[2-(6,9-Dihydroxy-11-methyl-13-oxo-8,14-dioxatetracyclo[7.6.0.01,6.02,12]pentadecan-12-yl)-1-(furan-3-yl)ethyl] acetate

Details

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Internal ID cfd18882-0b5f-4ea1-a78f-cf9761bd7a9f
Taxonomy Organoheterocyclic compounds > Lactones > Delta valerolactones
IUPAC Name [2-(6,9-dihydroxy-11-methyl-13-oxo-8,14-dioxatetracyclo[7.6.0.01,6.02,12]pentadecan-12-yl)-1-(furan-3-yl)ethyl] acetate
SMILES (Canonical) CC1CC2(C34COC(=O)C1(C3CCCC4(CO2)O)CC(C5=COC=C5)OC(=O)C)O
SMILES (Isomeric) CC1CC2(C34COC(=O)C1(C3CCCC4(CO2)O)CC(C5=COC=C5)OC(=O)C)O
InChI InChI=1S/C22H28O8/c1-13-8-22(26)21-12-28-18(24)20(13,17(21)4-3-6-19(21,25)11-29-22)9-16(30-14(2)23)15-5-7-27-10-15/h5,7,10,13,16-17,25-26H,3-4,6,8-9,11-12H2,1-2H3
InChI Key LEVVJZDRHTXORU-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C22H28O8
Molecular Weight 420.50 g/mol
Exact Mass 420.17841785 g/mol
Topological Polar Surface Area (TPSA) 115.00 Ų
XlogP 1.00
Atomic LogP (AlogP) 2.09
H-Bond Acceptor 8
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 [2-(6,9-Dihydroxy-11-methyl-13-oxo-8,14-dioxatetracyclo[7.6.0.01,6.02,12]pentadecan-12-yl)-1-(furan-3-yl)ethyl] acetate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8003 80.03%
Caco-2 - 0.6781 67.81%
Blood Brain Barrier + 0.5250 52.50%
Human oral bioavailability - 0.7429 74.29%
Subcellular localzation Mitochondria 0.8010 80.10%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8459 84.59%
OATP1B3 inhibitior + 0.9468 94.68%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.7250 72.50%
BSEP inhibitior + 0.7490 74.90%
P-glycoprotein inhibitior - 0.6055 60.55%
P-glycoprotein substrate - 0.5202 52.02%
CYP3A4 substrate + 0.6524 65.24%
CYP2C9 substrate - 0.8026 80.26%
CYP2D6 substrate - 0.8615 86.15%
CYP3A4 inhibition - 0.7524 75.24%
CYP2C9 inhibition - 0.9034 90.34%
CYP2C19 inhibition - 0.8743 87.43%
CYP2D6 inhibition - 0.9505 95.05%
CYP1A2 inhibition - 0.9261 92.61%
CYP2C8 inhibition + 0.4647 46.47%
CYP inhibitory promiscuity - 0.9273 92.73%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6023 60.23%
Eye corrosion - 0.9932 99.32%
Eye irritation - 0.9438 94.38%
Skin irritation - 0.6900 69.00%
Skin corrosion - 0.9423 94.23%
Ames mutagenesis - 0.6440 64.40%
Human Ether-a-go-go-Related Gene inhibition + 0.6608 66.08%
Micronuclear - 0.7800 78.00%
Hepatotoxicity + 0.5425 54.25%
skin sensitisation - 0.9419 94.19%
Respiratory toxicity + 0.7222 72.22%
Reproductive toxicity + 0.8333 83.33%
Mitochondrial toxicity + 0.7250 72.50%
Nephrotoxicity - 0.5946 59.46%
Acute Oral Toxicity (c) I 0.6839 68.39%
Estrogen receptor binding + 0.8544 85.44%
Androgen receptor binding + 0.7260 72.60%
Thyroid receptor binding + 0.5336 53.36%
Glucocorticoid receptor binding + 0.7160 71.60%
Aromatase binding + 0.8545 85.45%
PPAR gamma - 0.4879 48.79%
Honey bee toxicity - 0.8179 81.79%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.5800 58.00%
Fish aquatic toxicity + 0.9645 96.45%

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
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.05% 94.45%
CHEMBL2581 P07339 Cathepsin D 95.87% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.81% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 94.63% 97.25%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 93.26% 85.14%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 93.02% 91.11%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.50% 97.09%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 91.41% 94.80%
CHEMBL1806 P11388 DNA topoisomerase II alpha 90.07% 89.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.39% 95.56%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 86.07% 99.23%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 84.59% 96.77%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.30% 95.89%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 83.09% 95.71%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 82.51% 93.04%
CHEMBL1994 P08235 Mineralocorticoid receptor 82.14% 100.00%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 80.31% 92.62%

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.
Teucrium oxylepis

Cross-Links

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PubChem 163050106
LOTUS LTS0229030
wikiData Q105150825