1',3,6-Trimethylspiro[3,3a,4,5,6,7a-hexahydro-1-benzofuran-7,4'-6-oxabicyclo[3.1.0]hexane]-2-one

Details

• Internal ID: a21235f4-73de-408b-ad95-67cf6f91cf73
• Taxonomy: Organoheterocyclic compounds > Benzofurans
• IUPAC Name: 1',3,6-trimethylspiro[3,3a,4,5,6,7a-hexahydro-1-benzofuran-7,4'-6-oxabicyclo[3.1.0]hexane]-2-one
• SMILES (Canonical): CC1CCC2C(C(=O)OC2C13CCC4(C3O4)C)C
• SMILES (Isomeric): CC1CCC2C(C(=O)OC2C13CCC4(C3O4)C)C
• InChI: InChI=1S/C15H22O3/c1-8-4-5-10-9(2)12(16)17-11(10)15(8)7-6-14(3)13(15)18-14/h8-11,13H,4-7H2,1-3H3
• InChI Key: VNPCXLHQLYERBY-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₂O₃
• Molecular Weight: 250.33 g/mol
• Exact Mass: 250.15689456 g/mol
• Topological Polar Surface Area (TPSA): 38.80 Ų
• XlogP: 2.70
• Atomic LogP (AlogP): 2.53
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9885	98.85%
Caco-2	+	0.9078	90.78%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	+	0.7000	70.00%
Subcellular localzation	Mitochondria	0.6487	64.87%
OATP2B1 inhibitior	-	0.8531	85.31%
OATP1B1 inhibitior	+	0.9318	93.18%
OATP1B3 inhibitior	+	0.9796	97.96%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.5750	57.50%
BSEP inhibitior	-	0.9137	91.37%
P-glycoprotein inhibitior	-	0.8365	83.65%
P-glycoprotein substrate	-	0.7831	78.31%
CYP3A4 substrate	+	0.5819	58.19%
CYP2C9 substrate	-	0.8070	80.70%
CYP2D6 substrate	-	0.8402	84.02%
CYP3A4 inhibition	-	0.8471	84.71%
CYP2C9 inhibition	-	0.8532	85.32%
CYP2C19 inhibition	-	0.7745	77.45%
CYP2D6 inhibition	-	0.9489	94.89%
CYP1A2 inhibition	-	0.5903	59.03%
CYP2C8 inhibition	-	0.9345	93.45%
CYP inhibitory promiscuity	-	0.9665	96.65%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.6236	62.36%
Eye corrosion	-	0.9814	98.14%
Eye irritation	-	0.8810	88.10%
Skin irritation	-	0.5495	54.95%
Skin corrosion	-	0.7779	77.79%
Ames mutagenesis	-	0.6800	68.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4867	48.67%
Micronuclear	-	0.7000	70.00%
Hepatotoxicity	-	0.5022	50.22%
skin sensitisation	-	0.7684	76.84%
Respiratory toxicity	-	0.5556	55.56%
Reproductive toxicity	+	0.7333	73.33%
Mitochondrial toxicity	+	0.5875	58.75%
Nephrotoxicity	+	0.6656	66.56%
Acute Oral Toxicity (c)	III	0.5419	54.19%
Estrogen receptor binding	+	0.8036	80.36%
Androgen receptor binding	+	0.5760	57.60%
Thyroid receptor binding	+	0.6686	66.86%
Glucocorticoid receptor binding	+	0.6283	62.83%
Aromatase binding	-	0.5166	51.66%
PPAR gamma	+	0.5553	55.53%
Honey bee toxicity	-	0.7828	78.28%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	+	0.6400	64.00%
Fish aquatic toxicity	+	0.9423	94.23%

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	89.65%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.26%	97.09%
CHEMBL301	P24941	Cyclin-dependent kinase 2	85.81%	91.23%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.41%	100.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.12%	95.56%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	84.72%	94.80%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	84.34%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	84.15%	97.25%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	83.66%	93.04%
CHEMBL1902	P62942	FK506-binding protein 1A	83.28%	97.05%
CHEMBL1871	P10275	Androgen Receptor	82.67%	96.43%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	81.30%	97.14%
CHEMBL1937	Q92769	Histone deacetylase 2	80.20%	94.75%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 162909173
• LOTUS: LTS0104978
• wikiData: Q104199630