(6aS,11aS)-3,4,9-trimethoxy-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-10-ol

Details

• Internal ID: 95f5f17a-3453-4ffd-9245-12c280fda1fd
• Taxonomy: Phenylpropanoids and polyketides > Isoflavonoids > Furanoisoflavonoids > Pterocarpans
• IUPAC Name: (6aS,11aS)-3,4,9-trimethoxy-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-10-ol
• SMILES (Canonical): COC1=C(C2=C(C=C1)C3COC4=C(C3O2)C=CC(=C4OC)OC)O
• SMILES (Isomeric): COC1=C(C2=C(C=C1)[C@H]3COC4=C([C@H]3O2)C=CC(=C4OC)OC)O
• InChI: InChI=1S/C18H18O6/c1-20-12-6-4-9-11-8-23-17-10(15(11)24-16(9)14(12)19)5-7-13(21-2)18(17)22-3/h4-7,11,15,19H,8H2,1-3H3/t11-,15-/m1/s1
• InChI Key: YVRAOSSDJCUVDM-IAQYHMDHSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₁₈O₆
• Molecular Weight: 330.30 g/mol
• Exact Mass: 330.11033829 g/mol
• Topological Polar Surface Area (TPSA): 66.40 Ų
• XlogP: 2.60

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	94.46%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.73%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.77%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.47%	86.33%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.83%	95.89%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.73%	97.09%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	85.53%	89.62%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	83.72%	94.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.53%	94.45%
CHEMBL2535	P11166	Glucose transporter	82.08%	98.75%
CHEMBL3359	P21462	Formyl peptide receptor 1	81.75%	93.56%

Plants that contains it

• Dalbergia odorifera

Cross-Links

• PubChem: 162853128
• LOTUS: LTS0206563
• wikiData: Q105365864