(2S)-4-hydroxy-2-(2-hydroxypropan-2-yl)-9-[(1S)-1-hydroxypropyl]-5-(2-methylpropanoyl)-2,3-dihydrofuro[2,3-f]chromen-7-one

Details

Top
Internal ID c5d1607f-9c6c-4391-be1c-4711b186ae01
Taxonomy Phenylpropanoids and polyketides > Coumarins and derivatives > Furanocoumarins > Angular furanocoumarins
IUPAC Name (2S)-4-hydroxy-2-(2-hydroxypropan-2-yl)-9-[(1S)-1-hydroxypropyl]-5-(2-methylpropanoyl)-2,3-dihydrofuro[2,3-f]chromen-7-one
SMILES (Canonical) CCC(C1=CC(=O)OC2=C(C(=C3CC(OC3=C12)C(C)(C)O)O)C(=O)C(C)C)O
SMILES (Isomeric) CC[C@@H](C1=CC(=O)OC2=C(C(=C3C[C@H](OC3=C12)C(C)(C)O)O)C(=O)C(C)C)O
InChI InChI=1S/C21H26O7/c1-6-12(22)10-8-14(23)28-20-15(10)19-11(7-13(27-19)21(4,5)26)18(25)16(20)17(24)9(2)3/h8-9,12-13,22,25-26H,6-7H2,1-5H3/t12-,13-/m0/s1
InChI Key ALFZPGQZISPNOG-STQMWFEESA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C21H26O7
Molecular Weight 390.40 g/mol
Exact Mass 390.16785316 g/mol
Topological Polar Surface Area (TPSA) 113.00 Ų
XlogP 2.40

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of (2S)-4-hydroxy-2-(2-hydroxypropan-2-yl)-9-[(1S)-1-hydroxypropyl]-5-(2-methylpropanoyl)-2,3-dihydrofuro[2,3-f]chromen-7-one

3D Structure

Top

ADMET Properties (via admetSAR 2)

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

Targets

Top

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 99.70% 91.11%
CHEMBL253 P34972 Cannabinoid CB2 receptor 98.94% 97.25%
CHEMBL2581 P07339 Cathepsin D 97.41% 98.95%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 97.24% 85.14%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.07% 94.45%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 95.55% 89.34%
CHEMBL3401 O75469 Pregnane X receptor 93.54% 94.73%
CHEMBL1806 P11388 DNA topoisomerase II alpha 89.71% 89.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 89.14% 90.71%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 87.41% 92.62%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 86.97% 96.77%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 85.32% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.17% 95.56%
CHEMBL3359 P21462 Formyl peptide receptor 1 84.85% 93.56%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 84.25% 94.00%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 83.54% 95.71%
CHEMBL3060 Q9Y345 Glycine transporter 2 82.53% 99.17%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 81.79% 100.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.76% 95.89%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 80.76% 96.47%

Plants that contains it

Top
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.
Mammea siamensis

Cross-Links

Top
PubChem 162848172
LOTUS LTS0133713
wikiData Q104914100