[(1R,2R,10R)-10-acetyloxy-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-2-yl]methyl acetate

Details

• Internal ID: ce5a716b-4353-4ac7-a644-bc0767dda2ee
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Trichothecenes
• IUPAC Name: [(1R,2R,10R)-10-acetyloxy-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-2-yl]methyl acetate
• InChI: InChI=1S/C19H26O6/c1-11-5-6-18(9-22-12(2)20)15(7-11)25-16-14(24-13(3)21)8-17(18,4)19(16)10-23-19/h7,14-16H,5-6,8-10H2,1-4H3/t14-,15?,16?,17-,18-,19?/m1/s1
• InChI Key: IGDIDZAQDRAJRB-GRGGRPSZSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₂₆O₆
• Molecular Weight: 350.40 g/mol
• Exact Mass: 350.17293854 g/mol
• Topological Polar Surface Area (TPSA): 74.40 Ų
• XlogP: 1.20
• Atomic LogP (AlogP): 2.15
• H-Bond Acceptor: 6
• H-Bond Donor: 0
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9585	95.85%
Caco-2	+	0.6608	66.08%
Blood Brain Barrier	+	0.8750	87.50%
Human oral bioavailability	-	0.6429	64.29%
Subcellular localzation	Mitochondria	0.7613	76.13%
OATP2B1 inhibitior	-	0.8635	86.35%
OATP1B1 inhibitior	+	0.8451	84.51%
OATP1B3 inhibitior	+	0.9578	95.78%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.6500	65.00%
BSEP inhibitior	-	0.5808	58.08%
P-glycoprotein inhibitior	-	0.5759	57.59%
P-glycoprotein substrate	-	0.7646	76.46%
CYP3A4 substrate	+	0.6606	66.06%
CYP2C9 substrate	-	0.8155	81.55%
CYP2D6 substrate	-	0.8496	84.96%
CYP3A4 inhibition	-	0.9316	93.16%
CYP2C9 inhibition	-	0.8957	89.57%
CYP2C19 inhibition	-	0.8949	89.49%
CYP2D6 inhibition	-	0.9456	94.56%
CYP1A2 inhibition	-	0.8057	80.57%
CYP2C8 inhibition	-	0.6340	63.40%
CYP inhibitory promiscuity	-	0.8739	87.39%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.6257	62.57%
Eye corrosion	-	0.9870	98.70%
Eye irritation	-	0.8668	86.68%
Skin irritation	-	0.6160	61.60%
Skin corrosion	-	0.9335	93.35%
Ames mutagenesis	-	0.8300	83.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5295	52.95%
Micronuclear	-	0.6000	60.00%
Hepatotoxicity	-	0.6061	60.61%
skin sensitisation	-	0.8281	82.81%
Respiratory toxicity	-	0.6444	64.44%
Reproductive toxicity	+	0.8444	84.44%
Mitochondrial toxicity	+	0.6125	61.25%
Nephrotoxicity	+	0.6259	62.59%
Acute Oral Toxicity (c)	I	0.4148	41.48%
Estrogen receptor binding	+	0.8350	83.50%
Androgen receptor binding	+	0.6943	69.43%
Thyroid receptor binding	+	0.6481	64.81%
Glucocorticoid receptor binding	+	0.7175	71.75%
Aromatase binding	+	0.5451	54.51%
PPAR gamma	+	0.6524	65.24%
Honey bee toxicity	-	0.8039	80.39%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.5400	54.00%
Fish aquatic toxicity	+	0.9849	98.49%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.77%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.05%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	90.06%	97.25%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.15%	86.33%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.27%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.87%	97.09%
CHEMBL5028	O14672	ADAM10	84.32%	97.50%
CHEMBL2581	P07339	Cathepsin D	83.82%	98.95%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.63%	100.00%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	82.69%	94.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.41%	95.56%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	80.31%	94.80%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	80.00%	96.95%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 102515046
• LOTUS: LTS0275128
• wikiData: Q104253949