Mulberrofuran K

Details

• Internal ID: 13d5c353-17b0-4d32-8a23-15f9e90fab4b
• Taxonomy: Phenylpropanoids and polyketides > 2-arylbenzofuran flavonoids
• IUPAC Name: (1S,9R,13R,21S)-17-(6-hydroxy-1-benzofuran-2-yl)-1-(5-hydroxy-2,2-dimethylchromen-8-yl)-11-methyl-2,20-dioxapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3(8),4,6,11,14,16,18-heptaene-5,15-diol
• SMILES (Canonical): CC1=CC2C3C(C1)C4=C(C=C(C=C4)O)OC3(OC5=CC(=CC(=C25)O)C6=CC7=C(O6)C=C(C=C7)O)C8=C9C(=C(C=C8)O)C=CC(O9)(C)C
• SMILES (Isomeric): CC1=C[C@@H]2[C@@H]3[C@@H](C1)C4=C(C=C(C=C4)O)O[C@@]3(OC5=CC(=CC(=C25)O)C6=CC7=C(O6)C=C(C=C7)O)C8=C9C(=C(C=C8)O)C=CC(O9)(C)C
• InChI: InChI=1S/C39H32O8/c1-19-12-26-24-7-6-23(41)18-33(24)45-39(28-8-9-29(42)25-10-11-38(2,3)47-37(25)28)36(26)27(13-19)35-30(43)14-21(16-34(35)46-39)31-15-20-4-5-22(40)17-32(20)44-31/h4-11,13-18,26-27,36,40-43H,12H2,1-3H3/t26-,27-,36-,39+/m0/s1
• InChI Key: GOBAQYCCUYZMJY-MXYUXXKOSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₃₉H₃₂O₈
• Molecular Weight: 628.70 g/mol
• Exact Mass: 628.20971797 g/mol
• Topological Polar Surface Area (TPSA): 122.00 Ų
• XlogP: 7.30

Synonyms

• 94617-36-4
• (1S,9R,13R,21S)-17-(6-Hydroxy-1-benzofuran-2-yl)-1-(5-hydroxy-2,2-dimethylchromen-8-yl)-11-methyl-2,20-dioxapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3(8),4,6,11,14,16,18-heptaene-5,15-diol
• CHEMBL5194791
• AKOS040762074

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	99.19%	91.11%
CHEMBL1914	P06276	Butyrylcholinesterase	98.89%	95.00%
CHEMBL2581	P07339	Cathepsin D	94.37%	98.95%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	94.22%	99.15%
CHEMBL1806	P11388	DNA topoisomerase II alpha	93.70%	89.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.57%	97.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	92.37%	85.14%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	92.24%	90.71%
CHEMBL3038469	P24941	CDK2/Cyclin A	91.89%	91.38%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	91.84%	99.23%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.45%	94.45%
CHEMBL2553	Q15418	Ribosomal protein S6 kinase alpha 1	89.86%	85.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.97%	96.09%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	88.63%	89.05%
CHEMBL217	P14416	Dopamine D2 receptor	88.12%	95.62%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.53%	100.00%
CHEMBL2337	P48067	Glycine transporter 1	85.95%	95.45%
CHEMBL2996	Q05655	Protein kinase C delta	85.34%	97.79%
CHEMBL3359	P21462	Formyl peptide receptor 1	85.15%	93.56%
CHEMBL4208	P20618	Proteasome component C5	84.87%	90.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.59%	95.89%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	83.10%	95.78%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	82.15%	94.00%
CHEMBL2095226	P05556	Integrin alpha-5/beta-1	81.99%	96.39%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.80%	86.33%
CHEMBL5852	Q96P65	Pyroglutamylated RFamide peptide receptor	81.78%	85.00%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	80.93%	100.00%
CHEMBL2146302	O94925	Glutaminase kidney isoform, mitochondrial	80.72%	100.00%
CHEMBL241	Q14432	Phosphodiesterase 3A	80.59%	92.94%

Plants that contains it

• Sorocea bonplandii
• Sorocea guilleminiana

Cross-Links

• PubChem: 14334316
• LOTUS: LTS0089631
• wikiData: Q104398753