2',3'-Epoxyisocapnolactone

Details

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Internal ID 14787cd0-a1d6-4da9-9d38-ceaf11e6fa80
Taxonomy Phenylpropanoids and polyketides > Coumarins and derivatives
IUPAC Name 7-[[(2S,3S)-3-methyl-3-[[(2S)-4-methylidene-5-oxooxolan-2-yl]methyl]oxiran-2-yl]methoxy]chromen-2-one
SMILES (Canonical) CC1(C(O1)COC2=CC3=C(C=C2)C=CC(=O)O3)CC4CC(=C)C(=O)O4
SMILES (Isomeric) C[C@@]1([C@@H](O1)COC2=CC3=C(C=C2)C=CC(=O)O3)C[C@@H]4CC(=C)C(=O)O4
InChI InChI=1S/C19H18O6/c1-11-7-14(23-18(11)21)9-19(2)16(25-19)10-22-13-5-3-12-4-6-17(20)24-15(12)8-13/h3-6,8,14,16H,1,7,9-10H2,2H3/t14-,16-,19-/m0/s1
InChI Key BSQOZNKTJBOYCC-QOKNQOGYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C19H18O6
Molecular Weight 342.30 g/mol
Exact Mass 342.11033829 g/mol
Topological Polar Surface Area (TPSA) 74.40 Ų
XlogP 2.80

Synonyms

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4H-1-benzopyran-4-one, 2-(3,4-dihydroxyphenyl)-7,8-dihydroxy-3,5-dimethoxy-
7-[3-Methyl-3-(3-methylene-4-oxo-cyclopentylmethyl)-oxiranylmethoxy]-chromen-2-one
7-[((2S,3S)-3-methyl-3-{[(2S)-4-methylene-5-oxotetrahydrofuran-2-yl]methyl}oxiran-2-yl)methoxy]-2H-chromen-2-one (non-preferred name)
InChI=1/C19H18O6/c1-11-7-14(23-18(11)21)9-19(2)16(25-19)10-22-13-5-3-12-4-6-17(20)24-15(12)8-13/h3-6,8,14,16H,1,7,9-10H2,2H3/t14-,16-,19-/m0/s

2D Structure

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2D Structure of 2',3'-Epoxyisocapnolactone

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
CHEMBL2039 P27338 Monoamine oxidase B 99.18% 92.51%
CHEMBL1951 P21397 Monoamine oxidase A 98.57% 91.49%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.52% 91.11%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 96.66% 94.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.14% 97.09%
CHEMBL2581 P07339 Cathepsin D 92.53% 98.95%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.56% 86.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.29% 95.56%
CHEMBL3401 O75469 Pregnane X receptor 87.69% 94.73%
CHEMBL3060 Q9Y345 Glycine transporter 2 87.68% 99.17%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 87.48% 99.23%
CHEMBL4208 P20618 Proteasome component C5 86.70% 90.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.42% 95.89%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 80.77% 96.09%

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.
Micromelum minutum

Cross-Links

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PubChem 637381
LOTUS LTS0193804
wikiData Q104945379