CID 162816629

Details

• Internal ID: 36ee257b-5733-419a-affc-2de867e3556c
• Taxonomy: Benzenoids > Phenanthrenes and derivatives
• SMILES (Canonical): CC1=CC(=O)C2(C13C4=C(C(=CC(=C4)OC)O)C(=O)O3)C5=C6C7=C(C=C(C(=O)C7=C2O)O)OC(=C6C(=O)C=C5OC)O
• SMILES (Isomeric): CC1=CC(=O)C2(C13C4=C(C(=CC(=C4)OC)O)C(=O)O3)C5=C6C7=C(C=C(C(=O)C7=C2O)O)OC(=C6C(=O)C=C5OC)O
• InChI: InChI=1S/C29H18O12/c1-9-4-17(33)28(29(9)11-5-10(38-2)6-12(30)18(11)27(37)41-29)23-16(39-3)7-13(31)19-21(23)20-15(40-26(19)36)8-14(32)24(34)22(20)25(28)35/h4-8,30,32,35-36H,1-3H3
• InChI Key: JZRVHFKTEMJGIG-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₉H₁₈O₁₂
• Molecular Weight: 558.40 g/mol
• Exact Mass: 558.07982601 g/mol
• Topological Polar Surface Area (TPSA): 186.00 Ų
• XlogP: 1.10

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	99.20%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	96.48%	95.56%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	95.77%	94.00%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	94.38%	99.15%
CHEMBL3192	Q9BY41	Histone deacetylase 8	93.93%	93.99%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	92.91%	85.14%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	91.28%	99.23%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.69%	89.00%
CHEMBL2535	P11166	Glucose transporter	90.41%	98.75%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.97%	86.33%
CHEMBL4208	P20618	Proteasome component C5	88.45%	90.00%
CHEMBL3401	O75469	Pregnane X receptor	87.90%	94.73%
CHEMBL4306	P22460	Voltage-gated potassium channel subunit Kv1.5	87.06%	94.03%
CHEMBL2581	P07339	Cathepsin D	86.96%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.26%	94.45%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	83.34%	91.07%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.28%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	82.82%	96.09%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	80.62%	97.14%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	80.06%	95.50%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 162816629
• LOTUS: LTS0183937
• wikiData: Q104170036