4-Methoxy-2,3,6a,9a-tetrahydrocyclopenta(c)furo(3',2':4,5)furo(2,3-h)(1)benzopyran-1,11-dione

Details

• Internal ID: a07c6837-5669-4448-8ef2-d35dbd0c4be6
• Taxonomy: Phenylpropanoids and polyketides > Coumarins and derivatives > Furanocoumarins > Aflatoxins > Difurocoumarocyclopentenones
• IUPAC Name: 11-methoxy-6,8,19-trioxapentacyclo[10.7.0.02,9.03,7.013,17]nonadeca-1,4,9,11,13(17)-pentaene-16,18-dione
• InChI: InChI=1S/C17H12O6/c1-20-10-6-11-14(8-4-5-21-17(8)22-11)15-13(10)7-2-3-9(18)12(7)16(19)23-15/h4-6,8,17H,2-3H2,1H3
• InChI Key: OQIQSTLJSLGHID-UHFFFAOYSA-N
• Popularity: 5,553 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₁₂O₆
• Molecular Weight: 312.27 g/mol
• Exact Mass: 312.06338810 g/mol
• Topological Polar Surface Area (TPSA): 71.10 Ų
• XlogP: 1.60

Synonyms

• DTXSID70873006
• 4-Methoxy-2,3,6a,9a-tetrahydrocyclopenta(c)furo(3',2':4,5)furo(2,3-h)(1)benzopyran-1,11-dione
• 4-Methoxy-2,3,6a,9a-tetrahydrocyclopenta[c]furo[3',2':4,5]furo[2,3-h][1]benzopyran-1,11-dione
• RefChem:935797
• DTXCID3035
• 4-(methyloxy)-2,3,6a,9a-tetrahydrocyclopenta[c]furo[3',2':4,5]furo[2,3-h]chromene-1,11-dione
• 4-Methoxy-2,3,6a,9a-tetrahydrocyclopenta[c]furo[3',2':4,5]furo[2,3-h]chromene-1,11-dione
• Cyclopenta[c]furo[3',2':4,5]furo[2,3-h][1]benzopyran-1,11-dione, 2,3,6a.alpha.,9a.alpha.-tetrahydro-4-methoxy-
• Aflatoxin B
• Aflatoxin B1-13C-d3
• orb320246
• SCHEMBL126479
• SCHEMBL29359202
• CHEBI:125421
• OQIQSTLJSLGHID-UHFFFAOYSA-N
• LMPK10000006
• LSM-36909
• C06800
• E80604
• BRD-A61273891-001-01-6
• Q27216039
• (6aR-cis)-2,3,6a,9a-Tetrahydro-4-methoxycyclopenta- [c]furo[3',2':4,5]furo[2,3-h][1]-benzopyran-1,11-dione
• {Cyclopenta[c]furo[3',} {2':4,5]furo[2,3-h][1]benzopyran-1,11-dione,} 2,3,6a.alpha., 9a.alpha.-tetrahydro-4-methoxy-
• {Cyclopenta[c]furo[3',2':4,} {5]furo[2,3-h][1]benzopyran-1,11-dione,} 2,3,6a, 9a-tetrahydro-4-methoxy-
• {Cyclopenta[c]furo[3',2':4,} {5]furo[2,3-h][1]benzopyran-1,11-dione,} 2,3,6a, 9a-tetrahydro-4-methoxy-, (6aR-cis)-
• 1-Cyclopentene-1-carboxylic acid, 2-(3a,8a-dihydro-4-hydroxy-6-methoxyfuro[2,3-b]benzofuran-5-yl)-5-oxo-, .delta.-lactone

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	97.98%	91.11%
CHEMBL4040	P28482	MAP kinase ERK2	94.32%	83.82%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.14%	95.56%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	93.09%	94.00%
CHEMBL2535	P11166	Glucose transporter	87.76%	98.75%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.43%	89.00%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	85.14%	96.77%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.72%	86.33%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.51%	99.23%
CHEMBL2413	P32246	C-C chemokine receptor type 1	82.78%	89.50%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.45%	94.45%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.95%	95.89%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	81.66%	97.14%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	81.20%	92.62%
CHEMBL2581	P07339	Cathepsin D	80.16%	98.95%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 14403
• LOTUS: LTS0203920
• wikiData: Q27216039