(3S)-3,9-dihydroxy-8-methoxy-3-methyl-2,4-dihydroanthracen-1-one

Details

• Internal ID: 8e3d0626-61fd-475c-bb29-a0513c8a6b64
• Taxonomy: Benzenoids > Anthracenes
• IUPAC Name: (3S)-3,9-dihydroxy-8-methoxy-3-methyl-2,4-dihydroanthracen-1-one
• SMILES (Canonical): CC1(CC2=C(C(=O)C1)C(=C3C(=C2)C=CC=C3OC)O)O
• SMILES (Isomeric): C[C@@]1(CC2=C(C(=O)C1)C(=C3C(=C2)C=CC=C3OC)O)O
• InChI: InChI=1S/C16H16O4/c1-16(19)7-10-6-9-4-3-5-12(20-2)14(9)15(18)13(10)11(17)8-16/h3-6,18-19H,7-8H2,1-2H3/t16-/m0/s1
• InChI Key: LVSOUEJUPADCBE-INIZCTEOSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₁₆O₄
• Molecular Weight: 272.29 g/mol
• Exact Mass: 272.10485899 g/mol
• Topological Polar Surface Area (TPSA): 66.80 Ų
• XlogP: 2.60

Synonyms

There are no found synonyms.

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	99.25%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	95.73%	86.33%
CHEMBL2581	P07339	Cathepsin D	93.69%	98.95%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	93.25%	94.00%
CHEMBL2535	P11166	Glucose transporter	93.10%	98.75%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.09%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.97%	95.56%
CHEMBL3192	Q9BY41	Histone deacetylase 8	89.87%	93.99%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.22%	94.45%
CHEMBL1937	Q92769	Histone deacetylase 2	88.11%	94.75%
CHEMBL4306	P22460	Voltage-gated potassium channel subunit Kv1.5	87.50%	94.03%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	86.03%	85.14%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.16%	99.23%
CHEMBL2378	P30307	Dual specificity phosphatase Cdc25C	83.94%	96.67%
CHEMBL2146302	O94925	Glutaminase kidney isoform, mitochondrial	83.46%	100.00%
CHEMBL1255126	O15151	Protein Mdm4	82.12%	90.20%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	82.01%	96.21%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	81.99%	93.03%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	80.88%	99.15%
CHEMBL4208	P20618	Proteasome component C5	80.37%	90.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.20%	95.89%

Plants that contains it

• Aloe vera

Cross-Links

• PubChem: 163010273
• LOTUS: LTS0224811
• wikiData: Q105158031