Sbmet

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	68dedbb3-251c-4c5e-89da-91ad7a090089
Taxonomy	Phenylpropanoids and polyketides > Flavonoids > Flavans > 3-prenylated flavans > 3-prenylated flavanones
IUPAC Name	(2S)-5,7-dihydroxy-2-[3-hydroxy-4-methoxy-5-(3-methylbut-2-enyl)phenyl]-2,3-dihydrochromen-4-one
SMILES (Canonical)	CC(=CCC1=C(C(=CC(=C1)C2CC(=O)C3=C(C=C(C=C3O2)O)O)O)OC)C
SMILES (Isomeric)	CC(=CCC1=C(C(=CC(=C1)[C@@H]2CC(=O)C3=C(C=C(C=C3O2)O)O)O)OC)C
InChI	InChI=1S/C21H22O6/c1-11(2)4-5-12-6-13(7-17(25)21(12)26-3)18-10-16(24)20-15(23)8-14(22)9-19(20)27-18/h4,6-9,18,22-23,25H,5,10H2,1-3H3/t18-/m0/s1
InChI Key	UYGBXGAZUCKDDV-SFHVURJKSA-N
Popularity	1 reference in papers

Physical and Chemical Properties

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Molecular Formula	C₂₁H₂₂O₆
Molecular Weight	370.40 g/mol
Exact Mass	370.14163842 g/mol
Topological Polar Surface Area (TPSA)	96.20 Å²
XlogP	4.30

Synonyms

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Sigmoidin B 3'-methyl ether

114340-00-0

(S)-2,3-Dihydro-5,7-dihydroxy-2-(4-hydroxy-3-methoxy-5-(3-methyl-2-butenyl)phenyl)-4H-1-benzopyran-4-one

2,3-Dihydro-5,7-dihydroxy-2-(4-hydroxy-5-methoxy-3-(3-methyl-2-butenyl)phenyl)-4H-1-benzopyran-4-one

4H-1-Benzopyran-4-one, 2,3-dihydro-5,7-dihydroxy-2-(4-hydroxy-3-methoxy-5-(3-methyl-2-butenyl)phenyl)-, (S)-

(2S)-5,7-dihydroxy-2-[3-hydroxy-4-methoxy-5-(3-methylbut-2-enyl)phenyl]-2,3-dihydrochromen-4-one

DTXSID70150708

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	99.61%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	96.36%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.09%	96.09%
CHEMBL1929	P47989	Xanthine dehydrogenase	94.07%	96.12%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	93.25%	85.14%
CHEMBL2581	P07339	Cathepsin D	90.26%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.10%	97.09%
CHEMBL215	P09917	Arachidonate 5-lipoxygenase	89.35%	92.68%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.66%	86.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.40%	99.17%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.81%	99.23%
CHEMBL4040	P28482	MAP kinase ERK2	86.93%	83.82%
CHEMBL3401	O75469	Pregnane X receptor	86.01%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.95%	95.56%
CHEMBL4208	P20618	Proteasome component C5	85.91%	90.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.36%	89.00%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	84.52%	92.62%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	83.14%	96.95%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	80.73%	94.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.72%	100.00%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	80.16%	93.40%

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.