methyl 4-[(2S)-2-hydroperoxy-7-methyl-3-methylidene-5-oxooct-6-enoxy]-3-methoxybenzoate

Details

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Internal ID 4053343a-a950-461d-9685-c7e9fd4a17ec
Taxonomy Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Methoxybenzoic acids and derivatives > M-methoxybenzoic acids and derivatives
IUPAC Name methyl 4-[(2S)-2-hydroperoxy-7-methyl-3-methylidene-5-oxooct-6-enoxy]-3-methoxybenzoate
SMILES (Canonical) CC(=CC(=O)CC(=C)C(COC1=C(C=C(C=C1)C(=O)OC)OC)OO)C
SMILES (Isomeric) CC(=CC(=O)CC(=C)[C@@H](COC1=C(C=C(C=C1)C(=O)OC)OC)OO)C
InChI InChI=1S/C19H24O7/c1-12(2)8-15(20)9-13(3)18(26-22)11-25-16-7-6-14(19(21)24-5)10-17(16)23-4/h6-8,10,18,22H,3,9,11H2,1-2,4-5H3/t18-/m1/s1
InChI Key MOOXEOIDEFSGSX-GOSISDBHSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C19H24O7
Molecular Weight 364.40 g/mol
Exact Mass 364.15220310 g/mol
Topological Polar Surface Area (TPSA) 91.30 Ų
XlogP 3.10
Atomic LogP (AlogP) 3.20
H-Bond Acceptor 7
H-Bond Donor 1
Rotatable Bonds 10

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of methyl 4-[(2S)-2-hydroperoxy-7-methyl-3-methylidene-5-oxooct-6-enoxy]-3-methoxybenzoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9583 95.83%
Caco-2 + 0.5770 57.70%
Blood Brain Barrier - 0.5250 52.50%
Human oral bioavailability + 0.5857 58.57%
Subcellular localzation Mitochondria 0.8721 87.21%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9090 90.90%
OATP1B3 inhibitior + 0.9375 93.75%
MATE1 inhibitior - 0.7200 72.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior + 0.7218 72.18%
P-glycoprotein inhibitior - 0.4912 49.12%
P-glycoprotein substrate + 0.5099 50.99%
CYP3A4 substrate + 0.5586 55.86%
CYP2C9 substrate - 0.7683 76.83%
CYP2D6 substrate - 0.8644 86.44%
CYP3A4 inhibition + 0.5875 58.75%
CYP2C9 inhibition - 0.5554 55.54%
CYP2C19 inhibition - 0.5000 50.00%
CYP2D6 inhibition - 0.8765 87.65%
CYP1A2 inhibition - 0.5591 55.91%
CYP2C8 inhibition + 0.6992 69.92%
CYP inhibitory promiscuity - 0.7942 79.42%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.7514 75.14%
Carcinogenicity (trinary) Non-required 0.6762 67.62%
Eye corrosion - 0.9756 97.56%
Eye irritation - 0.8084 80.84%
Skin irritation - 0.8004 80.04%
Skin corrosion - 0.9496 94.96%
Ames mutagenesis - 0.6800 68.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7409 74.09%
Micronuclear - 0.5552 55.52%
Hepatotoxicity - 0.5823 58.23%
skin sensitisation - 0.6412 64.12%
Respiratory toxicity - 0.5333 53.33%
Reproductive toxicity + 0.7444 74.44%
Mitochondrial toxicity - 0.6500 65.00%
Nephrotoxicity - 0.7687 76.87%
Acute Oral Toxicity (c) III 0.5636 56.36%
Estrogen receptor binding + 0.8106 81.06%
Androgen receptor binding + 0.5638 56.38%
Thyroid receptor binding + 0.5314 53.14%
Glucocorticoid receptor binding + 0.7042 70.42%
Aromatase binding - 0.5000 50.00%
PPAR gamma + 0.5471 54.71%
Honey bee toxicity - 0.8744 87.44%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity - 0.7366 73.66%
Fish aquatic toxicity + 0.9954 99.54%

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
CHEMBL1951 P21397 Monoamine oxidase A 96.48% 91.49%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.54% 96.09%
CHEMBL3060 Q9Y345 Glycine transporter 2 95.52% 99.17%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 95.38% 97.21%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 93.86% 96.00%
CHEMBL4208 P20618 Proteasome component C5 93.47% 90.00%
CHEMBL2535 P11166 Glucose transporter 91.76% 98.75%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.54% 86.33%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 91.08% 96.95%
CHEMBL1255126 O15151 Protein Mdm4 90.41% 90.20%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 88.23% 91.11%
CHEMBL2581 P07339 Cathepsin D 85.69% 98.95%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 83.52% 91.07%
CHEMBL3401 O75469 Pregnane X receptor 82.63% 94.73%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 82.39% 96.90%
CHEMBL1806 P11388 DNA topoisomerase II alpha 80.77% 89.00%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 80.18% 94.33%

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.
Trichocolea tomentella

Cross-Links

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PubChem 163053722
LOTUS LTS0111442
wikiData Q105169040