7-hydroxy-3-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-9,10-dione

Details

• Internal ID: 3cc6734d-7e5e-452f-b930-9dbea20af282
• Taxonomy: Benzenoids > Anthracenes > Anthraquinones > Hydroxyanthraquinones
• IUPAC Name: 7-hydroxy-3-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-9,10-dione
• SMILES (Canonical): CC1=CC2=C(C(=C1)OC3C(C(C(C(O3)CO)O)O)O)C(=O)C4=C(C2=O)C=CC(=C4)O
• SMILES (Isomeric): CC1=CC2=C(C(=C1)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C(=O)C4=C(C2=O)C=CC(=C4)O
• InChI: InChI=1S/C21H20O9/c1-8-4-12-15(17(25)11-6-9(23)2-3-10(11)16(12)24)13(5-8)29-21-20(28)19(27)18(26)14(7-22)30-21/h2-6,14,18-23,26-28H,7H2,1H3/t14-,18-,19+,20-,21-/m1/s1
• InChI Key: MVVTZOPGAUVSGV-LNCSSOGTSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₂₀O₉
• Molecular Weight: 416.40 g/mol
• Exact Mass: 416.11073221 g/mol
• Topological Polar Surface Area (TPSA): 154.00 Ų
• XlogP: 0.70

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
CHEMBL2581	P07339	Cathepsin D	98.91%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.29%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	96.28%	91.49%
CHEMBL1806	P11388	DNA topoisomerase II alpha	95.50%	89.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.84%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	94.04%	94.73%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	92.30%	96.21%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.51%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.72%	99.17%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	86.07%	95.89%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	85.14%	94.00%
CHEMBL226	P30542	Adenosine A1 receptor	84.69%	95.93%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	83.90%	90.93%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.81%	86.33%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.62%	95.89%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	82.59%	90.71%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.99%	99.23%
CHEMBL3359	P21462	Formyl peptide receptor 1	80.83%	93.56%
CHEMBL4581	P52732	Kinesin-like protein 1	80.59%	93.18%

Plants that contains it

• Picramnia latifolia

Cross-Links

• PubChem: 163188292
• LOTUS: LTS0168005
• wikiData: Q105173367