6,11-dihydroxy-3,3-dimethyl-10-[[(1R,2S)-5,9,10-trihydroxy-2-(2-hydroxypropan-2-yl)-6-oxo-1,2-dihydrofuro[2,3-c]xanthen-1-yl]oxy]pyrano[2,3-c]xanthen-7-one

Details

• Internal ID: a8391f81-330f-482d-b7d9-da5aa3a34828
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Xanthones > Pyranoxanthones
• IUPAC Name: 6,11-dihydroxy-3,3-dimethyl-10-[[(1R,2S)-5,9,10-trihydroxy-2-(2-hydroxypropan-2-yl)-6-oxo-1,2-dihydrofuro[2,3-c]xanthen-1-yl]oxy]pyrano[2,3-c]xanthen-7-one
• SMILES (Canonical): CC1(C=CC2=C(O1)C=C(C3=C2OC4=C(C3=O)C=CC(=C4O)OC5C(OC6=C5C7=C(C(=C6)O)C(=O)C8=C(O7)C(=C(C=C8)O)O)C(C)(C)O)O)C
• SMILES (Isomeric): CC1(C=CC2=C(O1)C=C(C3=C2OC4=C(C3=O)C=CC(=C4O)O[C@H]5[C@H](OC6=C5C7=C(C(=C6)O)C(=O)C8=C(O7)C(=C(C=C8)O)O)C(C)(C)O)O)C
• InChI: InChI=1S/C36H28O13/c1-35(2)10-9-13-20(49-35)11-17(38)22-25(40)15-6-8-19(28(43)31(15)47-29(13)22)45-33-24-21(46-34(33)36(3,4)44)12-18(39)23-26(41)14-5-7-16(37)27(42)30(14)48-32(23)24/h5-12,33-34,37-39,42-44H,1-4H3/t33-,34+/m1/s1
• InChI Key: TVTKQGIMDPXDNX-NOCHOARKSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₆H₂₈O₁₃
• Molecular Weight: 668.60 g/mol
• Exact Mass: 668.15299094 g/mol
• Topological Polar Surface Area (TPSA): 202.00 Ų
• XlogP: 5.50

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	99.30%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	98.98%	91.49%
CHEMBL1806	P11388	DNA topoisomerase II alpha	96.54%	89.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.88%	94.45%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	93.22%	94.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.70%	95.56%
CHEMBL2581	P07339	Cathepsin D	90.92%	98.95%
CHEMBL2085	P14174	Macrophage migration inhibitory factor	90.56%	80.78%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	89.85%	93.65%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.69%	86.33%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	87.27%	95.71%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	86.71%	94.42%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.20%	99.23%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.18%	95.89%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	85.74%	89.62%
CHEMBL3194	P02766	Transthyretin	85.32%	90.71%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	82.79%	99.15%
CHEMBL3401	O75469	Pregnane X receptor	81.63%	94.73%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.64%	99.17%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	80.54%	97.14%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	80.45%	97.33%
CHEMBL241	Q14432	Phosphodiesterase 3A	80.08%	92.94%

Plants that contains it

• Hypericum japonicum

Cross-Links

• PubChem: 76285866
• LOTUS: LTS0043375
• wikiData: Q105265539