[(1S,3R,7S,8S,8aR)-3,7-dimethyl-8-[2-[(2R)-6-oxo-2,3-dihydropyran-2-yl]ethyl]-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2R)-2-methylbutanoate

Details

• Internal ID: 67025a20-fa63-4a1f-bac4-be5d56265b4c
• Taxonomy: Organoheterocyclic compounds > Pyrans > Pyranones and derivatives > Dihydropyranones
• IUPAC Name: [(1S,3R,7S,8S,8aR)-3,7-dimethyl-8-[2-[(2R)-6-oxo-2,3-dihydropyran-2-yl]ethyl]-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2R)-2-methylbutanoate
• InChI: InChI=1S/C24H34O4/c1-5-16(3)24(26)28-21-14-15(2)13-18-10-9-17(4)20(23(18)21)12-11-19-7-6-8-22(25)27-19/h6,8-10,13,15-17,19-21,23H,5,7,11-12,14H2,1-4H3/t15-,16+,17-,19-,20-,21-,23-/m0/s1
• InChI Key: SPIVMHAGTHFLMO-ZYMANQMLSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₄H₃₄O₄
• Molecular Weight: 386.50 g/mol
• Exact Mass: 386.24570956 g/mol
• Topological Polar Surface Area (TPSA): 52.60 Ų
• XlogP: 5.40
• Atomic LogP (AlogP): 5.00
• H-Bond Acceptor: 4
• H-Bond Donor: 0
• Rotatable Bonds: 6

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	+	0.7069	70.69%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	-	0.8286	82.86%
Subcellular localzation	Mitochondria	0.6257	62.57%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8420	84.20%
OATP1B3 inhibitior	+	0.9612	96.12%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	+	0.9087	90.87%
P-glycoprotein inhibitior	+	0.9009	90.09%
P-glycoprotein substrate	+	0.7450	74.50%
CYP3A4 substrate	+	0.6599	65.99%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.9101	91.01%
CYP3A4 inhibition	+	0.5052	50.52%
CYP2C9 inhibition	-	0.8972	89.72%
CYP2C19 inhibition	-	0.7573	75.73%
CYP2D6 inhibition	-	0.9194	91.94%
CYP1A2 inhibition	-	0.8279	82.79%
CYP2C8 inhibition	+	0.7394	73.94%
CYP inhibitory promiscuity	-	0.6756	67.56%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.7122	71.22%
Eye corrosion	-	0.9868	98.68%
Eye irritation	-	0.9677	96.77%
Skin irritation	-	0.6215	62.15%
Skin corrosion	-	0.9564	95.64%
Ames mutagenesis	-	0.6054	60.54%
Human Ether-a-go-go-Related Gene inhibition	+	0.8654	86.54%
Micronuclear	-	0.7000	70.00%
Hepatotoxicity	+	0.8875	88.75%
skin sensitisation	-	0.8027	80.27%
Respiratory toxicity	+	0.7667	76.67%
Reproductive toxicity	+	0.8667	86.67%
Mitochondrial toxicity	+	0.6375	63.75%
Nephrotoxicity	-	0.8865	88.65%
Acute Oral Toxicity (c)	III	0.7190	71.90%
Estrogen receptor binding	+	0.8132	81.32%
Androgen receptor binding	+	0.7459	74.59%
Thyroid receptor binding	-	0.5793	57.93%
Glucocorticoid receptor binding	+	0.7507	75.07%
Aromatase binding	+	0.5703	57.03%
PPAR gamma	-	0.6138	61.38%
Honey bee toxicity	-	0.8276	82.76%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	+	0.5100	51.00%
Fish aquatic toxicity	+	0.9959	99.59%

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	96.11%	97.25%
CHEMBL2581	P07339	Cathepsin D	94.12%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.49%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.94%	97.09%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.88%	96.09%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	88.17%	96.47%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.11%	94.45%
CHEMBL3359	P21462	Formyl peptide receptor 1	82.88%	93.56%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	82.80%	91.07%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.35%	95.56%
CHEMBL4208	P20618	Proteasome component C5	80.90%	90.00%
CHEMBL4072	P07858	Cathepsin B	80.01%	93.67%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 15883076
• LOTUS: LTS0057795
• wikiData: Q77420655