(9-Methyl-14-methylidene-13-oxo-4,12-dioxatricyclo[9.3.0.03,5]tetradec-8-en-5-yl)methyl 3-methylbutanoate

Details

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Internal ID c026d65f-b818-4499-80fc-47497a8e31f5
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene lactones
IUPAC Name (9-methyl-14-methylidene-13-oxo-4,12-dioxatricyclo[9.3.0.03,5]tetradec-8-en-5-yl)methyl 3-methylbutanoate
SMILES (Canonical) CC1=CCCC2(C(O2)CC3C(C1)OC(=O)C3=C)COC(=O)CC(C)C
SMILES (Isomeric) CC1=CCCC2(C(O2)CC3C(C1)OC(=O)C3=C)COC(=O)CC(C)C
InChI InChI=1S/C20H28O5/c1-12(2)8-18(21)23-11-20-7-5-6-13(3)9-16-15(10-17(20)25-20)14(4)19(22)24-16/h6,12,15-17H,4-5,7-11H2,1-3H3
InChI Key ZWFGMQUUOJJSIV-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C20H28O5
Molecular Weight 348.40 g/mol
Exact Mass 348.19367399 g/mol
Topological Polar Surface Area (TPSA) 65.10 Ų
XlogP 3.10
Atomic LogP (AlogP) 3.33
H-Bond Acceptor 5
H-Bond Donor 0
Rotatable Bonds 4

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (9-Methyl-14-methylidene-13-oxo-4,12-dioxatricyclo[9.3.0.03,5]tetradec-8-en-5-yl)methyl 3-methylbutanoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9809 98.09%
Caco-2 + 0.5951 59.51%
Blood Brain Barrier + 0.9000 90.00%
Human oral bioavailability - 0.6000 60.00%
Subcellular localzation Mitochondria 0.7583 75.83%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8687 86.87%
OATP1B3 inhibitior + 0.9044 90.44%
MATE1 inhibitior - 0.8200 82.00%
OCT2 inhibitior + 0.5500 55.00%
BSEP inhibitior - 0.4567 45.67%
P-glycoprotein inhibitior - 0.6635 66.35%
P-glycoprotein substrate - 0.6725 67.25%
CYP3A4 substrate + 0.6373 63.73%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8860 88.60%
CYP3A4 inhibition - 0.7138 71.38%
CYP2C9 inhibition - 0.6767 67.67%
CYP2C19 inhibition - 0.8146 81.46%
CYP2D6 inhibition - 0.9281 92.81%
CYP1A2 inhibition - 0.5773 57.73%
CYP2C8 inhibition + 0.5237 52.37%
CYP inhibitory promiscuity - 0.8948 89.48%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8600 86.00%
Carcinogenicity (trinary) Non-required 0.5486 54.86%
Eye corrosion - 0.9775 97.75%
Eye irritation - 0.7242 72.42%
Skin irritation - 0.5719 57.19%
Skin corrosion - 0.9191 91.91%
Ames mutagenesis - 0.6754 67.54%
Human Ether-a-go-go-Related Gene inhibition - 0.3731 37.31%
Micronuclear - 0.5900 59.00%
Hepatotoxicity + 0.6716 67.16%
skin sensitisation - 0.7572 75.72%
Respiratory toxicity + 0.7444 74.44%
Reproductive toxicity + 0.5778 57.78%
Mitochondrial toxicity - 0.5000 50.00%
Nephrotoxicity + 0.6277 62.77%
Acute Oral Toxicity (c) III 0.5812 58.12%
Estrogen receptor binding + 0.7953 79.53%
Androgen receptor binding + 0.5894 58.94%
Thyroid receptor binding + 0.5610 56.10%
Glucocorticoid receptor binding + 0.8306 83.06%
Aromatase binding + 0.6082 60.82%
PPAR gamma + 0.5773 57.73%
Honey bee toxicity - 0.7436 74.36%
Biodegradation - 0.6750 67.50%
Crustacea aquatic toxicity - 0.5700 57.00%
Fish aquatic toxicity + 0.9927 99.27%

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
CHEMBL253 P34972 Cannabinoid CB2 receptor 96.70% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.59% 96.09%
CHEMBL299 P17252 Protein kinase C alpha 94.97% 98.03%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.56% 97.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.13% 91.11%
CHEMBL2996 Q05655 Protein kinase C delta 94.05% 97.79%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.96% 94.45%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 92.52% 85.14%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.07% 95.56%
CHEMBL221 P23219 Cyclooxygenase-1 86.96% 90.17%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.74% 86.33%
CHEMBL218 P21554 Cannabinoid CB1 receptor 85.25% 96.61%
CHEMBL5028 O14672 ADAM10 84.94% 97.50%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 84.80% 99.23%
CHEMBL1806 P11388 DNA topoisomerase II alpha 83.76% 89.00%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 83.74% 96.47%
CHEMBL3359 P21462 Formyl peptide receptor 1 82.36% 93.56%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 80.64% 95.50%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 80.55% 94.00%
CHEMBL3401 O75469 Pregnane X receptor 80.12% 94.73%

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.
Mikania holwayana

Cross-Links

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PubChem 162867794
LOTUS LTS0198982
wikiData Q105384881