O-Formyloreadone

Details

• Internal ID: 020755fc-7fbb-4202-ac20-7cc8c822b6f0
• Taxonomy: Organoheterocyclic compounds > Naphthofurans
• IUPAC Name: (6,6-dimethyl-9-oxo-1,3,5,5a,7,8,9a,9b-octahydrobenzo[g][2]benzofuran-1-yl) formate
• SMILES (Canonical): CC1(CCC(=O)C2C1CC=C3C2C(OC3)OC=O)C
• SMILES (Isomeric): CC1(CCC(=O)C2C1CC=C3C2C(OC3)OC=O)C
• InChI: InChI=1S/C15H20O4/c1-15(2)6-5-11(17)13-10(15)4-3-9-7-18-14(12(9)13)19-8-16/h3,8,10,12-14H,4-7H2,1-2H3
• InChI Key: MIBOGOAYMHICPV-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₀O₄
• Molecular Weight: 264.32 g/mol
• Exact Mass: 264.13615911 g/mol
• Topological Polar Surface Area (TPSA): 52.60 Ų
• XlogP: 1.50
• Atomic LogP (AlogP): 2.08
• H-Bond Acceptor: 4
• H-Bond Donor: 0
• Rotatable Bonds: 2

Synonyms

• CHEBI:174477
• (6,6-dimethyl-9-oxo-1,3,5,5a,7,8,9a,9b-octahydrobenzo[g][2]benzouran-1-yl) ormate

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9963	99.63%
Caco-2	+	0.8316	83.16%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	+	0.5143	51.43%
Subcellular localzation	Mitochondria	0.8369	83.69%
OATP2B1 inhibitior	-	0.8548	85.48%
OATP1B1 inhibitior	+	0.9148	91.48%
OATP1B3 inhibitior	+	0.9346	93.46%
MATE1 inhibitior	-	0.7200	72.00%
OCT2 inhibitior	+	0.5250	52.50%
BSEP inhibitior	-	0.7124	71.24%
P-glycoprotein inhibitior	-	0.8090	80.90%
P-glycoprotein substrate	-	0.8480	84.80%
CYP3A4 substrate	+	0.6064	60.64%
CYP2C9 substrate	-	0.8083	80.83%
CYP2D6 substrate	-	0.8613	86.13%
CYP3A4 inhibition	-	0.8984	89.84%
CYP2C9 inhibition	-	0.6675	66.75%
CYP2C19 inhibition	-	0.8244	82.44%
CYP2D6 inhibition	-	0.8707	87.07%
CYP1A2 inhibition	-	0.7820	78.20%
CYP2C8 inhibition	-	0.7688	76.88%
CYP inhibitory promiscuity	-	0.7547	75.47%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.5784	57.84%
Eye corrosion	-	0.9690	96.90%
Eye irritation	-	0.7841	78.41%
Skin irritation	-	0.6911	69.11%
Skin corrosion	-	0.9371	93.71%
Ames mutagenesis	-	0.5337	53.37%
Human Ether-a-go-go-Related Gene inhibition	+	0.6894	68.94%
Micronuclear	-	0.6600	66.00%
Hepatotoxicity	+	0.6981	69.81%
skin sensitisation	-	0.7766	77.66%
Respiratory toxicity	+	0.6667	66.67%
Reproductive toxicity	+	0.8111	81.11%
Mitochondrial toxicity	+	0.6250	62.50%
Nephrotoxicity	+	0.5215	52.15%
Acute Oral Toxicity (c)	III	0.6515	65.15%
Estrogen receptor binding	-	0.4756	47.56%
Androgen receptor binding	-	0.4948	49.48%
Thyroid receptor binding	-	0.5552	55.52%
Glucocorticoid receptor binding	-	0.6049	60.49%
Aromatase binding	-	0.8302	83.02%
PPAR gamma	-	0.5706	57.06%
Honey bee toxicity	-	0.6832	68.32%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	+	0.5348	53.48%
Fish aquatic toxicity	+	0.9954	99.54%

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	96.53%	91.11%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	93.61%	93.40%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.32%	95.56%
CHEMBL253	P34972	Cannabinoid CB2 receptor	92.09%	97.25%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.73%	94.45%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.56%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.38%	96.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.35%	100.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.92%	95.89%
CHEMBL2581	P07339	Cathepsin D	82.74%	98.95%
CHEMBL1871	P10275	Androgen Receptor	82.26%	96.43%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.08%	97.09%
CHEMBL4072	P07858	Cathepsin B	80.10%	93.67%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	80.02%	90.71%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 14433042
• LOTUS: LTS0006456
• wikiData: Q105164469