CID 139588907

Details

• Internal ID: d7167000-f40c-4a04-9298-b95c2afa3e4b
• Taxonomy: Benzenoids > Anthracenes > Anthraquinones
• IUPAC Name: (2R,3S,4R,6S,7R,14S)-2,3,20,23,27-pentahydroxy-6-methoxy-4-methyl-15-azaheptacyclo[14.12.0.02,7.03,14.08,13.017,26.019,24]octacosa-1(28),8,10,12,16,19,21,23,26-nonaene-5,18,25-trione
• SMILES (Canonical): CC1C(=O)C(C2C3=CC=CC=C3C4C1(C2(C5=CC(=C6C(=C5N4)C(=O)C7=C(C=CC(=C7C6=O)O)O)O)O)O)OC
• SMILES (Isomeric): C[C@H]1C(=O)[C@H]([C@H]2C3=CC=CC=C3[C@H]4[C@@]1([C@@]2(C5=CC(=C6C(=C5N4)C(=O)C7=C(C=CC(=C7C6=O)O)O)O)O)O)OC
• InChI: InChI=1S/C29H23NO9/c1-10-23(34)26(39-2)21-11-5-3-4-6-12(11)27-28(10,37)29(21,38)13-9-16(33)19-20(22(13)30-27)25(36)18-15(32)8-7-14(31)17(18)24(19)35/h3-10,21,26-27,30-33,37-38H,1-2H3/t10-,21+,26-,27-,28-,29-/m0/s1
• InChI Key: TWXUSMDIRAXPQG-KDCWEZLQSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₉H₂₃NO₉
• Molecular Weight: 529.50 g/mol
• Exact Mass: 529.13728131 g/mol
• Topological Polar Surface Area (TPSA): 174.00 Ų
• XlogP: 2.20

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	99.13%	91.11%
CHEMBL2581	P07339	Cathepsin D	94.73%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.69%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.98%	94.45%
CHEMBL1937	Q92769	Histone deacetylase 2	91.02%	94.75%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	90.38%	93.03%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.28%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.84%	86.33%
CHEMBL4208	P20618	Proteasome component C5	87.61%	90.00%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	87.13%	99.15%
CHEMBL301	P24941	Cyclin-dependent kinase 2	85.85%	91.23%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	84.46%	82.69%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.16%	99.23%
CHEMBL3401	O75469	Pregnane X receptor	82.55%	94.73%
CHEMBL1966	Q02127	Dihydroorotate dehydrogenase	81.97%	96.09%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139588907
• LOTUS: LTS0073457
• wikiData: Q104401882