(6S)-3,8,10-trihydroxy-6-(2-methylprop-1-enyl)-6H-chromeno[4,3-b]chromen-7-one

Details

• Internal ID: 4b803f2e-4674-485a-9606-d26c232b027f
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Pyranoflavonoids
• IUPAC Name: (6S)-3,8,10-trihydroxy-6-(2-methylprop-1-enyl)-6H-chromeno[4,3-b]chromen-7-one
• SMILES (Canonical): CC(=CC1C2=C(C3=C(O1)C=C(C=C3)O)OC4=CC(=CC(=C4C2=O)O)O)C
• SMILES (Isomeric): CC(=C[C@H]1C2=C(C3=C(O1)C=C(C=C3)O)OC4=CC(=CC(=C4C2=O)O)O)C
• InChI: InChI=1S/C20H16O6/c1-9(2)5-15-18-19(24)17-13(23)6-11(22)8-16(17)26-20(18)12-4-3-10(21)7-14(12)25-15/h3-8,15,21-23H,1-2H3/t15-/m0/s1
• InChI Key: VHNPAPHWKVLGHG-HNNXBMFYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₁₆O₆
• Molecular Weight: 352.30 g/mol
• Exact Mass: 352.09468823 g/mol
• Topological Polar Surface Area (TPSA): 96.20 Ų
• XlogP: 3.90

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:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
CHEMBL288	Q08499	Phosphodiesterase 4D	400 nM	IC50	via Super-PRED

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.69%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	97.37%	91.49%
CHEMBL1806	P11388	DNA topoisomerase II alpha	97.13%	89.00%
CHEMBL2581	P07339	Cathepsin D	95.61%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.74%	95.56%
CHEMBL1929	P47989	Xanthine dehydrogenase	93.54%	96.12%
CHEMBL3194	P02766	Transthyretin	92.08%	90.71%
CHEMBL3401	O75469	Pregnane X receptor	89.63%	94.73%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.05%	86.33%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.36%	99.23%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	84.76%	90.93%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	82.83%	93.40%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	82.69%	93.10%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	82.26%	90.71%
CHEMBL3038469	P24941	CDK2/Cyclin A	80.57%	91.38%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.57%	100.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	80.50%	94.00%

Plants that contains it

• Artocarpus altilis
• Artocarpus integer
• Artocarpus nobilis
• Artocarpus tonkinensis

Cross-Links

• PubChem: 124303545
• LOTUS: LTS0205695
• wikiData: Q105286532