(3R)-6-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3,8,9-trihydroxy-3-methyl-2,4-dihydroanthracen-1-one

Details

• Internal ID: c20ba2e6-e380-4e34-bf77-b19109a81841
• Taxonomy: Benzenoids > Anthracenes
• IUPAC Name: (3R)-6-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3,8,9-trihydroxy-3-methyl-2,4-dihydroanthracen-1-one
• SMILES (Canonical): CC(=CCCC(=CCOC1=CC(=C2C(=C1)C=C3CC(CC(=O)C3=C2O)(C)O)O)C)C
• SMILES (Isomeric): CC(=CCC/C(=C/COC1=CC(=C2C(=C1)C=C3C[C@@](CC(=O)C3=C2O)(C)O)O)/C)C
• InChI: InChI=1S/C25H30O5/c1-15(2)6-5-7-16(3)8-9-30-19-11-17-10-18-13-25(4,29)14-21(27)23(18)24(28)22(17)20(26)12-19/h6,8,10-12,26,28-29H,5,7,9,13-14H2,1-4H3/b16-8+/t25-/m1/s1
• InChI Key: KZPCPZBBGCTGCN-XEKMFBJFSA-N
• Popularity: 9 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₅H₃₀O₅
• Molecular Weight: 410.50 g/mol
• Exact Mass: 410.20932405 g/mol
• Topological Polar Surface Area (TPSA): 87.00 Ų
• XlogP: 5.70

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	99.74%	91.11%
CHEMBL215	P09917	Arachidonate 5-lipoxygenase	98.55%	92.68%
CHEMBL1937	Q92769	Histone deacetylase 2	96.74%	94.75%
CHEMBL2581	P07339	Cathepsin D	95.23%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.94%	94.45%
CHEMBL4208	P20618	Proteasome component C5	94.07%	90.00%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	93.59%	93.10%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.35%	86.33%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	92.34%	99.15%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.66%	99.17%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	90.65%	89.34%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.38%	96.09%
CHEMBL3401	O75469	Pregnane X receptor	87.20%	94.73%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	86.94%	94.00%
CHEMBL241	Q14432	Phosphodiesterase 3A	85.53%	92.94%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	84.68%	91.07%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.89%	95.56%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.68%	95.89%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	81.49%	85.14%
CHEMBL1951	P21397	Monoamine oxidase A	81.37%	91.49%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.01%	99.23%

Plants that contains it

• Cratoxylum formosum
• Psorospermum aurantiacum
• Psorospermum febrifugum
• Psorospermum glaberrimum
• Psorospermum orientale
• Psorospermum tenuifolium

Cross-Links

• PubChem: 162935401
• LOTUS: LTS0134435
• wikiData: Q105148377