 0.6900 69.00%
CYP3A4 substrate + 0.6588 65.88%
CYP2C9 substrate - 0.7952 79.52%
CYP2D6 substrate - 0.8379 83.79%
CYP3A4 inhibition - 0.6315 63.15%
CYP2C9 inhibition - 0.8757 87.57%
CYP2C19 inhibition - 0.8515 85.15%
CYP2D6 inhibition - 0.9629 96.29%
CYP1A2 inhibition - 0.7442 74.42%
CYP2C8 inhibition + 0.5811 58.11%
CYP inhibitory promiscuity - 0.9776 97.76%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.5061 50.61%
Eye corrosion - 0.9928 99.28%
Eye irritation - 0.9054 90.54%
Skin irritation - 0.6307 63.07%
Skin corrosion - 0.8527 85.27%
Ames mutagenesis - 0.6626 66.26%
Human Ether-a-go-go-Related Gene inhibition + 0.8844 88.44%
Micronuclear - 0.7400 74.00%
Hepatotoxicity + 0.5167 51.67%
skin sensitisation - 0.8807 88.07%
Respiratory toxicity + 0.6556 65.56%
Reproductive toxicity + 0.8000 80.00%
Mitochondrial toxicity + 0.7750 77.50%
Nephrotoxicity - 0.5887 58.87%
Acute Oral Toxicity (c) III 0.3475 34.75%
Estrogen receptor binding + 0.7389 73.89%
Androgen receptor binding + 0.7269 72.69%
Thyroid receptor binding + 0.6716 67.16%
Glucocorticoid receptor binding + 0.7140 71.40%
Aromatase binding + 0.6683 66.83%
PPAR gamma + 0.6391 63.91%
Honey bee toxicity - 0.8907 89.07%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity + 0.5400 54.00%
Fish aquatic toxicity + 0.9845 98.45%

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 94.56% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.63% 96.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 92.65% 86.33%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 92.56% 99.23%
CHEMBL221 P23219 Cyclooxygenase-1 91.99% 90.17%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.08% 95.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.65% 97.09%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 89.63% 82.69%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 89.53% 97.14%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 87.69% 91.11%
CHEMBL253 P34972 Cannabinoid CB2 receptor 87.68% 97.25%
CHEMBL340 P08684 Cytochrome P450 3A4 87.56% 91.19%
CHEMBL216 P11229 Muscarinic acetylcholine receptor M1 85.84% 94.23%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 85.16% 83.00%
CHEMBL240 Q12809 HERG 83.95% 89.76%
CHEMBL1806 P11388 DNA topoisomerase II alpha 83.47% 89.00%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 82.32% 93.04%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 81.52% 94.08%
CHEMBL2535 P11166 Glucose transporter 80.81% 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.
Mortonia latisepala

Cross-Links

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PubChem 73823700
LOTUS LTS0136724
wikiData Q105218370