(7,12-Diacetyloxy-2,8-dihydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl) benzoate

Details

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Internal ID 81321aaa-9cc3-4ece-b8dd-53ebc244f9f0
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Agarofurans
IUPAC Name (7,12-diacetyloxy-2,8-dihydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl) benzoate
SMILES (Canonical) CC(=O)OC1C2C(C(C3(C1(C(CCC3OC(=O)C4=CC=CC=C4)(C)O)OC2(C)C)C)OC(=O)C)O
SMILES (Isomeric) CC(=O)OC1C2C(C(C3(C1(C(CCC3OC(=O)C4=CC=CC=C4)(C)O)OC2(C)C)C)OC(=O)C)O
InChI InChI=1S/C26H34O9/c1-14(27)32-20-18-19(29)21(33-15(2)28)25(6)17(34-22(30)16-10-8-7-9-11-16)12-13-24(5,31)26(20,25)35-23(18,3)4/h7-11,17-21,29,31H,12-13H2,1-6H3
InChI Key ZZWFRDLJNYWCJW-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C26H34O9
Molecular Weight 490.50 g/mol
Exact Mass 490.22028266 g/mol
Topological Polar Surface Area (TPSA) 129.00 Ų
XlogP 2.00
Atomic LogP (AlogP) 2.16
H-Bond Acceptor 9
H-Bond Donor 2
Rotatable Bonds 4

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (7,12-Diacetyloxy-2,8-dihydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-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 + 0.9832 98.32%
Caco-2 - 0.6867 68.67%
Blood Brain Barrier + 0.6500 65.00%
Human oral bioavailability - 0.6143 61.43%
Subcellular localzation Mitochondria 0.6670 66.70%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8946 89.46%
OATP1B3 inhibitior + 0.8459 84.59%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior - 0.5355 53.55%
P-glycoprotein inhibitior + 0.7435 74.35%
P-glycoprotein substrate - 0.7815 78.15%
CYP3A4 substrate + 0.6767 67.67%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8516 85.16%
CYP3A4 inhibition - 0.5277 52.77%
CYP2C9 inhibition - 0.7780 77.80%
CYP2C19 inhibition - 0.8491 84.91%
CYP2D6 inhibition - 0.9470 94.70%
CYP1A2 inhibition - 0.7291 72.91%
CYP2C8 inhibition + 0.7431 74.31%
CYP inhibitory promiscuity - 0.9516 95.16%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.5335 53.35%
Eye corrosion - 0.9911 99.11%
Eye irritation - 0.9082 90.82%
Skin irritation - 0.6302 63.02%
Skin corrosion - 0.8225 82.25%
Ames mutagenesis - 0.7200 72.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3993 39.93%
Micronuclear - 0.7400 74.00%
Hepatotoxicity - 0.5125 51.25%
skin sensitisation - 0.8364 83.64%
Respiratory toxicity + 0.6556 65.56%
Reproductive toxicity + 0.7333 73.33%
Mitochondrial toxicity + 0.8250 82.50%
Nephrotoxicity + 0.6839 68.39%
Acute Oral Toxicity (c) III 0.4665 46.65%
Estrogen receptor binding + 0.8015 80.15%
Androgen receptor binding + 0.6426 64.26%
Thyroid receptor binding + 0.6476 64.76%
Glucocorticoid receptor binding + 0.6654 66.54%
Aromatase binding + 0.5933 59.33%
PPAR gamma + 0.7109 71.09%
Honey bee toxicity - 0.8736 87.36%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.5555 55.55%
Fish aquatic toxicity + 0.9675 96.75%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.06% 96.09%
CHEMBL2581 P07339 Cathepsin D 95.07% 98.95%
CHEMBL221 P23219 Cyclooxygenase-1 93.56% 90.17%
CHEMBL1293249 Q13887 Kruppel-like factor 5 92.73% 86.33%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 92.42% 91.11%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 88.61% 99.23%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.95% 95.89%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 86.52% 97.14%
CHEMBL5028 O14672 ADAM10 86.18% 97.50%
CHEMBL2535 P11166 Glucose transporter 85.80% 98.75%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.39% 95.56%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 85.32% 94.62%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 83.64% 94.08%
CHEMBL1293277 O15118 Niemann-Pick C1 protein 83.33% 81.11%
CHEMBL1994 P08235 Mineralocorticoid receptor 83.07% 100.00%
CHEMBL340 P08684 Cytochrome P450 3A4 82.07% 91.19%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 81.70% 83.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 81.24% 89.00%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 81.08% 92.62%
CHEMBL2716 Q8WUI4 Histone deacetylase 7 80.82% 89.44%

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.
Orthosphenia mexicana

Cross-Links

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PubChem 13995956
LOTUS LTS0116966
wikiData Q105387149