2-Hydroxy-2,11-dimethyl-8-propan-2-yl-1-oxaspiro[4.6]undec-7-en-6-one

Details

• Internal ID: eb6a1fec-706e-41f7-81db-7a59fae6f49d
• Taxonomy: Organoheterocyclic compounds > Tetrahydrofurans
• IUPAC Name: 2-hydroxy-2,11-dimethyl-8-propan-2-yl-1-oxaspiro[4.6]undec-7-en-6-one
• InChI: InChI=1S/C15H24O3/c1-10(2)12-6-5-11(3)15(13(16)9-12)8-7-14(4,17)18-15/h9-11,17H,5-8H2,1-4H3
• InChI Key: DEUKUKOYCDQWBC-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₄O₃
• Molecular Weight: 252.35 g/mol
• Exact Mass: 252.17254462 g/mol
• Topological Polar Surface Area (TPSA): 46.50 Ų
• XlogP: 2.30
• Atomic LogP (AlogP): 2.83
• 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	+	0.9875	98.75%
Caco-2	+	0.8266	82.66%
Blood Brain Barrier	-	0.5250	52.50%
Human oral bioavailability	-	0.6000	60.00%
Subcellular localzation	Mitochondria	0.6632	66.32%
OATP2B1 inhibitior	-	0.8504	85.04%
OATP1B1 inhibitior	+	0.8913	89.13%
OATP1B3 inhibitior	+	0.9413	94.13%
MATE1 inhibitior	-	0.8000	80.00%
OCT2 inhibitior	-	0.5000	50.00%
BSEP inhibitior	-	0.9293	92.93%
P-glycoprotein inhibitior	-	0.9191	91.91%
P-glycoprotein substrate	-	0.8838	88.38%
CYP3A4 substrate	+	0.5752	57.52%
CYP2C9 substrate	-	0.7914	79.14%
CYP2D6 substrate	-	0.8714	87.14%
CYP3A4 inhibition	-	0.8535	85.35%
CYP2C9 inhibition	-	0.7156	71.56%
CYP2C19 inhibition	-	0.6082	60.82%
CYP2D6 inhibition	-	0.9329	93.29%
CYP1A2 inhibition	-	0.5944	59.44%
CYP2C8 inhibition	-	0.9162	91.62%
CYP inhibitory promiscuity	-	0.9515	95.15%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.5914	59.14%
Eye corrosion	-	0.9737	97.37%
Eye irritation	-	0.8586	85.86%
Skin irritation	+	0.5367	53.67%
Skin corrosion	-	0.9246	92.46%
Ames mutagenesis	-	0.8270	82.70%
Human Ether-a-go-go-Related Gene inhibition	-	0.7196	71.96%
Micronuclear	-	0.8900	89.00%
Hepatotoxicity	+	0.5627	56.27%
skin sensitisation	-	0.6229	62.29%
Respiratory toxicity	+	0.7000	70.00%
Reproductive toxicity	+	0.6947	69.47%
Mitochondrial toxicity	+	0.7000	70.00%
Nephrotoxicity	-	0.7411	74.11%
Acute Oral Toxicity (c)	III	0.5254	52.54%
Estrogen receptor binding	-	0.7928	79.28%
Androgen receptor binding	-	0.5196	51.96%
Thyroid receptor binding	+	0.6761	67.61%
Glucocorticoid receptor binding	-	0.4728	47.28%
Aromatase binding	-	0.7691	76.91%
PPAR gamma	-	0.7191	71.91%
Honey bee toxicity	-	0.9308	93.08%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	-	0.5400	54.00%
Fish aquatic toxicity	+	0.9381	93.81%

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	97.42%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	97.34%	97.25%
CHEMBL2581	P07339	Cathepsin D	92.83%	98.95%
CHEMBL1994	P08235	Mineralocorticoid receptor	89.74%	100.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.07%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.15%	97.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.15%	89.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.44%	95.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.19%	99.23%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	82.60%	96.77%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	82.32%	85.14%
CHEMBL1937	Q92769	Histone deacetylase 2	81.98%	94.75%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.14%	95.89%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	80.50%	97.14%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	80.24%	90.71%

Plants that contains it

• Pellia epiphylla

Cross-Links

• PubChem: 162989585
• LOTUS: LTS0242827
• wikiData: Q104977536