alterporriol G/H

Details

• Internal ID: 080f1dbb-2f77-40d0-b7f1-ab9135bd4170
• Taxonomy: Benzenoids > Anthracenes > Anthraquinones > Hydroxyanthraquinones
• IUPAC Name: 1,7-dihydroxy-3-methoxy-6-methyl-2-[(5S,6R,7S,8R)-4,5,6,7,8-pentahydroxy-2-methoxy-7-methyl-9,10-dioxo-6,8-dihydro-5H-anthracen-1-yl]anthracene-9,10-dione
• SMILES (Canonical): CC1=CC2=C(C=C1O)C(=O)C3=C(C(=C(C=C3C2=O)OC)C4=C(C=C(C5=C4C(=O)C6=C(C5=O)C(C(C(C6O)(C)O)O)O)O)OC)O
• SMILES (Isomeric): CC1=CC2=C(C=C1O)C(=O)C3=C(C(=C(C=C3C2=O)OC)C4=C(C=C(C5=C4C(=O)C6=C(C5=O)[C@@H]([C@H]([C@@]([C@@H]6O)(C)O)O)O)O)OC)O
• InChI: InChI=1S/C32H26O13/c1-9-5-10-11(6-13(9)33)25(36)17-12(24(10)35)7-15(44-3)20(26(17)37)19-16(45-4)8-14(34)18-21(19)28(39)23-22(27(18)38)29(40)31(42)32(2,43)30(23)41/h5-8,29-31,33-34,37,40-43H,1-4H3/t29-,30+,31+,32-/m0/s1
• InChI Key: WNKYPOGUIDZODB-BVEPWEIPSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₃₂H₂₆O₁₃
• Molecular Weight: 618.50 g/mol
• Exact Mass: 618.13734088 g/mol
• Topological Polar Surface Area (TPSA): 228.00 Ų
• XlogP: 1.40

Synonyms

• CHEBI:65389
• Alterporriol G
• CHEMBL554993
• Alterporriol G and H (Atropisomers)
• BDBM50480482
• Q27133834

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	98.68%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.96%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	92.25%	89.00%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	91.21%	99.15%
CHEMBL2581	P07339	Cathepsin D	90.97%	98.95%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	89.39%	99.23%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.62%	94.45%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	87.62%	94.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.46%	86.33%
CHEMBL4208	P20618	Proteasome component C5	87.02%	90.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.54%	95.89%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	85.48%	96.09%
CHEMBL1937	Q92769	Histone deacetylase 2	84.91%	94.75%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	84.67%	91.07%
CHEMBL241	Q14432	Phosphodiesterase 3A	84.52%	92.94%
CHEMBL2535	P11166	Glucose transporter	84.22%	98.75%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	83.38%	93.03%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	81.45%	96.90%
CHEMBL1951	P21397	Monoamine oxidase A	81.11%	91.49%
CHEMBL2378	P30307	Dual specificity phosphatase Cdc25C	80.21%	96.67%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 42639664
• LOTUS: LTS0080361
• wikiData: Q27133834