[(3R,3aR,9aS,9bS)-3,6,9-trimethyl-2-oxo-3a,4,5,7,9a,9b-hexahydroazuleno[4,5-b]furan-3-yl] (Z)-2-methylbut-2-enoate

Details

• Internal ID: 1995bea1-1992-4fe7-afe0-f7b5d8e176be
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acid esters
• IUPAC Name: [(3R,3aR,9aS,9bS)-3,6,9-trimethyl-2-oxo-3a,4,5,7,9a,9b-hexahydroazuleno[4,5-b]furan-3-yl] (Z)-2-methylbut-2-enoate
• InChI: InChI=1S/C20H26O4/c1-6-11(2)18(21)24-20(5)15-10-8-12(3)14-9-7-13(4)16(14)17(15)23-19(20)22/h6-7,15-17H,8-10H2,1-5H3/b11-6-/t15-,16+,17-,20-/m1/s1
• InChI Key: OXXDMPVAKVTTPQ-JONMUUOPSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₆O₄
• Molecular Weight: 330.40 g/mol
• Exact Mass: 330.18310931 g/mol
• Topological Polar Surface Area (TPSA): 52.60 Ų
• XlogP: 3.10
• Atomic LogP (AlogP): 3.87
• H-Bond Acceptor: 4
• H-Bond Donor: 0
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9895	98.95%
Caco-2	+	0.7202	72.02%
Blood Brain Barrier	+	0.7750	77.50%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Mitochondria	0.6383	63.83%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8912	89.12%
OATP1B3 inhibitior	+	0.9069	90.69%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	0.6750	67.50%
BSEP inhibitior	+	0.6324	63.24%
P-glycoprotein inhibitior	-	0.4549	45.49%
P-glycoprotein substrate	-	0.7115	71.15%
CYP3A4 substrate	+	0.6633	66.33%
CYP2C9 substrate	-	0.6140	61.40%
CYP2D6 substrate	-	0.8857	88.57%
CYP3A4 inhibition	-	0.8109	81.09%
CYP2C9 inhibition	-	0.7127	71.27%
CYP2C19 inhibition	-	0.7633	76.33%
CYP2D6 inhibition	-	0.9411	94.11%
CYP1A2 inhibition	+	0.7995	79.95%
CYP2C8 inhibition	-	0.6402	64.02%
CYP inhibitory promiscuity	-	0.8928	89.28%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.5373	53.73%
Eye corrosion	-	0.9711	97.11%
Eye irritation	-	0.8986	89.86%
Skin irritation	+	0.5000	50.00%
Skin corrosion	-	0.9124	91.24%
Ames mutagenesis	-	0.6500	65.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4738	47.38%
Micronuclear	-	0.7000	70.00%
Hepatotoxicity	+	0.7711	77.11%
skin sensitisation	-	0.7880	78.80%
Respiratory toxicity	+	0.6111	61.11%
Reproductive toxicity	+	0.5111	51.11%
Mitochondrial toxicity	+	0.8375	83.75%
Nephrotoxicity	+	0.7365	73.65%
Acute Oral Toxicity (c)	III	0.4354	43.54%
Estrogen receptor binding	+	0.6478	64.78%
Androgen receptor binding	+	0.6437	64.37%
Thyroid receptor binding	+	0.5173	51.73%
Glucocorticoid receptor binding	+	0.6925	69.25%
Aromatase binding	-	0.7131	71.31%
PPAR gamma	+	0.5704	57.04%
Honey bee toxicity	-	0.7174	71.74%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.5300	53.00%
Fish aquatic toxicity	+	0.9941	99.41%

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	95.43%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	92.67%	97.25%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.90%	89.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.78%	95.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	88.04%	99.23%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.33%	96.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.85%	100.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.28%	94.45%
CHEMBL241	Q14432	Phosphodiesterase 3A	84.91%	92.94%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	82.52%	91.07%
CHEMBL1871	P10275	Androgen Receptor	82.35%	96.43%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.14%	86.33%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.54%	97.09%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163064326
• LOTUS: LTS0265162
• wikiData: Q105203020