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methyl 2-[3-[(3E,5E)-7-(5-hydroxy-3-oxo-1,2-dihydropyrrol-4-yl)-4-methyl-7-oxohepta-3,5-dien-2-yl]-1,4-dimethyl-6-oxospiro[2,9-dioxabicyclo[3.3.1]nonane-8,3'-oxirane]-2'-yl]propanoate

Table of Contents

Details
Physical and Chemical Properties
Synonyms
2D Structure
3D Structure
ADMET Properties
Targets (proven and/or predicted)
Plants that contains it
Cross-Links

Details

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Internal ID 2d80bf47-a58b-4271-9f25-389493cb6f52
Taxonomy Organic oxygen compounds > Organooxygen compounds > Ethers > Acetals > Ketals
IUPAC Name methyl 2-[3-[(3E,5E)-7-(5-hydroxy-3-oxo-1,2-dihydropyrrol-4-yl)-4-methyl-7-oxohepta-3,5-dien-2-yl]-1,4-dimethyl-6-oxospiro[2,9-dioxabicyclo[3.3.1]nonane-8,3'-oxirane]-2'-yl]propanoate
SMILES (Canonical) CC1C2C(=O)CC3(C(O3)C(C)C(=O)OC)C(O2)(OC1C(C)C=C(C)C=CC(=O)C4=C(NCC4=O)O)C
SMILES (Isomeric) CC1C2C(=O)CC3(C(O3)C(C)C(=O)OC)C(O2)(OC1C(C)/C=C(\C)/C=C/C(=O)C4=C(NCC4=O)O)C
InChI InChI=1S/C26H33NO9/c1-12(7-8-16(28)19-18(30)11-27-23(19)31)9-13(2)20-14(3)21-17(29)10-26(25(5,34-20)35-21)22(36-26)15(4)24(32)33-6/h7-9,13-15,20-22,27,31H,10-11H2,1-6H3/b8-7+,12-9+
InChI Key BVRFKRRTEUQPDN-ANKZSMJWSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C26H33NO9
Molecular Weight 503.50 g/mol
Exact Mass 503.21553163 g/mol
Topological Polar Surface Area (TPSA) 141.00 Ų
XlogP 2.90
Atomic LogP (AlogP) 1.69
H-Bond Acceptor 10
H-Bond Donor 2
Rotatable Bonds 7

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of methyl 2-[3-[(3E,5E)-7-(5-hydroxy-3-oxo-1,2-dihydropyrrol-4-yl)-4-methyl-7-oxohepta-3,5-dien-2-yl]-1,4-dimethyl-6-oxospiro[2,9-dioxabicyclo[3.3.1]nonane-8,3'-oxirane]-2'-yl]propanoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8375 83.75%
Caco-2 - 0.7095 70.95%
Blood Brain Barrier - 0.5500 55.00%
Human oral bioavailability - 0.6286 62.86%
Subcellular localzation Mitochondria 0.5395 53.95%
OATP2B1 inhibitior - 0.7178 71.78%
OATP1B1 inhibitior + 0.8634 86.34%
OATP1B3 inhibitior + 0.9351 93.51%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.9836 98.36%
P-glycoprotein inhibitior + 0.7867 78.67%
P-glycoprotein substrate + 0.7060 70.60%
CYP3A4 substrate + 0.6975 69.75%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8889 88.89%
CYP3A4 inhibition - 0.8798 87.98%
CYP2C9 inhibition - 0.7895 78.95%
CYP2C19 inhibition - 0.7999 79.99%
CYP2D6 inhibition - 0.9187 91.87%
CYP1A2 inhibition - 0.7556 75.56%
CYP2C8 inhibition + 0.5666 56.66%
CYP inhibitory promiscuity - 0.7723 77.23%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.4686 46.86%
Eye corrosion - 0.9836 98.36%
Eye irritation - 0.9364 93.64%
Skin irritation - 0.7514 75.14%
Skin corrosion - 0.9179 91.79%
Ames mutagenesis + 0.5446 54.46%
Human Ether-a-go-go-Related Gene inhibition - 0.3997 39.97%
Micronuclear + 0.7200 72.00%
Hepatotoxicity + 0.5533 55.33%
skin sensitisation - 0.8232 82.32%
Respiratory toxicity + 0.6333 63.33%
Reproductive toxicity + 0.8778 87.78%
Mitochondrial toxicity + 0.9000 90.00%
Nephrotoxicity - 0.7797 77.97%
Acute Oral Toxicity (c) III 0.5103 51.03%
Estrogen receptor binding + 0.8209 82.09%
Androgen receptor binding + 0.7270 72.70%
Thyroid receptor binding + 0.5919 59.19%
Glucocorticoid receptor binding + 0.7984 79.84%
Aromatase binding + 0.7256 72.56%
PPAR gamma + 0.7589 75.89%
Honey bee toxicity - 0.6807 68.07%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity + 0.5100 51.00%
Fish aquatic toxicity - 0.5000 50.00%

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 99.36% 91.11%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 98.52% 85.14%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.69% 96.09%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 92.42% 93.10%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.21% 94.45%
CHEMBL253 P34972 Cannabinoid CB2 receptor 91.67% 97.25%
CHEMBL2581 P07339 Cathepsin D 91.33% 98.95%
CHEMBL1806 P11388 DNA topoisomerase II alpha 91.15% 89.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 90.41% 99.23%
CHEMBL340 P08684 Cytochrome P450 3A4 89.30% 91.19%
CHEMBL299 P17252 Protein kinase C alpha 89.30% 98.03%
CHEMBL1937 Q92769 Histone deacetylase 2 88.93% 94.75%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.40% 95.56%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 86.72% 91.07%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 85.51% 95.71%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 85.08% 92.88%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 84.87% 97.14%
CHEMBL3976 Q9UHL4 Dipeptidyl peptidase II 84.86% 92.29%
CHEMBL255 P29275 Adenosine A2b receptor 84.38% 98.59%
CHEMBL236 P41143 Delta opioid receptor 81.01% 99.35%
CHEMBL3060 Q9Y345 Glycine transporter 2 80.53% 99.17%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 6443588
LOTUS LTS0127993
wikiData Q105101665