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

Details

• Internal ID: 426a6cdb-365c-484a-8561-42c930698da2
• Taxonomy: Organoheterocyclic compounds > Oxepanes
• IUPAC Name: (1aR,2R,4aS,5S,7R,8aS)-1a,5-dimethyl-7-prop-1-en-2-yl-2,3,4,4a,5,6,7,8-octahydronaphtho[1,8a-b]oxiren-2-ol
• InChI: InChI=1S/C15H24O2/c1-9(2)11-7-10(3)12-5-6-13(16)14(4)15(12,8-11)17-14/h10-13,16H,1,5-8H2,2-4H3/t10-,11+,12-,13+,14+,15-/m0/s1
• InChI Key: FPAJRRSIWPSYOP-QAIIKZMUSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₄O₂
• Molecular Weight: 236.35 g/mol
• Exact Mass: 236.177630004 g/mol
• Topological Polar Surface Area (TPSA): 32.80 Ų
• XlogP: 3.10
• Atomic LogP (AlogP): 2.91
• 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	+	0.9917	99.17%
Caco-2	+	0.6630	66.30%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Lysosomes	0.4678	46.78%
OATP2B1 inhibitior	-	0.8519	85.19%
OATP1B1 inhibitior	+	0.9411	94.11%
OATP1B3 inhibitior	+	0.9471	94.71%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.6250	62.50%
BSEP inhibitior	-	0.8985	89.85%
P-glycoprotein inhibitior	-	0.9470	94.70%
P-glycoprotein substrate	-	0.7064	70.64%
CYP3A4 substrate	+	0.6435	64.35%
CYP2C9 substrate	-	0.8038	80.38%
CYP2D6 substrate	-	0.6995	69.95%
CYP3A4 inhibition	-	0.6717	67.17%
CYP2C9 inhibition	-	0.6305	63.05%
CYP2C19 inhibition	+	0.5729	57.29%
CYP2D6 inhibition	-	0.9351	93.51%
CYP1A2 inhibition	-	0.5000	50.00%
CYP2C8 inhibition	-	0.8326	83.26%
CYP inhibitory promiscuity	-	0.9102	91.02%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9000	90.00%
Carcinogenicity (trinary)	Non-required	0.5742	57.42%
Eye corrosion	-	0.9855	98.55%
Eye irritation	-	0.5486	54.86%
Skin irritation	-	0.5375	53.75%
Skin corrosion	-	0.9269	92.69%
Ames mutagenesis	-	0.7000	70.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6058	60.58%
Micronuclear	-	0.8000	80.00%
Hepatotoxicity	+	0.5301	53.01%
skin sensitisation	-	0.6578	65.78%
Respiratory toxicity	+	0.5111	51.11%
Reproductive toxicity	+	0.9111	91.11%
Mitochondrial toxicity	+	0.8000	80.00%
Nephrotoxicity	+	0.5201	52.01%
Acute Oral Toxicity (c)	III	0.6300	63.00%
Estrogen receptor binding	+	0.5345	53.45%
Androgen receptor binding	+	0.5316	53.16%
Thyroid receptor binding	-	0.5228	52.28%
Glucocorticoid receptor binding	+	0.7512	75.12%
Aromatase binding	-	0.5305	53.05%
PPAR gamma	-	0.7702	77.02%
Honey bee toxicity	-	0.7585	75.85%
Biodegradation	+	0.5500	55.00%
Crustacea aquatic toxicity	+	0.5900	59.00%
Fish aquatic toxicity	+	0.9654	96.54%

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	94.65%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.40%	96.09%
CHEMBL241	Q14432	Phosphodiesterase 3A	90.98%	92.94%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	87.71%	96.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.55%	97.09%
CHEMBL1951	P21397	Monoamine oxidase A	87.43%	91.49%
CHEMBL253	P34972	Cannabinoid CB2 receptor	87.34%	97.25%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.24%	100.00%
CHEMBL1871	P10275	Androgen Receptor	83.21%	96.43%
CHEMBL237	P41145	Kappa opioid receptor	82.22%	98.10%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.84%	89.00%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	80.34%	95.50%
CHEMBL340	P08684	Cytochrome P450 3A4	80.17%	91.19%
CHEMBL4803	P29474	Nitric-oxide synthase, endothelial	80.13%	86.00%

Plants that contains it

• Cyperus rotundus

Cross-Links

• PubChem: 162982343
• LOTUS: LTS0271437
• wikiData: Q105186666