1'-(Hydroxymethyl)-3,6-dimethylspiro[3,3a,4,5,6,7a-hexahydro-1-benzofuran-7,3'-cyclopentene]-2-one

Details

• Internal ID: 89d14f8b-baaf-4352-be8a-5a4400da72c1
• Taxonomy: Organoheterocyclic compounds > Benzofurans
• IUPAC Name: 1'-(hydroxymethyl)-3,6-dimethylspiro[3,3a,4,5,6,7a-hexahydro-1-benzofuran-7,3'-cyclopentene]-2-one
• InChI: InChI=1S/C15H22O3/c1-9-3-4-12-10(2)14(17)18-13(12)15(9)6-5-11(7-15)8-16/h7,9-10,12-13,16H,3-6,8H2,1-2H3
• InChI Key: VFSNSHDSAKLQJT-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): 46.50 Ų
• XlogP: 2.20
• Atomic LogP (AlogP): 2.29
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9940	99.40%
Caco-2	+	0.9105	91.05%
Blood Brain Barrier	+	0.5355	53.55%
Human oral bioavailability	+	0.5714	57.14%
Subcellular localzation	Mitochondria	0.7445	74.45%
OATP2B1 inhibitior	-	0.8572	85.72%
OATP1B1 inhibitior	+	0.9120	91.20%
OATP1B3 inhibitior	+	0.9527	95.27%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	+	0.5077	50.77%
BSEP inhibitior	-	0.8771	87.71%
P-glycoprotein inhibitior	-	0.9239	92.39%
P-glycoprotein substrate	-	0.7832	78.32%
CYP3A4 substrate	+	0.5481	54.81%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8482	84.82%
CYP3A4 inhibition	-	0.5372	53.72%
CYP2C9 inhibition	-	0.7651	76.51%
CYP2C19 inhibition	-	0.8024	80.24%
CYP2D6 inhibition	-	0.8954	89.54%
CYP1A2 inhibition	-	0.5864	58.64%
CYP2C8 inhibition	-	0.9303	93.03%
CYP inhibitory promiscuity	-	0.7162	71.62%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.5900	59.00%
Eye corrosion	-	0.9838	98.38%
Eye irritation	-	0.8085	80.85%
Skin irritation	-	0.6103	61.03%
Skin corrosion	-	0.9455	94.55%
Ames mutagenesis	-	0.7078	70.78%
Human Ether-a-go-go-Related Gene inhibition	-	0.5640	56.40%
Micronuclear	-	0.8700	87.00%
Hepatotoxicity	+	0.5288	52.88%
skin sensitisation	-	0.7420	74.20%
Respiratory toxicity	+	0.5889	58.89%
Reproductive toxicity	+	0.6444	64.44%
Mitochondrial toxicity	+	0.7250	72.50%
Nephrotoxicity	+	0.5101	51.01%
Acute Oral Toxicity (c)	III	0.5798	57.98%
Estrogen receptor binding	+	0.8274	82.74%
Androgen receptor binding	+	0.6362	63.62%
Thyroid receptor binding	+	0.6438	64.38%
Glucocorticoid receptor binding	+	0.7606	76.06%
Aromatase binding	-	0.6850	68.50%
PPAR gamma	-	0.6178	61.78%
Honey bee toxicity	-	0.9321	93.21%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	-	0.6600	66.00%
Fish aquatic toxicity	+	0.9870	98.70%

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	94.91%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.98%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	93.80%	97.25%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.55%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.80%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.55%	100.00%
CHEMBL2581	P07339	Cathepsin D	84.85%	98.95%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	84.43%	93.04%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	82.63%	94.80%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.67%	95.89%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 162982067
• LOTUS: LTS0075567
• wikiData: Q105285563