4,7-dimethyl-2-propan-2-yl-2,7a-dihydro-1aH-naphtho[2,3-b]oxiren-7-ol

Details

• Internal ID: f5dffea6-4a16-4589-a3f0-453370a15a10
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: 4,7-dimethyl-2-propan-2-yl-2,7a-dihydro-1aH-naphtho[2,3-b]oxiren-7-ol
• InChI: InChI=1S/C15H20O2/c1-8(2)12-10-7-9(3)5-6-11(10)15(4,16)14-13(12)17-14/h5-8,12-14,16H,1-4H3
• InChI Key: UCPJRNGBCVLKTH-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₀O₂
• Molecular Weight: 232.32 g/mol
• Exact Mass: 232.146329876 g/mol
• Topological Polar Surface Area (TPSA): 32.80 Ų
• XlogP: 2.50
• Atomic LogP (AlogP): 2.72
• H-Bond Acceptor: 2
• 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	+	0.9927	99.27%
Caco-2	+	0.6009	60.09%
Blood Brain Barrier	+	0.7500	75.00%
Human oral bioavailability	-	0.5000	50.00%
Subcellular localzation	Mitochondria	0.5087	50.87%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9035	90.35%
OATP1B3 inhibitior	+	0.9616	96.16%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.8494	84.94%
P-glycoprotein inhibitior	-	0.9029	90.29%
P-glycoprotein substrate	-	0.8251	82.51%
CYP3A4 substrate	-	0.5130	51.30%
CYP2C9 substrate	-	0.5894	58.94%
CYP2D6 substrate	-	0.7138	71.38%
CYP3A4 inhibition	-	0.9708	97.08%
CYP2C9 inhibition	-	0.8134	81.34%
CYP2C19 inhibition	-	0.6293	62.93%
CYP2D6 inhibition	-	0.8868	88.68%
CYP1A2 inhibition	+	0.5338	53.38%
CYP2C8 inhibition	-	0.8405	84.05%
CYP inhibitory promiscuity	-	0.7614	76.14%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8708	87.08%
Carcinogenicity (trinary)	Non-required	0.5934	59.34%
Eye corrosion	-	0.9503	95.03%
Eye irritation	-	0.6567	65.67%
Skin irritation	-	0.6078	60.78%
Skin corrosion	-	0.8901	89.01%
Ames mutagenesis	-	0.7500	75.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5183	51.83%
Micronuclear	-	0.6141	61.41%
Hepatotoxicity	+	0.6375	63.75%
skin sensitisation	+	0.4733	47.33%
Respiratory toxicity	-	0.5444	54.44%
Reproductive toxicity	-	0.5889	58.89%
Mitochondrial toxicity	-	0.5375	53.75%
Nephrotoxicity	-	0.7332	73.32%
Acute Oral Toxicity (c)	III	0.6528	65.28%
Estrogen receptor binding	-	0.6130	61.30%
Androgen receptor binding	-	0.6106	61.06%
Thyroid receptor binding	-	0.5000	50.00%
Glucocorticoid receptor binding	-	0.8493	84.93%
Aromatase binding	-	0.8155	81.55%
PPAR gamma	-	0.6142	61.42%
Honey bee toxicity	-	0.9551	95.51%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	+	0.6100	61.00%
Fish aquatic toxicity	+	0.6722	67.22%

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	95.92%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.71%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	88.44%	85.14%
CHEMBL253	P34972	Cannabinoid CB2 receptor	87.54%	97.25%
CHEMBL3492	P49721	Proteasome Macropain subunit	85.11%	90.24%
CHEMBL4581	P52732	Kinesin-like protein 1	84.76%	93.18%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	84.60%	100.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.41%	89.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.37%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	84.11%	94.73%
CHEMBL2581	P07339	Cathepsin D	83.94%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.42%	86.33%
CHEMBL4208	P20618	Proteasome component C5	81.98%	90.00%
CHEMBL1951	P21397	Monoamine oxidase A	81.80%	91.49%

Plants that contains it

• Taiwania cryptomerioides
• Zanthoxylum zanthoxyloides

Cross-Links

• PubChem: 162988160
• LOTUS: LTS0079703
• wikiData: Q105375230