Isomillettone

Details

• Internal ID: 1e3d10f4-fe1b-4819-a75c-3c38f6510780
• Taxonomy: Phenylpropanoids and polyketides > Isoflavonoids > Rotenoids > Rotenones
• IUPAC Name: 18-prop-1-en-2-yl-5,7,11,14,19-pentaoxahexacyclo[11.11.0.02,10.04,8.015,23.016,20]tetracosa-2,4(8),9,15(23),16(20),21-hexaen-24-one
• SMILES (Canonical): CC(=C)C1CC2=C(O1)C=CC3=C2OC4COC5=CC6=C(C=C5C4C3=O)OCO6
• SMILES (Isomeric): CC(=C)C1CC2=C(O1)C=CC3=C2OC4COC5=CC6=C(C=C5C4C3=O)OCO6
• InChI: InChI=1S/C22H18O6/c1-10(2)15-6-13-14(27-15)4-3-11-21(23)20-12-5-17-18(26-9-25-17)7-16(12)24-8-19(20)28-22(11)13/h3-5,7,15,19-20H,1,6,8-9H2,2H3
• InChI Key: GMPWOFIFBQYNHH-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₂H₁₈O₆
• Molecular Weight: 378.40 g/mol
• Exact Mass: 378.11033829 g/mol
• Topological Polar Surface Area (TPSA): 63.20 Ų
• XlogP: 4.00

Synonyms

• DTXSID101102129
• LMPK12060011
• [1,3]Dioxolo[6,7][1]benzopyrano[3,4-b]furo[2,3-h][1]benzopyran-12(5H)-one, 2,3,4a,11b-tetrahydro-2-(1-methylethenyl)-, (2R,4aS,11bS)-
• 22256-05-9

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
CHEMBL4481	P35228	Nitric oxide synthase, inducible	97.63%	94.80%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.42%	91.11%
CHEMBL2581	P07339	Cathepsin D	96.36%	98.95%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	92.92%	85.14%
CHEMBL1806	P11388	DNA topoisomerase II alpha	92.56%	89.00%
CHEMBL1951	P21397	Monoamine oxidase A	92.41%	91.49%
CHEMBL2039	P27338	Monoamine oxidase B	91.77%	92.51%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.62%	96.09%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	90.45%	96.77%
CHEMBL4225	P49760	Dual specificity protein kinase CLK2	89.40%	80.96%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.40%	95.56%
CHEMBL1994	P08235	Mineralocorticoid receptor	88.98%	100.00%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	86.93%	93.40%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.58%	86.33%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.17%	95.89%
CHEMBL5311	P37023	Serine/threonine-protein kinase receptor R3	81.71%	82.67%
CHEMBL253	P34972	Cannabinoid CB2 receptor	81.58%	97.25%
CHEMBL3401	O75469	Pregnane X receptor	80.31%	94.73%

Plants that contains it

• Piscidia piscipula

Cross-Links

• PubChem: 44257399
• LOTUS: LTS0211780
• wikiData: Q105163691