(3-Hydroxy-11-methyl-2,7-dimethylidene-6,12-dioxo-5,14-dioxatricyclo[9.2.1.04,8]tetradec-1(13)-en-9-yl) 2-methylprop-2-enoate

Details

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Internal ID 555ce602-79ae-4d46-9518-38c03487dcd7
Taxonomy Organoheterocyclic compounds > Lactones > Gamma butyrolactones
IUPAC Name (3-hydroxy-11-methyl-2,7-dimethylidene-6,12-dioxo-5,14-dioxatricyclo[9.2.1.04,8]tetradec-1(13)-en-9-yl) 2-methylprop-2-enoate
SMILES (Canonical) CC(=C)C(=O)OC1CC2(C(=O)C=C(O2)C(=C)C(C3C1C(=C)C(=O)O3)O)C
SMILES (Isomeric) CC(=C)C(=O)OC1CC2(C(=O)C=C(O2)C(=C)C(C3C1C(=C)C(=O)O3)O)C
InChI InChI=1S/C19H20O7/c1-8(2)17(22)24-12-7-19(5)13(20)6-11(26-19)9(3)15(21)16-14(12)10(4)18(23)25-16/h6,12,14-16,21H,1,3-4,7H2,2,5H3
InChI Key QOLGSSCWXRXSJG-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C19H20O7
Molecular Weight 360.40 g/mol
Exact Mass 360.12090297 g/mol
Topological Polar Surface Area (TPSA) 99.10 Ų
XlogP 1.30
Atomic LogP (AlogP) 1.13
H-Bond Acceptor 7
H-Bond Donor 1
Rotatable Bonds 2

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (3-Hydroxy-11-methyl-2,7-dimethylidene-6,12-dioxo-5,14-dioxatricyclo[9.2.1.04,8]tetradec-1(13)-en-9-yl) 2-methylprop-2-enoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9787 97.87%
Caco-2 - 0.6459 64.59%
Blood Brain Barrier + 0.7250 72.50%
Human oral bioavailability + 0.5571 55.71%
Subcellular localzation Mitochondria 0.6835 68.35%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8896 88.96%
OATP1B3 inhibitior + 0.8573 85.73%
MATE1 inhibitior - 0.8200 82.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior - 0.8581 85.81%
P-glycoprotein inhibitior - 0.6572 65.72%
P-glycoprotein substrate - 0.5130 51.30%
CYP3A4 substrate + 0.6553 65.53%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8834 88.34%
CYP3A4 inhibition - 0.6777 67.77%
CYP2C9 inhibition - 0.8919 89.19%
CYP2C19 inhibition - 0.9117 91.17%
CYP2D6 inhibition - 0.9303 93.03%
CYP1A2 inhibition - 0.7960 79.60%
CYP2C8 inhibition - 0.7077 70.77%
CYP inhibitory promiscuity - 0.9257 92.57%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.8843 88.43%
Carcinogenicity (trinary) Danger 0.3894 38.94%
Eye corrosion - 0.9543 95.43%
Eye irritation - 0.8077 80.77%
Skin irritation - 0.6202 62.02%
Skin corrosion - 0.8739 87.39%
Ames mutagenesis - 0.6500 65.00%
Human Ether-a-go-go-Related Gene inhibition - 0.6057 60.57%
Micronuclear - 0.5400 54.00%
Hepatotoxicity + 0.6781 67.81%
skin sensitisation - 0.6265 62.65%
Respiratory toxicity + 0.7667 76.67%
Reproductive toxicity + 0.6556 65.56%
Mitochondrial toxicity + 0.7500 75.00%
Nephrotoxicity + 0.7623 76.23%
Acute Oral Toxicity (c) III 0.3937 39.37%
Estrogen receptor binding + 0.6843 68.43%
Androgen receptor binding + 0.6614 66.14%
Thyroid receptor binding + 0.6078 60.78%
Glucocorticoid receptor binding - 0.5332 53.32%
Aromatase binding - 0.7025 70.25%
PPAR gamma + 0.6234 62.34%
Honey bee toxicity - 0.6500 65.00%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.5550 55.50%
Fish aquatic toxicity + 0.9312 93.12%

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 98.62% 91.11%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 97.10% 85.14%
CHEMBL221 P23219 Cyclooxygenase-1 92.84% 90.17%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.38% 94.45%
CHEMBL2581 P07339 Cathepsin D 88.15% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 87.42% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.97% 95.56%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.25% 86.33%
CHEMBL253 P34972 Cannabinoid CB2 receptor 83.38% 97.25%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.59% 95.89%
CHEMBL340 P08684 Cytochrome P450 3A4 82.52% 91.19%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 82.18% 99.23%
CHEMBL1806 P11388 DNA topoisomerase II alpha 80.63% 89.00%

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.
Koyamasia calcarea
Piptocoma rufescens

Cross-Links

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PubChem 73312946
LOTUS LTS0014503
wikiData Q105224970