(2R,3R,10R,11R)-3,11-bis(4-hydroxyphenyl)-4,12-dioxapentacyclo[8.6.1.12,5.013,17.09,18]octadeca-1(17),5,7,9(18),13,15-hexaene-7,15-diol

Details

• Internal ID: 96740b23-7316-495a-b567-d8522606cb54
• Taxonomy: Phenylpropanoids and polyketides > 2-arylbenzofuran flavonoids
• IUPAC Name: (2R,3R,10R,11R)-3,11-bis(4-hydroxyphenyl)-4,12-dioxapentacyclo[8.6.1.12,5.013,17.09,18]octadeca-1(17),5,7,9(18),13,15-hexaene-7,15-diol
• SMILES (Canonical): C1=CC(=CC=C1C2C3C4=C5C(C(OC5=CC(=C4)O)C6=CC=C(C=C6)O)C7=C3C(=CC(=C7)O)O2)O
• SMILES (Isomeric): C1=CC(=CC=C1[C@H]2[C@@H]3C4=C5[C@H]([C@@H](OC5=CC(=C4)O)C6=CC=C(C=C6)O)C7=C3C(=CC(=C7)O)O2)O
• InChI: InChI=1S/C28H20O6/c29-15-5-1-13(2-6-15)27-25-19-9-17(31)12-22-24(19)26(20-10-18(32)11-21(33-27)23(20)25)28(34-22)14-3-7-16(30)8-4-14/h1-12,25-32H/t25-,26-,27+,28+/m1/s1
• InChI Key: IXCJZDPJWABGNK-VIJSPRBVSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₈H₂₀O₆
• Molecular Weight: 452.50 g/mol
• Exact Mass: 452.12598835 g/mol
• Topological Polar Surface Area (TPSA): 99.40 Ų
• XlogP: 4.60

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	97.34%	91.11%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	87.32%	99.15%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.32%	96.09%
CHEMBL242	Q92731	Estrogen receptor beta	85.08%	98.35%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.96%	89.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.53%	95.56%
CHEMBL2581	P07339	Cathepsin D	81.01%	98.95%

Plants that contains it

• Parthenocissus tricuspidata
• Vitis betulifolia

Cross-Links

• PubChem: 100926847
• LOTUS: LTS0130022
• wikiData: Q105122039