6-[(1R,2S,4aS,8aS)-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-3-(hydroxymethyl)-4-methoxypyran-2-one

Details

• Internal ID: 4ab560d0-b156-4b96-9fac-910afc6a274f
• Taxonomy: Organoheterocyclic compounds > Pyrans > Pyranones and derivatives
• IUPAC Name: 6-[(1R,2S,4aS,8aS)-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-3-(hydroxymethyl)-4-methoxypyran-2-one
• InChI: InChI=1S/C18H24O4/c1-11-7-8-12-5-3-4-6-13(12)17(11)16-9-15(21-2)14(10-19)18(20)22-16/h7-9,11-13,17,19H,3-6,10H2,1-2H3/t11-,12-,13-,17+/m0/s1
• InChI Key: YJHFAFJKTXEFDR-NEULZYRMSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₂₄O₄
• Molecular Weight: 304.40 g/mol
• Exact Mass: 304.16745924 g/mol
• Topological Polar Surface Area (TPSA): 55.80 Ų
• XlogP: 3.70
• Atomic LogP (AlogP): 3.24
• H-Bond Acceptor: 4
• H-Bond Donor: 1
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9783	97.83%
Caco-2	+	0.8427	84.27%
Blood Brain Barrier	-	0.5250	52.50%
Human oral bioavailability	+	0.6000	60.00%
Subcellular localzation	Mitochondria	0.8114	81.14%
OATP2B1 inhibitior	-	0.8584	85.84%
OATP1B1 inhibitior	+	0.8658	86.58%
OATP1B3 inhibitior	+	0.9414	94.14%
MATE1 inhibitior	-	0.7800	78.00%
OCT2 inhibitior	-	0.7000	70.00%
BSEP inhibitior	+	0.6583	65.83%
P-glycoprotein inhibitior	-	0.6703	67.03%
P-glycoprotein substrate	-	0.7254	72.54%
CYP3A4 substrate	+	0.5609	56.09%
CYP2C9 substrate	+	0.6056	60.56%
CYP2D6 substrate	-	0.8488	84.88%
CYP3A4 inhibition	+	0.5169	51.69%
CYP2C9 inhibition	-	0.6507	65.07%
CYP2C19 inhibition	+	0.5427	54.27%
CYP2D6 inhibition	-	0.8504	85.04%
CYP1A2 inhibition	+	0.6125	61.25%
CYP2C8 inhibition	-	0.7223	72.23%
CYP inhibitory promiscuity	+	0.7802	78.02%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9200	92.00%
Carcinogenicity (trinary)	Non-required	0.7648	76.48%
Eye corrosion	-	0.9812	98.12%
Eye irritation	-	0.9818	98.18%
Skin irritation	-	0.8260	82.60%
Skin corrosion	-	0.9768	97.68%
Ames mutagenesis	-	0.5674	56.74%
Human Ether-a-go-go-Related Gene inhibition	+	0.7349	73.49%
Micronuclear	-	0.7100	71.00%
Hepatotoxicity	-	0.5444	54.44%
skin sensitisation	-	0.8278	82.78%
Respiratory toxicity	+	0.5667	56.67%
Reproductive toxicity	+	0.7778	77.78%
Mitochondrial toxicity	-	0.5625	56.25%
Nephrotoxicity	-	0.8731	87.31%
Acute Oral Toxicity (c)	II	0.3813	38.13%
Estrogen receptor binding	+	0.5733	57.33%
Androgen receptor binding	+	0.6691	66.91%
Thyroid receptor binding	-	0.5176	51.76%
Glucocorticoid receptor binding	+	0.6761	67.61%
Aromatase binding	+	0.5437	54.37%
PPAR gamma	+	0.6553	65.53%
Honey bee toxicity	-	0.8968	89.68%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.5649	56.49%
Fish aquatic toxicity	+	0.9679	96.79%

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	98.55%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.44%	86.33%
CHEMBL2581	P07339	Cathepsin D	90.41%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.39%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.34%	97.09%
CHEMBL241	Q14432	Phosphodiesterase 3A	87.75%	92.94%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.89%	89.00%
CHEMBL1871	P10275	Androgen Receptor	86.46%	96.43%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	86.26%	94.00%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	85.69%	92.62%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.09%	95.89%
CHEMBL3401	O75469	Pregnane X receptor	84.68%	94.73%
CHEMBL2664	P23526	Adenosylhomocysteinase	81.08%	86.67%
CHEMBL4530	P00488	Coagulation factor XIII	80.89%	96.00%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	80.49%	97.14%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 162941373
• LOTUS: LTS0203274
• wikiData: Q105349257