(1aR,2aS,6aS,7S,7aR)-7-(hydroxymethyl)-3,3,6a,7a-tetramethyl-1a,2a,4,5,6,7-hexahydronaphtho[2,3-b]oxiren-2-one

Details

• Internal ID: e1121f0f-de58-4b30-a9b2-0ed69e296686
• Taxonomy: Organoheterocyclic compounds > Oxepanes
• IUPAC Name: (1aR,2aS,6aS,7S,7aR)-7-(hydroxymethyl)-3,3,6a,7a-tetramethyl-1a,2a,4,5,6,7-hexahydronaphtho[2,3-b]oxiren-2-one
• InChI: InChI=1S/C15H24O3/c1-13(2)6-5-7-14(3)9(8-16)15(4)12(18-15)10(17)11(13)14/h9,11-12,16H,5-8H2,1-4H3/t9-,11+,12+,14+,15-/m1/s1
• InChI Key: AHPUPUJYVYUVKA-WIAIPBKYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₄O₃
• Molecular Weight: 252.35 g/mol
• Exact Mass: 252.17254462 g/mol
• Topological Polar Surface Area (TPSA): 49.80 Ų
• XlogP: 2.50
• Atomic LogP (AlogP): 2.17
• 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	+	0.9784	97.84%
Caco-2	+	0.6948	69.48%
Blood Brain Barrier	+	0.7750	77.50%
Human oral bioavailability	-	0.5000	50.00%
Subcellular localzation	Mitochondria	0.6427	64.27%
OATP2B1 inhibitior	-	0.8481	84.81%
OATP1B1 inhibitior	+	0.8387	83.87%
OATP1B3 inhibitior	+	0.9352	93.52%
MATE1 inhibitior	-	0.9812	98.12%
OCT2 inhibitior	-	0.5817	58.17%
BSEP inhibitior	-	0.8676	86.76%
P-glycoprotein inhibitior	-	0.9174	91.74%
P-glycoprotein substrate	-	0.9289	92.89%
CYP3A4 substrate	+	0.5172	51.72%
CYP2C9 substrate	-	0.8084	80.84%
CYP2D6 substrate	-	0.7934	79.34%
CYP3A4 inhibition	-	0.8755	87.55%
CYP2C9 inhibition	-	0.5216	52.16%
CYP2C19 inhibition	-	0.6962	69.62%
CYP2D6 inhibition	-	0.9346	93.46%
CYP1A2 inhibition	-	0.6477	64.77%
CYP2C8 inhibition	-	0.9255	92.55%
CYP inhibitory promiscuity	-	0.9164	91.64%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.6869	68.69%
Eye corrosion	-	0.9804	98.04%
Eye irritation	-	0.7583	75.83%
Skin irritation	-	0.6980	69.80%
Skin corrosion	-	0.9469	94.69%
Ames mutagenesis	-	0.7000	70.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6357	63.57%
Micronuclear	-	0.7400	74.00%
Hepatotoxicity	-	0.5875	58.75%
skin sensitisation	-	0.7417	74.17%
Respiratory toxicity	-	0.5667	56.67%
Reproductive toxicity	+	0.6222	62.22%
Mitochondrial toxicity	+	0.6375	63.75%
Nephrotoxicity	+	0.5095	50.95%
Acute Oral Toxicity (c)	III	0.5891	58.91%
Estrogen receptor binding	+	0.5385	53.85%
Androgen receptor binding	+	0.5446	54.46%
Thyroid receptor binding	+	0.5772	57.72%
Glucocorticoid receptor binding	-	0.5590	55.90%
Aromatase binding	-	0.6863	68.63%
PPAR gamma	-	0.7468	74.68%
Honey bee toxicity	-	0.9258	92.58%
Biodegradation	-	0.6000	60.00%
Crustacea aquatic toxicity	-	0.6300	63.00%
Fish aquatic toxicity	+	0.9380	93.80%

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	96.52%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.30%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	90.69%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.39%	97.09%
CHEMBL218	P21554	Cannabinoid CB1 receptor	86.53%	96.61%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.69%	95.56%
CHEMBL2581	P07339	Cathepsin D	85.33%	98.95%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.44%	100.00%
CHEMBL3401	O75469	Pregnane X receptor	80.25%	94.73%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163092000
• LOTUS: LTS0109377
• wikiData: Q104912396