[(1R,5S,6R,7R)-10-formyl-6-methyl-2-oxo-6-tricyclo[5.3.1.01,5]undec-9-enyl]methyl (E)-2-methylbut-2-enoate

Details

• Internal ID: 5ad8cfd8-a421-4ed0-9958-461316c6ec21
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acid esters
• IUPAC Name: [(1R,5S,6R,7R)-10-formyl-6-methyl-2-oxo-6-tricyclo[5.3.1.01,5]undec-9-enyl]methyl (E)-2-methylbut-2-enoate
• InChI: InChI=1S/C19H24O4/c1-4-12(2)17(22)23-11-18(3)13-5-6-14(10-20)19(9-13)15(18)7-8-16(19)21/h4,6,10,13,15H,5,7-9,11H2,1-3H3/b12-4+/t13-,15+,18-,19+/m1/s1
• InChI Key: YUKYBBOQNUTDCI-BIAANWMDSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₂₄O₄
• Molecular Weight: 316.40 g/mol
• Exact Mass: 316.16745924 g/mol
• Topological Polar Surface Area (TPSA): 60.40 Ų
• XlogP: 2.30
• Atomic LogP (AlogP): 3.02
• H-Bond Acceptor: 4
• 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	+	0.9945	99.45%
Caco-2	+	0.7100	71.00%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	+	0.5429	54.29%
Subcellular localzation	Mitochondria	0.7661	76.61%
OATP2B1 inhibitior	-	0.8620	86.20%
OATP1B1 inhibitior	+	0.8694	86.94%
OATP1B3 inhibitior	+	0.9552	95.52%
MATE1 inhibitior	+	0.6600	66.00%
OCT2 inhibitior	-	0.6500	65.00%
BSEP inhibitior	+	0.7061	70.61%
P-glycoprotein inhibitior	-	0.6698	66.98%
P-glycoprotein substrate	-	0.7808	78.08%
CYP3A4 substrate	+	0.6424	64.24%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8919	89.19%
CYP3A4 inhibition	-	0.8658	86.58%
CYP2C9 inhibition	-	0.8238	82.38%
CYP2C19 inhibition	-	0.8903	89.03%
CYP2D6 inhibition	-	0.9276	92.76%
CYP1A2 inhibition	-	0.8775	87.75%
CYP2C8 inhibition	+	0.5282	52.82%
CYP inhibitory promiscuity	-	0.8669	86.69%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9200	92.00%
Carcinogenicity (trinary)	Non-required	0.6019	60.19%
Eye corrosion	-	0.9840	98.40%
Eye irritation	-	0.9680	96.80%
Skin irritation	-	0.6077	60.77%
Skin corrosion	-	0.9807	98.07%
Ames mutagenesis	-	0.5854	58.54%
Human Ether-a-go-go-Related Gene inhibition	+	0.6499	64.99%
Micronuclear	-	0.8000	80.00%
Hepatotoxicity	+	0.5262	52.62%
skin sensitisation	-	0.7449	74.49%
Respiratory toxicity	-	0.5778	57.78%
Reproductive toxicity	+	0.6778	67.78%
Mitochondrial toxicity	+	0.5750	57.50%
Nephrotoxicity	+	0.6957	69.57%
Acute Oral Toxicity (c)	III	0.7438	74.38%
Estrogen receptor binding	+	0.7950	79.50%
Androgen receptor binding	-	0.5611	56.11%
Thyroid receptor binding	-	0.5000	50.00%
Glucocorticoid receptor binding	-	0.5550	55.50%
Aromatase binding	-	0.6650	66.50%
PPAR gamma	+	0.5299	52.99%
Honey bee toxicity	-	0.8587	85.87%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	+	0.5100	51.00%
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	95.98%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.58%	96.09%
CHEMBL221	P23219	Cyclooxygenase-1	90.98%	90.17%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	89.94%	82.69%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.64%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.27%	97.09%
CHEMBL1937	Q92769	Histone deacetylase 2	86.77%	94.75%
CHEMBL2581	P07339	Cathepsin D	85.98%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	84.64%	97.25%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.50%	100.00%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	84.19%	95.50%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.62%	99.23%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.66%	86.33%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.58%	94.45%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	80.43%	92.62%
CHEMBL241	Q14432	Phosphodiesterase 3A	80.12%	92.94%

Plants that contains it

• Jungia polita

Cross-Links

• PubChem: 162968789
• LOTUS: LTS0176299
• wikiData: Q105363334