[5-[3-Hydroxy-3-methyl-6-(4-methylpent-3-enyl)-7-oxo-2,4-dihydrooxepin-2-yl]-3-methylpent-2-enyl] acetate

Details

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Internal ID 250761f7-b57e-45e5-85a7-c87e47db0a9d
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Dicarboxylic acids and derivatives
IUPAC Name [5-[3-hydroxy-3-methyl-6-(4-methylpent-3-enyl)-7-oxo-2,4-dihydrooxepin-2-yl]-3-methylpent-2-enyl] acetate
SMILES (Canonical) CC(=CCCC1=CCC(C(OC1=O)CCC(=CCOC(=O)C)C)(C)O)C
SMILES (Isomeric) CC(=CCCC1=CCC(C(OC1=O)CCC(=CCOC(=O)C)C)(C)O)C
InChI InChI=1S/C21H32O5/c1-15(2)7-6-8-18-11-13-21(5,24)19(26-20(18)23)10-9-16(3)12-14-25-17(4)22/h7,11-12,19,24H,6,8-10,13-14H2,1-5H3
InChI Key CZYBEMYHXJMNRC-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C21H32O5
Molecular Weight 364.50 g/mol
Exact Mass 364.22497412 g/mol
Topological Polar Surface Area (TPSA) 72.80 Ų
XlogP 4.20
Atomic LogP (AlogP) 4.02
H-Bond Acceptor 5
H-Bond Donor 1
Rotatable Bonds 8

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [5-[3-Hydroxy-3-methyl-6-(4-methylpent-3-enyl)-7-oxo-2,4-dihydrooxepin-2-yl]-3-methylpent-2-enyl] acetate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9515 95.15%
Caco-2 + 0.7160 71.60%
Blood Brain Barrier + 0.6250 62.50%
Human oral bioavailability - 0.6286 62.86%
Subcellular localzation Mitochondria 0.8435 84.35%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8773 87.73%
OATP1B3 inhibitior + 0.9302 93.02%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.5391 53.91%
BSEP inhibitior + 0.9616 96.16%
P-glycoprotein inhibitior - 0.5204 52.04%
P-glycoprotein substrate - 0.7553 75.53%
CYP3A4 substrate + 0.6426 64.26%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.9092 90.92%
CYP3A4 inhibition - 0.6966 69.66%
CYP2C9 inhibition - 0.6274 62.74%
CYP2C19 inhibition - 0.7636 76.36%
CYP2D6 inhibition - 0.9298 92.98%
CYP1A2 inhibition - 0.7644 76.44%
CYP2C8 inhibition - 0.6948 69.48%
CYP inhibitory promiscuity - 0.9550 95.50%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.8728 87.28%
Carcinogenicity (trinary) Non-required 0.6848 68.48%
Eye corrosion - 0.9830 98.30%
Eye irritation - 0.8870 88.70%
Skin irritation - 0.6010 60.10%
Skin corrosion - 0.9664 96.64%
Ames mutagenesis + 0.5600 56.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5494 54.94%
Micronuclear - 0.8100 81.00%
Hepatotoxicity + 0.5594 55.94%
skin sensitisation - 0.7445 74.45%
Respiratory toxicity + 0.6333 63.33%
Reproductive toxicity + 0.5778 57.78%
Mitochondrial toxicity + 0.5500 55.00%
Nephrotoxicity + 0.5000 50.00%
Acute Oral Toxicity (c) III 0.5089 50.89%
Estrogen receptor binding + 0.5419 54.19%
Androgen receptor binding - 0.5893 58.93%
Thyroid receptor binding + 0.5299 52.99%
Glucocorticoid receptor binding + 0.7351 73.51%
Aromatase binding + 0.5630 56.30%
PPAR gamma + 0.6115 61.15%
Honey bee toxicity - 0.8302 83.02%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity - 0.6100 61.00%
Fish aquatic toxicity + 0.9736 97.36%

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 98.12% 91.11%
CHEMBL253 P34972 Cannabinoid CB2 receptor 95.46% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.40% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.15% 94.45%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.10% 86.33%
CHEMBL221 P23219 Cyclooxygenase-1 90.03% 90.17%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.37% 95.56%
CHEMBL3401 O75469 Pregnane X receptor 86.89% 94.73%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 86.88% 85.14%
CHEMBL2581 P07339 Cathepsin D 85.04% 98.95%
CHEMBL3137262 O60341 LSD1/CoREST complex 84.79% 97.09%
CHEMBL340 P08684 Cytochrome P450 3A4 84.62% 91.19%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 82.20% 92.62%
CHEMBL3060 Q9Y345 Glycine transporter 2 81.88% 99.17%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 81.46% 99.23%
CHEMBL4224 P49759 Dual specificty protein kinase CLK1 80.74% 85.30%
CHEMBL1994 P08235 Mineralocorticoid receptor 80.63% 100.00%

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.
Acanthospermum australe

Cross-Links

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PubChem 163035401
LOTUS LTS0268893
wikiData Q104973261