(r)-Phenyl(2,4,6-trihydroxy-3-(2-hydroxy-7-methyl-3-methyleneoct-6-en-1-yl)phenyl)methanone

Details

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Internal ID 5bedbcb7-21c5-43d3-9093-1ec8e734b3bf
Taxonomy Benzenoids > Benzene and substituted derivatives > Benzophenones
IUPAC Name phenyl-[2,4,6-trihydroxy-3-[(2R)-2-hydroxy-7-methyl-3-methylideneoct-6-enyl]phenyl]methanone
SMILES (Canonical) CC(=CCCC(=C)C(CC1=C(C(=C(C=C1O)O)C(=O)C2=CC=CC=C2)O)O)C
SMILES (Isomeric) CC(=CCCC(=C)[C@@H](CC1=C(C(=C(C=C1O)O)C(=O)C2=CC=CC=C2)O)O)C
InChI InChI=1S/C23H26O5/c1-14(2)8-7-9-15(3)18(24)12-17-19(25)13-20(26)21(23(17)28)22(27)16-10-5-4-6-11-16/h4-6,8,10-11,13,18,24-26,28H,3,7,9,12H2,1-2H3/t18-/m1/s1
InChI Key VGLKZKNLQQGYHR-GOSISDBHSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C23H26O5
Molecular Weight 382.40 g/mol
Exact Mass 382.17802393 g/mol
Topological Polar Surface Area (TPSA) 98.00 Ų
XlogP 5.50

Synonyms

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(r)-phenyl(2,4,6-trihydroxy-3-(2-hydroxy-7-methyl-3-methyleneoct-6-en-1-yl)phenyl)methanone

2D Structure

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2D Structure of (r)-Phenyl(2,4,6-trihydroxy-3-(2-hydroxy-7-methyl-3-methyleneoct-6-en-1-yl)phenyl)methanone

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.37% 91.11%
CHEMBL2581 P07339 Cathepsin D 97.04% 98.95%
CHEMBL221 P23219 Cyclooxygenase-1 91.59% 90.17%
CHEMBL3401 O75469 Pregnane X receptor 91.42% 94.73%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.04% 86.33%
CHEMBL3060 Q9Y345 Glycine transporter 2 88.69% 99.17%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 88.39% 95.50%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.52% 95.56%
CHEMBL4208 P20618 Proteasome component C5 83.33% 90.00%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 83.01% 94.62%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 81.24% 100.00%

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.
Tovomita longifolia

Cross-Links

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PubChem 11703642
LOTUS LTS0179463
wikiData Q105285866