1-[(1aR,4R,4aR,5S,6S,8aS)-6-hydroxy-4,4a-dimethyl-1a,2,3,4,5,6,7,8-octahydronaphtho[4a,5-b]oxiren-5-yl]ethanone

Details

• Internal ID: 87a01e62-48fc-47d2-8509-1ceec0e7dddc
• Taxonomy: Organoheterocyclic compounds > Oxepanes
• IUPAC Name: 1-[(1aR,4R,4aR,5S,6S,8aS)-6-hydroxy-4,4a-dimethyl-1a,2,3,4,5,6,7,8-octahydronaphtho[4a,5-b]oxiren-5-yl]ethanone
• InChI: InChI=1S/C14H22O3/c1-8-4-5-11-14(17-11)7-6-10(16)12(9(2)15)13(8,14)3/h8,10-12,16H,4-7H2,1-3H3/t8-,10+,11-,12-,13-,14-/m1/s1
• InChI Key: RAAOQGUCUAQLHJ-VXLISWAUSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₂₂O₃
• Molecular Weight: 238.32 g/mol
• Exact Mass: 238.15689456 g/mol
• Topological Polar Surface Area (TPSA): 49.80 Ų
• XlogP: 1.80
• Atomic LogP (AlogP): 1.92
• 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	+	0.9951	99.51%
Caco-2	+	0.7816	78.16%
Blood Brain Barrier	+	0.7250	72.50%
Human oral bioavailability	+	0.6143	61.43%
Subcellular localzation	Mitochondria	0.5766	57.66%
OATP2B1 inhibitior	-	0.8496	84.96%
OATP1B1 inhibitior	+	0.9277	92.77%
OATP1B3 inhibitior	+	0.9670	96.70%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.5250	52.50%
BSEP inhibitior	-	0.9093	90.93%
P-glycoprotein inhibitior	-	0.8935	89.35%
P-glycoprotein substrate	-	0.8598	85.98%
CYP3A4 substrate	+	0.5891	58.91%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7611	76.11%
CYP3A4 inhibition	-	0.6900	69.00%
CYP2C9 inhibition	-	0.6599	65.99%
CYP2C19 inhibition	-	0.7978	79.78%
CYP2D6 inhibition	-	0.9610	96.10%
CYP1A2 inhibition	-	0.5795	57.95%
CYP2C8 inhibition	-	0.9229	92.29%
CYP inhibitory promiscuity	-	0.9842	98.42%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.6319	63.19%
Eye corrosion	-	0.9843	98.43%
Eye irritation	-	0.8922	89.22%
Skin irritation	-	0.5223	52.23%
Skin corrosion	-	0.9006	90.06%
Ames mutagenesis	-	0.6423	64.23%
Human Ether-a-go-go-Related Gene inhibition	-	0.7227	72.27%
Micronuclear	-	0.7700	77.00%
Hepatotoxicity	-	0.5052	50.52%
skin sensitisation	-	0.7277	72.77%
Respiratory toxicity	-	0.6333	63.33%
Reproductive toxicity	+	0.7778	77.78%
Mitochondrial toxicity	+	0.7000	70.00%
Nephrotoxicity	+	0.5641	56.41%
Acute Oral Toxicity (c)	III	0.5101	51.01%
Estrogen receptor binding	+	0.5307	53.07%
Androgen receptor binding	-	0.5239	52.39%
Thyroid receptor binding	-	0.5467	54.67%
Glucocorticoid receptor binding	-	0.6682	66.82%
Aromatase binding	-	0.7890	78.90%
PPAR gamma	-	0.7320	73.20%
Honey bee toxicity	-	0.8293	82.93%
Biodegradation	+	0.5500	55.00%
Crustacea aquatic toxicity	-	0.6400	64.00%
Fish aquatic toxicity	+	0.9052	90.52%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.90%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.36%	91.11%
CHEMBL340	P08684	Cytochrome P450 3A4	87.02%	91.19%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	83.80%	95.50%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	82.73%	96.77%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	82.56%	95.71%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.24%	89.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.16%	100.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	80.88%	85.14%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163088092
• LOTUS: LTS0242154
• wikiData: Q105232495