(1S,6R,7R)-7-[(1S)-1,2-dihydroxyethyl]-6-hydroxy-1-(4-hydroxyphenyl)-4,8-dioxaspiro[4.4]nonane-3,9-dione

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Physical and Chemical Properties

Synonyms

2D Structure

3D Structure

ADMET Properties

Targets (proven and/or predicted)

Plants that contains it

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Details

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Internal ID	878a2be6-4abb-45c5-ade4-262dee717909
Taxonomy	Benzenoids > Phenols > 1-hydroxy-2-unsubstituted benzenoids
IUPAC Name	(4S,8R,9R)-8-[(1S)-1,2-dihydroxyethyl]-9-hydroxy-4-(4-hydroxyphenyl)-1,7-dioxaspiro[4.4]nonane-2,6-dione
SMILES (Canonical)	C1C(C2(C(C(OC2=O)C(CO)O)O)OC1=O)C3=CC=C(C=C3)O
SMILES (Isomeric)	C1[C@H](C2([C@@H]([C@H](OC2=O)[C@H](CO)O)O)OC1=O)C3=CC=C(C=C3)O
InChI	InChI=1S/C15H16O8/c16-6-10(18)12-13(20)15(14(21)22-12)9(5-11(19)23-15)7-1-3-8(17)4-2-7/h1-4,9-10,12-13,16-18,20H,5-6H2/t9-,10-,12+,13+,15?/m0/s1
InChI Key	JVCLQSJXGOABTC-IPNWIPTBSA-N
Popularity	13 references in papers

Physical and Chemical Properties

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Molecular Formula	C₁₅H₁₆O₈
Molecular Weight	324.28 g/mol
Exact Mass	324.08451746 g/mol
Topological Polar Surface Area (TPSA)	134.00 Å²
XlogP	-0.50

Synonyms

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DTXSID70952704

(1S,6R,7R)-7-[(1S)-1,2-dihydroxyethyl]-6-hydroxy-1-(4-hydroxyphenyl)-4,8-dioxaspiro[4.4]nonane-3,9-dione

A822756

(1S,6R,7R)-7-[(1S)-1,2-bis(oxidanyl)ethyl]-1-(4-hydroxyphenyl)-6-oxidanyl-4,8-dioxaspiro[4.4]nonane-3,9-dione

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
CHEMBL3137262	O60341	LSD1/CoREST complex	95.82%	97.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.39%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.95%	96.09%
CHEMBL2581	P07339	Cathepsin D	93.43%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.65%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.51%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.93%	89.00%
CHEMBL299	P17252	Protein kinase C alpha	84.82%	98.03%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	81.78%	85.14%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.51%	95.89%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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