(R)-3,6a-Dimethyl-9-[(S)-2-methyl-1-oxododecyl]-6H-furo[2,3-h]-2-benzopyran-6,8(6aH)-dione

Details

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Internal ID 49362790-690b-45fe-83fa-5a702c592c0d
Taxonomy Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols > Annonaceous acetogenins
IUPAC Name 3,6a-dimethyl-9-(2-methyldodecanoyl)furo[2,3-h]isochromene-6,8-dione
SMILES (Canonical) CCCCCCCCCCC(C)C(=O)C1=C2C3=COC(=CC3=CC(=O)C2(OC1=O)C)C
SMILES (Isomeric) CCCCCCCCCCC(C)C(=O)C1=C2C3=COC(=CC3=CC(=O)C2(OC1=O)C)C
InChI InChI=1S/C26H34O5/c1-5-6-7-8-9-10-11-12-13-17(2)24(28)22-23-20-16-30-18(3)14-19(20)15-21(27)26(23,4)31-25(22)29/h14-17H,5-13H2,1-4H3
InChI Key VWGYSDWIZCHBOH-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C26H34O5
Molecular Weight 426.50 g/mol
Exact Mass 426.24062418 g/mol
Topological Polar Surface Area (TPSA) 69.70 Ų
XlogP 5.90

Synonyms

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(R)-3,6a-Dimethyl-9-[(S)-2-methyl-1-oxododecyl]-6H-furo[2,3-h]-2-benzopyran-6,8(6aH)-dione

2D Structure

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2D Structure of (R)-3,6a-Dimethyl-9-[(S)-2-methyl-1-oxododecyl]-6H-furo[2,3-h]-2-benzopyran-6,8(6aH)-dione

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
No predicted properties yet!

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
CHEMBL2265 P23141 Acyl coenzyme A:cholesterol acyltransferase 99.20% 85.94%
CHEMBL230 P35354 Cyclooxygenase-2 98.85% 89.63%
CHEMBL2581 P07339 Cathepsin D 97.06% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.21% 91.11%
CHEMBL4040 P28482 MAP kinase ERK2 93.94% 83.82%
CHEMBL3401 O75469 Pregnane X receptor 92.41% 94.73%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.21% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 89.61% 96.09%
CHEMBL3060 Q9Y345 Glycine transporter 2 88.74% 99.17%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 88.25% 92.86%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 87.03% 94.80%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.00% 95.56%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 86.60% 97.29%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.51% 86.33%
CHEMBL3359 P21462 Formyl peptide receptor 1 86.33% 93.56%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 85.63% 99.23%
CHEMBL253 P34972 Cannabinoid CB2 receptor 84.60% 97.25%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 84.43% 96.47%
CHEMBL3976 Q9UHL4 Dipeptidyl peptidase II 84.17% 92.29%
CHEMBL2996 Q05655 Protein kinase C delta 84.04% 97.79%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 83.46% 90.71%
CHEMBL299 P17252 Protein kinase C alpha 83.36% 98.03%
CHEMBL1806 P11388 DNA topoisomerase II alpha 83.26% 89.00%
CHEMBL2885 P07451 Carbonic anhydrase III 80.99% 87.45%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 80.38% 100.00%
CHEMBL221 P23219 Cyclooxygenase-1 80.26% 90.17%

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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Cross-Links

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PubChem 75309404
LOTUS LTS0140612
wikiData Q104199843