(R)-Shinanolone

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	e27469b2-e785-4794-9a1f-831e28aafd03
Taxonomy	Benzenoids > Tetralins
IUPAC Name	4,8-dihydroxy-6-methyl-3,4-dihydro-2H-naphthalen-1-one
SMILES (Canonical)	CC1=CC2=C(C(=O)CCC2O)C(=C1)O
SMILES (Isomeric)	CC1=CC2=C(C(=O)CCC2O)C(=C1)O
InChI	InChI=1S/C11H12O3/c1-6-4-7-8(12)2-3-9(13)11(7)10(14)5-6/h4-5,8,12,14H,2-3H2,1H3
InChI Key	JOCZVRFSKAUXRP-UHFFFAOYSA-N
Popularity	1 reference in papers

Physical and Chemical Properties

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Molecular Formula	C₁₁H₁₂O₃
Molecular Weight	192.21 g/mol
Exact Mass	192.078644241 g/mol
Topological Polar Surface Area (TPSA)	57.50 Å²
XlogP	1.50

Synonyms

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CHEMBL3884255

JOCZVRFSKAUXRP-UHFFFAOYSA-

CHEBI:172433

4,8-dihydroxy-6-methyl-1,2,3,4-tetrahydronaphthalen-1-one

4,8-DIHYDROXY-6-METHYL-3,4-DIHYDRO-2H-NAPHTHALEN-1-ONE

InChI=1/C11H12O3/c1-6-4-7-8(12)2-3-9(13)11(7)10(14)5-6/h4-5,8,12,14H,2-3H2,1H3

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	96.87%	91.11%
CHEMBL2581	P07339	Cathepsin D	93.71%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.42%	95.56%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	87.80%	93.40%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	87.46%	90.71%
CHEMBL1951	P21397	Monoamine oxidase A	87.44%	91.49%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	87.22%	93.03%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.14%	99.23%
CHEMBL2041	P07949	Tyrosine-protein kinase receptor RET	86.27%	91.79%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.60%	89.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.72%	95.89%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.68%	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.