tanariflavanone D

Details

• Internal ID: 7ba74554-f962-47c2-8f53-e8943644d91e
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavans > 6-prenylated flavans > 6-prenylated flavanones
• IUPAC Name: (2S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-[(2E)-6-hydroxy-3,7-dimethylocta-2,7-dienyl]-2,3-dihydrochromen-4-one
• SMILES (Canonical): CC(=C)C(CCC(=CCC1=C(C2=C(C=C1O)OC(CC2=O)C3=CC(=C(C=C3)O)O)O)C)O
• SMILES (Isomeric): CC(=C)C(CC/C(=C/CC1=C(C2=C(C=C1O)O[C@@H](CC2=O)C3=CC(=C(C=C3)O)O)O)/C)O
• InChI: InChI=1S/C25H28O7/c1-13(2)17(26)8-5-14(3)4-7-16-19(28)11-23-24(25(16)31)21(30)12-22(32-23)15-6-9-18(27)20(29)10-15/h4,6,9-11,17,22,26-29,31H,1,5,7-8,12H2,2-3H3/b14-4+/t17?,22-/m0/s1
• InChI Key: VALTWXVTFHGVHS-ILVSVAAVSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₅H₂₈O₇
• Molecular Weight: 440.50 g/mol
• Exact Mass: 440.18350323 g/mol
• Topological Polar Surface Area (TPSA): 127.00 Ų
• XlogP: 4.80

Synonyms

• CHEBI:66191
• (2S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-((2E)-6-hydroxy-3,7-dimethylocta-2,7-dienyl)-2,3-dihydrochromen-4-one
• (2S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-[(2E)-6-hydroxy-3,7-dimethylocta-2,7-dienyl]-2,3-dihydrochromen-4-one
• RefChem:932552
• GlyTouCan:G39343JN
• G39343JN
• CHEMBL499116
• DTXSID501103400
• BDBM50278902
• 856680-01-8
• Q27134726
• (2S)-5,7,3',4'-tetrahydroxy-6-(6-hydroxy-3,7-dimethylocta-2',7'-dienyl)-flavanone
• (2S)-2-(3,4-Dihydroxyphenyl)-2,3-dihydro-5,7-dihydroxy-6-[(2E)-6-hydroxy-3,7-dimethyl-2,7-octadien-1-yl]-4H-1-benzopyran-4-one
• (2S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-[(2E)-6-hydroxy-3,7-dimethylocta-2,7-dien-1-yl]-2,3-dihydro-4H-chromen-4-one

2D Structure

ADMET Properties (via admetSAR 2)

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

Targets

Proven Targets:

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	99.75%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	97.34%	91.49%
CHEMBL2581	P07339	Cathepsin D	96.73%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.30%	94.45%
CHEMBL215	P09917	Arachidonate 5-lipoxygenase	94.63%	92.68%
CHEMBL3401	O75469	Pregnane X receptor	93.49%	94.73%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	93.34%	85.14%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.04%	96.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	91.94%	89.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.05%	97.09%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	90.63%	90.71%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.34%	95.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.18%	99.23%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	85.14%	99.15%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.32%	99.17%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	84.04%	94.80%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.78%	95.89%
CHEMBL3004	P33527	Multidrug resistance-associated protein 1	82.05%	96.37%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.61%	100.00%
CHEMBL2553	Q15418	Ribosomal protein S6 kinase alpha 1	81.48%	85.11%

Plants that contains it

• Macaranga tanarius

Cross-Links

• PubChem: 11247668
• NPASS: NPC321779
• ChEMBL: CHEMBL499116
• LOTUS: LTS0247181
• wikiData: Q27134726