CID 23318

Details

• Internal ID: 9b40b004-43eb-4b2b-81ed-249603f2d7b4
• Taxonomy: Phenylpropanoids and polyketides > Coumarins and derivatives > Furanocoumarins > Aflatoxins > Difurocoumarocyclopentenones
• IUPAC Name: 3-hydroxy-11-methoxy-6,8,19-trioxapentacyclo[10.7.0.02,9.03,7.013,17]nonadeca-1,9,11,13(17)-tetraene-16,18-dione
• SMILES (Canonical): COC1=C2C3=C(C(=O)CC3)C(=O)OC2=C4C(=C1)OC5C4(CCO5)O
• SMILES (Isomeric): COC1=C2C3=C(C(=O)CC3)C(=O)OC2=C4C(=C1)OC5C4(CCO5)O
• InChI: InChI=1S/C17H14O7/c1-21-9-6-10-13(17(20)4-5-22-16(17)23-10)14-12(9)7-2-3-8(18)11(7)15(19)24-14/h6,16,20H,2-5H2,1H3
• InChI Key: OQLKWHFMUPJCJY-UHFFFAOYSA-N
• Popularity: 13 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₁₄O₇
• Molecular Weight: 330.29 g/mol
• Exact Mass: 330.07395278 g/mol
• Topological Polar Surface Area (TPSA): 91.30 Ų
• XlogP: 0.20

Synonyms

• 2,3,6a,8,9,9a-Hexahydro-9a-hydroxy-4-methoxycyclopenta(c)furo(3',2':4,5)furo(2,3-h)(1)benzopyran-1,11-dione
• 3-hydroxy-11-methoxy-6,8,19-trioxapentacyclo[10.7.0.02,9.03,7.013,17]nonadeca-1,9,11,13(17)-tetraene-16,18-dione
• 2,3,6a,8,9,9a-hexahydro-9a-hydroxy-4-methoxycyclopenta[c]furo[3',2':4,5]furo[2,3-h][1]benzopyran-1,11-dione
• orb1989694
• SCHEMBL4747210
• SCHEMBL29425516
• MSK7210
• CHEBI:174444
• MSK7210-1A
• HY-N6700
• MSK7210-10A
• AKOS040740685
• FA17237
• CS-0092595
• NS00044712
• Aflatoxin M2 solution in Acetonitrile, 1ug/mL
• G91531
• Aflatoxin M2 solution in Acetonitrile, 10ug/mL
• 3-(1-Piperidinyl)-1-(4-propoxyphenyl)-1-propanone Hydrochloride; 3-Piperidino-
• 9a-Hydroxy-4-methoxy-2,3,6a,8,9,9a-hexahydrocyclopenta[c]furo[3',2':4,5]furo[2,3-h][1]benzopyran-1,11-dione
• 9a-Hydroxy-4-methoxy-2,3,6a,8,9,9a-hexahydrocyclopenta[c]furo[3',2':4,5]furo[2,3-H]chromene-1,11-dione #
• 9a-hydroxy-4-methoxy-2,3,9,9a-tetrahydrocyclopenta[c]furo[3',2':4,5]furo[2,3-h]chromene-1,11(6aH,8H)-dione

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	98.77%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.75%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.57%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.76%	86.33%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	91.51%	94.00%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	90.73%	96.77%
CHEMBL2535	P11166	Glucose transporter	89.03%	98.75%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.95%	89.00%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	87.11%	92.62%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.43%	95.89%
CHEMBL2581	P07339	Cathepsin D	86.39%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	85.76%	96.09%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.37%	99.23%
CHEMBL3192	Q9BY41	Histone deacetylase 8	84.89%	93.99%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	84.65%	85.14%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.72%	100.00%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	82.90%	97.14%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 23318
• LOTUS: LTS0043675
• wikiData: Q105196961