1-(3-hydroxy-1b,2-dimethyl-2,3,4,5,5a,6-hexahydro-1aH-indeno[1,2-b]oxiren-6a-yl)ethanone

Details

• Internal ID: aee66bfa-8f8d-409c-a730-336c8216cca1
• Taxonomy: Organoheterocyclic compounds > Oxanes
• IUPAC Name: 1-(3-hydroxy-1b,2-dimethyl-2,3,4,5,5a,6-hexahydro-1aH-indeno[1,2-b]oxiren-6a-yl)ethanone
• InChI: InChI=1S/C13H20O3/c1-7-10(15)5-4-9-6-13(8(2)14)11(16-13)12(7,9)3/h7,9-11,15H,4-6H2,1-3H3
• InChI Key: IDTQMVOQRHWPMV-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₂₀O₃
• Molecular Weight: 224.30 g/mol
• Exact Mass: 224.14124450 g/mol
• Topological Polar Surface Area (TPSA): 49.80 Ų
• XlogP: 1.20
• Atomic LogP (AlogP): 1.53
• 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	+	0.9903	99.03%
Caco-2	+	0.6969	69.69%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	-	0.6000	60.00%
Subcellular localzation	Mitochondria	0.6139	61.39%
OATP2B1 inhibitior	-	0.8527	85.27%
OATP1B1 inhibitior	+	0.9454	94.54%
OATP1B3 inhibitior	+	0.9600	96.00%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.7250	72.50%
BSEP inhibitior	-	0.9115	91.15%
P-glycoprotein inhibitior	-	0.9447	94.47%
P-glycoprotein substrate	-	0.8368	83.68%
CYP3A4 substrate	+	0.6060	60.60%
CYP2C9 substrate	-	0.8214	82.14%
CYP2D6 substrate	-	0.7632	76.32%
CYP3A4 inhibition	-	0.8174	81.74%
CYP2C9 inhibition	-	0.8527	85.27%
CYP2C19 inhibition	-	0.8278	82.78%
CYP2D6 inhibition	-	0.9520	95.20%
CYP1A2 inhibition	-	0.6265	62.65%
CYP2C8 inhibition	-	0.8802	88.02%
CYP inhibitory promiscuity	-	0.9789	97.89%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.6011	60.11%
Eye corrosion	-	0.9829	98.29%
Eye irritation	-	0.9608	96.08%
Skin irritation	-	0.5198	51.98%
Skin corrosion	-	0.8477	84.77%
Ames mutagenesis	-	0.6600	66.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7243	72.43%
Micronuclear	-	0.7400	74.00%
Hepatotoxicity	+	0.5490	54.90%
skin sensitisation	-	0.7498	74.98%
Respiratory toxicity	+	0.5333	53.33%
Reproductive toxicity	+	0.8000	80.00%
Mitochondrial toxicity	+	0.8000	80.00%
Nephrotoxicity	-	0.5767	57.67%
Acute Oral Toxicity (c)	III	0.4877	48.77%
Estrogen receptor binding	+	0.5682	56.82%
Androgen receptor binding	+	0.5502	55.02%
Thyroid receptor binding	-	0.5317	53.17%
Glucocorticoid receptor binding	-	0.6039	60.39%
Aromatase binding	-	0.7021	70.21%
PPAR gamma	-	0.6863	68.63%
Honey bee toxicity	-	0.8731	87.31%
Biodegradation	+	0.5250	52.50%
Crustacea aquatic toxicity	-	0.7300	73.00%
Fish aquatic toxicity	-	0.5372	53.72%

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	95.86%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.64%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.86%	97.09%
CHEMBL340	P08684	Cytochrome P450 3A4	89.18%	91.19%
CHEMBL1951	P21397	Monoamine oxidase A	89.06%	91.49%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	87.56%	85.14%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.61%	100.00%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	81.76%	89.05%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	81.28%	96.77%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.93%	89.00%
CHEMBL259	P32245	Melanocortin receptor 4	80.58%	95.38%

Plants that contains it

• Petasites japonicus

Cross-Links

• PubChem: 131750893
• LOTUS: LTS0185014
• wikiData: Q105111529