[5-(2-hydroxy-4,5,7a,7b-tetramethyl-2,3,3a,5,6,7-hexahydro-1aH-naphtho[1,2-b]oxiren-4-yl)-3-methylpent-2-enyl] acetate

Details

• Internal ID: f781791e-a82d-4e48-a28f-cb1cad1f3e6c
• Taxonomy: Organoheterocyclic compounds > Oxepanes
• IUPAC Name: [5-(2-hydroxy-4,5,7a,7b-tetramethyl-2,3,3a,5,6,7-hexahydro-1aH-naphtho[1,2-b]oxiren-4-yl)-3-methylpent-2-enyl] acetate
• InChI: InChI=1S/C22H36O4/c1-14(9-12-25-16(3)23)7-10-20(4)15(2)8-11-21(5)18(20)13-17(24)19-22(21,6)26-19/h9,15,17-19,24H,7-8,10-13H2,1-6H3
• InChI Key: OCJOLSOZGQTKDJ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₂H₃₆O₄
• Molecular Weight: 364.50 g/mol
• Exact Mass: 364.26135963 g/mol
• Topological Polar Surface Area (TPSA): 59.10 Ų
• XlogP: 4.50
• Atomic LogP (AlogP): 4.26
• H-Bond Acceptor: 4
• H-Bond Donor: 1
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9849	98.49%
Caco-2	+	0.5649	56.49%
Blood Brain Barrier	+	0.7500	75.00%
Human oral bioavailability	+	0.5429	54.29%
Subcellular localzation	Mitochondria	0.6875	68.75%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8604	86.04%
OATP1B3 inhibitior	+	0.9558	95.58%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.7250	72.50%
BSEP inhibitior	+	0.6461	64.61%
P-glycoprotein inhibitior	-	0.6227	62.27%
P-glycoprotein substrate	-	0.6808	68.08%
CYP3A4 substrate	+	0.6865	68.65%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8480	84.80%
CYP3A4 inhibition	-	0.8533	85.33%
CYP2C9 inhibition	-	0.7762	77.62%
CYP2C19 inhibition	-	0.8303	83.03%
CYP2D6 inhibition	-	0.9422	94.22%
CYP1A2 inhibition	-	0.7196	71.96%
CYP2C8 inhibition	-	0.5776	57.76%
CYP inhibitory promiscuity	-	0.9373	93.73%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.6605	66.05%
Eye corrosion	-	0.9900	99.00%
Eye irritation	-	0.9445	94.45%
Skin irritation	-	0.5312	53.12%
Skin corrosion	-	0.9535	95.35%
Ames mutagenesis	-	0.6700	67.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5000	50.00%
Micronuclear	-	0.6200	62.00%
Hepatotoxicity	-	0.5833	58.33%
skin sensitisation	-	0.7805	78.05%
Respiratory toxicity	+	0.5778	57.78%
Reproductive toxicity	+	0.8444	84.44%
Mitochondrial toxicity	+	0.6000	60.00%
Nephrotoxicity	+	0.5000	50.00%
Acute Oral Toxicity (c)	III	0.4410	44.10%
Estrogen receptor binding	+	0.7577	75.77%
Androgen receptor binding	+	0.6676	66.76%
Thyroid receptor binding	+	0.6404	64.04%
Glucocorticoid receptor binding	+	0.7492	74.92%
Aromatase binding	+	0.7359	73.59%
PPAR gamma	-	0.5603	56.03%
Honey bee toxicity	-	0.7612	76.12%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	+	0.5245	52.45%
Fish aquatic toxicity	+	0.9786	97.86%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL253	P34972	Cannabinoid CB2 receptor	96.75%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.54%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.23%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.26%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.74%	97.09%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	89.54%	95.50%
CHEMBL340	P08684	Cytochrome P450 3A4	86.07%	91.19%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	84.58%	91.07%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.19%	100.00%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	81.91%	82.69%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	81.40%	92.62%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.20%	86.33%
CHEMBL1907601	P11802	Cyclin-dependent kinase 4/cyclin D1	80.02%	98.99%

Plants that contains it

• Goyazianthus tetrastichus

Cross-Links

• PubChem: 163033558
• LOTUS: LTS0176224
• wikiData: Q105189408