(4a,5-Dimethyl-9-oxo-4,5,6,7,8,8a-hexahydrobenzo[f][1]benzofuran-4-yl) 2-methylpropanoate

Details

• Internal ID: 432a72c0-e021-4290-a09f-c456b35ef7c1
• Taxonomy: Organoheterocyclic compounds > Naphthofurans
• IUPAC Name: (4a,5-dimethyl-9-oxo-4,5,6,7,8,8a-hexahydrobenzo[f][1]benzofuran-4-yl) 2-methylpropanoate
• InChI: InChI=1S/C18H24O4/c1-10(2)17(20)22-16-12-8-9-21-15(12)14(19)13-7-5-6-11(3)18(13,16)4/h8-11,13,16H,5-7H2,1-4H3
• InChI Key: ADUXRWMDHXUMPU-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₂₄O₄
• Molecular Weight: 304.40 g/mol
• Exact Mass: 304.16745924 g/mol
• Topological Polar Surface Area (TPSA): 56.50 Ų
• XlogP: 4.30
• Atomic LogP (AlogP): 4.16
• H-Bond Acceptor: 4
• H-Bond Donor: 0
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9906	99.06%
Caco-2	+	0.8163	81.63%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	-	0.5000	50.00%
Subcellular localzation	Mitochondria	0.6856	68.56%
OATP2B1 inhibitior	-	0.8584	85.84%
OATP1B1 inhibitior	+	0.8809	88.09%
OATP1B3 inhibitior	+	0.9339	93.39%
MATE1 inhibitior	-	0.6200	62.00%
OCT2 inhibitior	-	0.7000	70.00%
BSEP inhibitior	-	0.8050	80.50%
P-glycoprotein inhibitior	-	0.7494	74.94%
P-glycoprotein substrate	-	0.8702	87.02%
CYP3A4 substrate	+	0.6032	60.32%
CYP2C9 substrate	+	0.6194	61.94%
CYP2D6 substrate	-	0.8700	87.00%
CYP3A4 inhibition	-	0.7776	77.76%
CYP2C9 inhibition	-	0.5558	55.58%
CYP2C19 inhibition	-	0.5943	59.43%
CYP2D6 inhibition	-	0.9372	93.72%
CYP1A2 inhibition	+	0.5572	55.72%
CYP2C8 inhibition	-	0.7078	70.78%
CYP inhibitory promiscuity	-	0.8082	80.82%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9300	93.00%
Carcinogenicity (trinary)	Non-required	0.5698	56.98%
Eye corrosion	-	0.9866	98.66%
Eye irritation	-	0.9730	97.30%
Skin irritation	-	0.7025	70.25%
Skin corrosion	-	0.8740	87.40%
Ames mutagenesis	-	0.7801	78.01%
Human Ether-a-go-go-Related Gene inhibition	+	0.6548	65.48%
Micronuclear	-	0.7500	75.00%
Hepatotoxicity	+	0.6677	66.77%
skin sensitisation	-	0.8067	80.67%
Respiratory toxicity	+	0.6222	62.22%
Reproductive toxicity	+	0.5889	58.89%
Mitochondrial toxicity	+	0.5500	55.00%
Nephrotoxicity	-	0.7003	70.03%
Acute Oral Toxicity (c)	III	0.5314	53.14%
Estrogen receptor binding	+	0.7698	76.98%
Androgen receptor binding	+	0.6559	65.59%
Thyroid receptor binding	-	0.5527	55.27%
Glucocorticoid receptor binding	+	0.6222	62.22%
Aromatase binding	+	0.5310	53.10%
PPAR gamma	+	0.6533	65.33%
Honey bee toxicity	-	0.8585	85.85%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.5500	55.00%
Fish aquatic toxicity	+	0.9960	99.60%

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	97.60%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	95.39%	91.49%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.30%	94.45%
CHEMBL2581	P07339	Cathepsin D	94.80%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	93.23%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.54%	97.09%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.35%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.30%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.95%	86.33%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	88.16%	92.62%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.07%	95.89%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.58%	99.23%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.55%	89.00%
CHEMBL340	P08684	Cytochrome P450 3A4	83.32%	91.19%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	81.36%	83.00%
CHEMBL221	P23219	Cyclooxygenase-1	80.76%	90.17%

Plants that contains it

• Senecio alloeophyllus

Cross-Links

• PubChem: 162987757
• LOTUS: LTS0113339
• wikiData: Q104909817