(2S,4S)-2,8,9-trihydroxy-6-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-anthracen-1-one

Details

• Internal ID: e0e0fa3e-9de6-49ed-950e-a4c35a9fa604
• Taxonomy: Benzenoids > Anthracenes
• IUPAC Name: (2S,4S)-2,8,9-trihydroxy-6-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-anthracen-1-one
• SMILES (Canonical): CC1=CC2=CC3=C(C(=O)C(CC3OC4C(C(C(C(O4)CO)O)O)O)O)C(=C2C(=C1)O)O
• SMILES (Isomeric): CC1=CC2=CC3=C(C(=O)[C@H](C[C@@H]3O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)C(=C2C(=C1)O)O
• InChI: InChI=1S/C21H24O10/c1-7-2-8-4-9-12(30-21-20(29)19(28)17(26)13(6-22)31-21)5-11(24)16(25)15(9)18(27)14(8)10(23)3-7/h2-4,11-13,17,19-24,26-29H,5-6H2,1H3/t11-,12-,13+,17+,19-,20+,21+/m0/s1
• InChI Key: QCGNGBJMORQDNM-RDABVDGISA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₂₄O₁₀
• Molecular Weight: 436.40 g/mol
• Exact Mass: 436.13694696 g/mol
• Topological Polar Surface Area (TPSA): 177.00 Ų
• XlogP: 0.20

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	98.97%	91.11%
CHEMBL2581	P07339	Cathepsin D	95.96%	98.95%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	94.67%	85.14%
CHEMBL1806	P11388	DNA topoisomerase II alpha	92.30%	89.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	92.03%	94.00%
CHEMBL215	P09917	Arachidonate 5-lipoxygenase	91.06%	92.68%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	90.81%	96.21%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.20%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.93%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.76%	95.56%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.52%	99.17%
CHEMBL3401	O75469	Pregnane X receptor	85.99%	94.73%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	84.96%	90.71%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.98%	99.23%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	82.31%	99.15%
CHEMBL4581	P52732	Kinesin-like protein 1	81.40%	93.18%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.83%	86.33%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.18%	95.89%

Plants that contains it

• Aloe vera

Cross-Links

• PubChem: 102316963
• LOTUS: LTS0256439
• wikiData: Q105218223