Prunus inhibitor A

Details

• Internal ID: 3d48ed60-def8-4a84-8606-a5461291376a
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Biflavonoids and polyflavonoids
• IUPAC Name: (1R,5R,6S,13S,21S)-5,13-bis(4-hydroxyphenyl)-4,12,14-trioxapentacyclo[11.7.1.02,11.03,8.015,20]henicosa-2(11),3(8),9,15,17,19-hexaene-6,9,17,19,21-pentol
• SMILES (Canonical): C1C(C(OC2=C1C(=CC3=C2C4C(C(O3)(OC5=CC(=CC(=C45)O)O)C6=CC=C(C=C6)O)O)O)C7=CC=C(C=C7)O)O
• SMILES (Isomeric): C1[C@@H]([C@H](OC2=C1C(=CC3=C2[C@@H]4[C@@H]([C@](O3)(OC5=CC(=CC(=C45)O)O)C6=CC=C(C=C6)O)O)O)C7=CC=C(C=C7)O)O
• InChI: InChI=1S/C30H24O10/c31-15-5-1-13(2-6-15)27-21(36)11-18-19(34)12-23-25(28(18)38-27)26-24-20(35)9-17(33)10-22(24)39-30(40-23,29(26)37)14-3-7-16(32)8-4-14/h1-10,12,21,26-27,29,31-37H,11H2/t21-,26+,27+,29-,30-/m0/s1
• InChI Key: LQRHGTVFFPMWCG-LQBIBLAPSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₂₄O₁₀
• Molecular Weight: 544.50 g/mol
• Exact Mass: 544.13694696 g/mol
• Topological Polar Surface Area (TPSA): 169.00 Ų
• XlogP: 3.10

Synonyms

• NSC600085

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	99.35%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.24%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.59%	97.09%
CHEMBL2581	P07339	Cathepsin D	91.25%	98.95%
CHEMBL233	P35372	Mu opioid receptor	91.17%	97.93%
CHEMBL236	P41143	Delta opioid receptor	89.87%	99.35%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.77%	89.00%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	89.16%	93.40%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.25%	94.45%
CHEMBL4040	P28482	MAP kinase ERK2	84.91%	83.82%
CHEMBL1951	P21397	Monoamine oxidase A	84.60%	91.49%
CHEMBL2553	Q15418	Ribosomal protein S6 kinase alpha 1	83.62%	85.11%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	83.16%	90.93%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.86%	95.89%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.84%	95.56%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	82.64%	94.62%
CHEMBL241	Q14432	Phosphodiesterase 3A	82.45%	92.94%
CHEMBL4208	P20618	Proteasome component C5	80.58%	90.00%

Plants that contains it

• Geranium niveum
• Prunus persica

Cross-Links

• PubChem: 5458994
• LOTUS: LTS0209983
• wikiData: Q105155707