[(1R,4aS,7S,8aS)-7-acetyloxy-2-formyl-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl acetate

Details

• Internal ID: 7fde6048-2425-4747-a4a6-b2f9eac82be5
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Dicarboxylic acids and derivatives
• IUPAC Name: [(1R,4aS,7S,8aS)-7-acetyloxy-2-formyl-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl acetate
• InChI: InChI=1S/C19H28O5/c1-12(21)23-11-16-14(10-20)6-7-17-18(3,4)8-15(24-13(2)22)9-19(16,17)5/h6,10,15-17H,7-9,11H2,1-5H3/t15-,16-,17-,19+/m0/s1
• InChI Key: BWAFOKWXGDOVFA-LSTDLKDCSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₂₈O₅
• Molecular Weight: 336.40 g/mol
• Exact Mass: 336.19367399 g/mol
• Topological Polar Surface Area (TPSA): 69.70 Ų
• XlogP: 2.80
• Atomic LogP (AlogP): 3.07
• H-Bond Acceptor: 5
• H-Bond Donor: 0
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9963	99.63%
Caco-2	+	0.7054	70.54%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	-	0.5429	54.29%
Subcellular localzation	Mitochondria	0.8773	87.73%
OATP2B1 inhibitior	-	0.8602	86.02%
OATP1B1 inhibitior	+	0.8725	87.25%
OATP1B3 inhibitior	+	0.8803	88.03%
MATE1 inhibitior	+	0.6000	60.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	-	0.6765	67.65%
P-glycoprotein inhibitior	-	0.5633	56.33%
P-glycoprotein substrate	-	0.8000	80.00%
CYP3A4 substrate	+	0.6035	60.35%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.9036	90.36%
CYP3A4 inhibition	-	0.7215	72.15%
CYP2C9 inhibition	-	0.7951	79.51%
CYP2C19 inhibition	-	0.7281	72.81%
CYP2D6 inhibition	-	0.9404	94.04%
CYP1A2 inhibition	-	0.8661	86.61%
CYP2C8 inhibition	-	0.6515	65.15%
CYP inhibitory promiscuity	-	0.6814	68.14%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8413	84.13%
Carcinogenicity (trinary)	Non-required	0.5692	56.92%
Eye corrosion	-	0.9895	98.95%
Eye irritation	-	0.8867	88.67%
Skin irritation	-	0.7095	70.95%
Skin corrosion	-	0.9858	98.58%
Ames mutagenesis	-	0.5900	59.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3667	36.67%
Micronuclear	-	0.6400	64.00%
Hepatotoxicity	-	0.6548	65.48%
skin sensitisation	-	0.5664	56.64%
Respiratory toxicity	-	0.6000	60.00%
Reproductive toxicity	+	0.8333	83.33%
Mitochondrial toxicity	+	0.5250	52.50%
Nephrotoxicity	+	0.5934	59.34%
Acute Oral Toxicity (c)	III	0.7326	73.26%
Estrogen receptor binding	+	0.7386	73.86%
Androgen receptor binding	-	0.5160	51.60%
Thyroid receptor binding	+	0.6041	60.41%
Glucocorticoid receptor binding	+	0.7253	72.53%
Aromatase binding	+	0.5207	52.07%
PPAR gamma	+	0.5518	55.18%
Honey bee toxicity	-	0.8114	81.14%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.6455	64.55%
Fish aquatic toxicity	+	1.0000	100.00%

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	97.63%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.60%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.36%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.61%	94.45%
CHEMBL340	P08684	Cytochrome P450 3A4	85.31%	91.19%
CHEMBL4208	P20618	Proteasome component C5	82.80%	90.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.52%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.09%	97.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.95%	86.33%
CHEMBL2581	P07339	Cathepsin D	81.45%	98.95%
CHEMBL5028	O14672	ADAM10	81.39%	97.50%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.96%	100.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 15379374
• LOTUS: LTS0020953
• wikiData: Q104947050