Sterekunthal A

Details

• Internal ID: 5ad1bf10-e5be-48c7-a862-9ce8f6bceb94
• Taxonomy: Benzenoids > Anthracenes > Anthraquinones > Hydroxyanthraquinones
• IUPAC Name: (1S,2S)-7-hydroxy-1-methyl-9,10-dioxo-2-(3-oxobutyl)-2H-anthracene-1-carbaldehyde
• SMILES (Canonical): CC(=O)CCC1C=CC2=C(C1(C)C=O)C(=O)C3=C(C2=O)C=CC(=C3)O
• SMILES (Isomeric): CC(=O)CC[C@H]1C=CC2=C([C@@]1(C)C=O)C(=O)C3=C(C2=O)C=CC(=C3)O
• InChI: InChI=1S/C20H18O5/c1-11(22)3-4-12-5-7-15-17(20(12,2)10-21)19(25)16-9-13(23)6-8-14(16)18(15)24/h5-10,12,23H,3-4H2,1-2H3/t12-,20-/m0/s1
• InChI Key: DLOKNSHPNFRFJA-YUNKPMOVSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₁₈O₅
• Molecular Weight: 338.40 g/mol
• Exact Mass: 338.11542367 g/mol
• Topological Polar Surface Area (TPSA): 88.50 Ų
• XlogP: 1.50

Synonyms

• (1S,2S)-7-hydroxy-1-methyl-9,10-dioxo-2-(3-oxobutyl)-2H-anthracene-1-carbaldehyde
• 1-anthracenecarboxaldehyde, 1,2,9,10-tetrahydro-7-hydroxy-1-methyl-9,10-dioxo-2-(3-oxobutyl)-, (1S,2S)-
• 7-Hydroxy-1-methyl-9,10-dioxo-2-(3-oxo-butyl)-1,2,9,10-tetrahydro-anthracene-1-carbaldehyde
• InChI=1/C20H18O5/c1-11(22)3-4-12-5-7-15-17(20(12,2)10-21)19(25)16-9-13(23)6-8-14(16)18(15)24/h5-10,12,23H,3-4H2,1-2H3/t12-,20-/m0/s
• rel-(1R,2R)-7-hydroxy-1-methyl-9,10-dioxo-2-(3-oxobutyl)-1,2,9,10-tetrahydroanthracene-1-carbaldehyde

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.60%	91.11%
CHEMBL2581	P07339	Cathepsin D	98.28%	98.95%
CHEMBL4040	P28482	MAP kinase ERK2	95.07%	83.82%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.81%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.72%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	91.50%	89.00%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	91.02%	93.10%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.89%	99.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.01%	86.33%
CHEMBL340	P08684	Cytochrome P450 3A4	85.92%	91.19%
CHEMBL4208	P20618	Proteasome component C5	84.58%	90.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	84.10%	90.71%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	82.01%	93.40%
CHEMBL1937	Q92769	Histone deacetylase 2	81.43%	94.75%
CHEMBL2964	P36507	Dual specificity mitogen-activated protein kinase kinase 2	81.06%	80.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.00%	100.00%
CHEMBL3401	O75469	Pregnane X receptor	80.12%	94.73%

Plants that contains it

• Stereospermum kunthianum

Cross-Links

• PubChem: 636520
• LOTUS: LTS0096831
• wikiData: Q104984548