Glhygfihrknbbp-puooodevsa-

Details

• Internal ID: 1f388971-0b65-4d71-aeef-027881f735ab
• Taxonomy: Benzenoids > Anthracenes > Anthracenecarboxylic acids and derivatives > Anthracenecarboxylic acids
• IUPAC Name: 4-hydroxy-10-oxo-9-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9H-anthracene-2-carboxylic acid
• SMILES (Canonical): C1=CC2=C(C(=C1)OC3C(C(C(C(O3)CO)O)O)O)C(=O)C4=C(C2C5C(C(C(C(O5)CO)O)O)O)C=C(C=C4O)C(=O)O
• SMILES (Isomeric): C1=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[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C=C(C=C4O)C(=O)O
• InChI: InChI=1S/C27H30O15/c28-6-13-18(31)21(34)23(36)25(40-13)15-9-2-1-3-12(41-27-24(37)22(35)19(32)14(7-29)42-27)17(9)20(33)16-10(15)4-8(26(38)39)5-11(16)30/h1-5,13-15,18-19,21-25,27-32,34-37H,6-7H2,(H,38,39)/t13-,14-,15?,18-,19-,21+,22+,23-,24-,25+,27-/m1/s1
• InChI Key: GLHYGFIHRKNBBP-PUOOODEVSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₇H₃₀O₁₅
• Molecular Weight: 594.50 g/mol
• Exact Mass: 594.15847025 g/mol
• Topological Polar Surface Area (TPSA): 264.00 Ų
• XlogP: -1.50

Synonyms

• InChI=1/C27H30O15/c28-6-13-18(31)21(34)23(36)25(40-13)15-9-2-1-3-12(41-27-24(37)22(35)19(32)14(7-29)42-27)17(9)20(33)16-10(15)4-8(26(38)39)5-11(16)30/h1-5,13-15,18-19,21-25,27-32,34-37H,6-7H2,(H,38,39)/t13-,14-,15?,18-,19-,21+,22+,23-,24-,25+,27-/m1/s1

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	98.84%	91.11%
CHEMBL2581	P07339	Cathepsin D	95.16%	98.95%
CHEMBL220	P22303	Acetylcholinesterase	93.20%	94.45%
CHEMBL1806	P11388	DNA topoisomerase II alpha	92.47%	89.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.33%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.09%	86.33%
CHEMBL4040	P28482	MAP kinase ERK2	90.13%	83.82%
CHEMBL3194	P02766	Transthyretin	89.63%	90.71%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.40%	99.23%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.36%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	84.19%	96.09%
CHEMBL3401	O75469	Pregnane X receptor	83.54%	94.73%
CHEMBL2563	Q9UQL6	Histone deacetylase 5	82.40%	89.67%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	82.19%	96.21%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.94%	95.89%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	80.07%	96.00%

Plants that contains it

• Rheum officinale

Cross-Links

• PubChem: 11972449
• LOTUS: LTS0222746
• wikiData: Q105107005