(4S,5S,8R,9S)-8-[(1S)-1,2-dihydroxyethyl]-9-hydroxy-4-(4-hydroxyphenyl)-1,7-dioxaspiro[4.4]nonane-2,6-dione

Details

• Internal ID: c9b9e613-6898-4ecc-b87f-7e8c6efac1ad
• Taxonomy: Benzenoids > Phenols > 1-hydroxy-2-unsubstituted benzenoids
• IUPAC Name: (4S,5S,8R,9S)-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]([C@@]2([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-KKQCIPQASA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

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

Synonyms

• CHEMBL1979330
• NSC106976
• NSC-106976
• NCI60_000167

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
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

• Krameria erecta

Cross-Links

• PubChem: 6711168
• LOTUS: LTS0089821
• wikiData: Q105135598