Gnetinc

Details

Physical and Chemical Properties

Synonyms

2D Structure

3D Structure

ADMET Properties

Targets (proven and/or predicted)

Plants that contains it

Cross-Links

Details

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Internal ID	521126e3-c53e-413b-9b6e-f56e007e5c62
Taxonomy	Phenylpropanoids and polyketides > 2-arylbenzofuran flavonoids
IUPAC Name	5-[(2R,3R)-4-hydroxy-2-(4-hydroxyphenyl)-6-[(E)-2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofuran-3-yl]benzene-1,3-diol
SMILES (Canonical)	C1=CC(=CC=C1C=CC2=CC(=C3C(C(OC3=C2)C4=CC=C(C=C4)O)C5=CC(=CC(=C5)O)O)O)O
SMILES (Isomeric)	C1=CC(=CC=C1/C=C/C2=CC(=C3[C@H]([C@@H](OC3=C2)C4=CC=C(C=C4)O)C5=CC(=CC(=C5)O)O)O)O
InChI	InChI=1S/C28H22O6/c29-20-7-3-16(4-8-20)1-2-17-11-24(33)27-25(12-17)34-28(18-5-9-21(30)10-6-18)26(27)19-13-22(31)15-23(32)14-19/h1-15,26,28-33H/b2-1+/t26-,28+/m1/s1
InChI Key	KVGHRSAHESCTFR-PXXWLXOCSA-N
Popularity	13 references in papers

Physical and Chemical Properties

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Molecular Formula	C₂₈H₂₂O₆
Molecular Weight	454.50 g/mol
Exact Mass	454.14163842 g/mol
Topological Polar Surface Area (TPSA)	110.00 Å²
XlogP	5.40

Synonyms

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GNETINC

SCHEMBL22895127

2D Structure

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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	98.27%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	97.70%	91.49%
CHEMBL3194	P02766	Transthyretin	93.76%	90.71%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.86%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	91.08%	89.00%
CHEMBL3401	O75469	Pregnane X receptor	86.87%	94.73%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.02%	97.09%
CHEMBL3192	Q9BY41	Histone deacetylase 8	82.67%	93.99%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	80.94%	96.00%
CHEMBL4040	P28482	MAP kinase ERK2	80.08%	83.82%

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.

Cyphostemma crotalarioides