(5-Acetyloxy-6,8,9-trimethyl-13-oxatricyclo[6.5.0.01,12]tridec-6-en-4-yl) acetate

Details

• Internal ID: c9ccbfc8-c70f-4c19-b17f-566503c2a996
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: (5-acetyloxy-6,8,9-trimethyl-13-oxatricyclo[6.5.0.01,12]tridec-6-en-4-yl) acetate
• InChI: InChI=1S/C19H28O5/c1-11-10-18(5)12(2)6-7-16-19(18,24-16)9-8-15(22-13(3)20)17(11)23-14(4)21/h10,12,15-17H,6-9H2,1-5H3
• InChI Key: UPYMCEHJCPVDSR-UHFFFAOYSA-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): 65.10 Ų
• XlogP: 2.60
• Atomic LogP (AlogP): 3.16
• H-Bond Acceptor: 5
• 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	+	0.9837	98.37%
Caco-2	+	0.6569	65.69%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	+	0.5429	54.29%
Subcellular localzation	Mitochondria	0.6909	69.09%
OATP2B1 inhibitior	-	0.8603	86.03%
OATP1B1 inhibitior	+	0.9267	92.67%
OATP1B3 inhibitior	+	0.9561	95.61%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	+	0.5720	57.20%
P-glycoprotein inhibitior	-	0.4465	44.65%
P-glycoprotein substrate	-	0.7676	76.76%
CYP3A4 substrate	+	0.6450	64.50%
CYP2C9 substrate	-	0.8108	81.08%
CYP2D6 substrate	-	0.8523	85.23%
CYP3A4 inhibition	-	0.8004	80.04%
CYP2C9 inhibition	-	0.8623	86.23%
CYP2C19 inhibition	-	0.8044	80.44%
CYP2D6 inhibition	-	0.9447	94.47%
CYP1A2 inhibition	-	0.5535	55.35%
CYP2C8 inhibition	-	0.7477	74.77%
CYP inhibitory promiscuity	-	0.9437	94.37%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8943	89.43%
Carcinogenicity (trinary)	Non-required	0.6439	64.39%
Eye corrosion	-	0.9853	98.53%
Eye irritation	-	0.8979	89.79%
Skin irritation	-	0.5356	53.56%
Skin corrosion	-	0.9394	93.94%
Ames mutagenesis	-	0.5500	55.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6932	69.32%
Micronuclear	-	0.5900	59.00%
Hepatotoxicity	+	0.6409	64.09%
skin sensitisation	-	0.6455	64.55%
Respiratory toxicity	-	0.5333	53.33%
Reproductive toxicity	+	0.6503	65.03%
Mitochondrial toxicity	+	0.6375	63.75%
Nephrotoxicity	+	0.5000	50.00%
Acute Oral Toxicity (c)	III	0.5288	52.88%
Estrogen receptor binding	+	0.8908	89.08%
Androgen receptor binding	+	0.5220	52.20%
Thyroid receptor binding	+	0.5898	58.98%
Glucocorticoid receptor binding	+	0.6832	68.32%
Aromatase binding	-	0.4871	48.71%
PPAR gamma	+	0.7024	70.24%
Honey bee toxicity	-	0.8077	80.77%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.5805	58.05%
Fish aquatic toxicity	+	0.9901	99.01%

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	96.45%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.30%	96.09%
CHEMBL2581	P07339	Cathepsin D	87.14%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.14%	94.45%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	85.34%	94.80%
CHEMBL340	P08684	Cytochrome P450 3A4	85.09%	91.19%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.60%	100.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.43%	95.56%
CHEMBL3922	P50579	Methionine aminopeptidase 2	81.68%	97.28%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.07%	97.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.81%	89.00%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	80.50%	94.08%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.25%	95.89%
CHEMBL5028	O14672	ADAM10	80.02%	97.50%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 73318464
• LOTUS: LTS0102024
• wikiData: Q105277069