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

Details

• Internal ID: 39af2509-6cda-4364-929d-d594facff40f
• Taxonomy: Organoheterocyclic compounds > Oxepanes
• IUPAC Name: (1aR,2aR,4S,6aR,7S,7aR)-4-hydroxy-7-(hydroxymethyl)-3,3,6a,7a-tetramethyl-1a,2a,4,5,6,7-hexahydronaphtho[2,3-b]oxiren-2-one
• InChI: InChI=1S/C15H24O4/c1-13(2)9(17)5-6-14(3)8(7-16)15(4)12(19-15)10(18)11(13)14/h8-9,11-12,16-17H,5-7H2,1-4H3/t8-,9+,11+,12+,14-,15-/m1/s1
• InChI Key: YPCORLCLAAQRFS-ZZHPKZEWSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₄O₄
• Molecular Weight: 268.35 g/mol
• Exact Mass: 268.16745924 g/mol
• Topological Polar Surface Area (TPSA): 70.10 Ų
• XlogP: 1.00
• Atomic LogP (AlogP): 1.14
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9725	97.25%
Caco-2	-	0.5442	54.42%
Blood Brain Barrier	+	0.6135	61.35%
Human oral bioavailability	+	0.5286	52.86%
Subcellular localzation	Mitochondria	0.7035	70.35%
OATP2B1 inhibitior	-	0.8514	85.14%
OATP1B1 inhibitior	+	0.8924	89.24%
OATP1B3 inhibitior	+	0.9140	91.40%
MATE1 inhibitior	-	0.9812	98.12%
OCT2 inhibitior	-	0.6900	69.00%
BSEP inhibitior	-	0.8972	89.72%
P-glycoprotein inhibitior	-	0.9244	92.44%
P-glycoprotein substrate	-	0.8889	88.89%
CYP3A4 substrate	+	0.5947	59.47%
CYP2C9 substrate	-	0.8205	82.05%
CYP2D6 substrate	-	0.7846	78.46%
CYP3A4 inhibition	-	0.6009	60.09%
CYP2C9 inhibition	-	0.6509	65.09%
CYP2C19 inhibition	-	0.7998	79.98%
CYP2D6 inhibition	-	0.9516	95.16%
CYP1A2 inhibition	-	0.7156	71.56%
CYP2C8 inhibition	-	0.9267	92.67%
CYP inhibitory promiscuity	-	0.9561	95.61%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.6980	69.80%
Eye corrosion	-	0.9891	98.91%
Eye irritation	-	0.8881	88.81%
Skin irritation	-	0.6637	66.37%
Skin corrosion	-	0.9511	95.11%
Ames mutagenesis	-	0.7585	75.85%
Human Ether-a-go-go-Related Gene inhibition	-	0.6178	61.78%
Micronuclear	-	0.7800	78.00%
Hepatotoxicity	-	0.6467	64.67%
skin sensitisation	-	0.8390	83.90%
Respiratory toxicity	+	0.5778	57.78%
Reproductive toxicity	+	0.7778	77.78%
Mitochondrial toxicity	+	0.6875	68.75%
Nephrotoxicity	+	0.5341	53.41%
Acute Oral Toxicity (c)	III	0.5654	56.54%
Estrogen receptor binding	+	0.6249	62.49%
Androgen receptor binding	-	0.4859	48.59%
Thyroid receptor binding	+	0.5598	55.98%
Glucocorticoid receptor binding	+	0.5520	55.20%
Aromatase binding	-	0.6270	62.70%
PPAR gamma	-	0.7730	77.30%
Honey bee toxicity	-	0.8938	89.38%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.5500	55.00%
Fish aquatic toxicity	+	0.8852	88.52%

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	94.81%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.91%	97.09%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.49%	96.09%
CHEMBL2581	P07339	Cathepsin D	87.55%	98.95%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.49%	100.00%
CHEMBL226	P30542	Adenosine A1 receptor	83.95%	95.93%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.35%	95.56%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.63%	95.89%
CHEMBL1871	P10275	Androgen Receptor	80.90%	96.43%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	80.71%	96.21%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 44559676
• LOTUS: LTS0006854
• wikiData: Q105351642