(1R,6S,11R)-11-(2-hydroxypropan-2-yl)-4-prop-2-enyl-7,9,10-trioxatricyclo[4.3.3.01,6]dodec-4-en-3-one

Details

• Internal ID: ce5f8bb2-a1d3-4e94-9e5c-2545e1e66a98
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Ethers > Acetals > Ketals
• IUPAC Name: (1R,6S,11R)-11-(2-hydroxypropan-2-yl)-4-prop-2-enyl-7,9,10-trioxatricyclo[4.3.3.01,6]dodec-4-en-3-one
• InChI: InChI=1S/C15H20O5/c1-4-5-10-6-14-8-12(13(2,3)17)20-15(14,7-11(10)16)19-9-18-14/h4,6,12,17H,1,5,7-9H2,2-3H3/t12-,14-,15+/m1/s1
• InChI Key: XZZQHLCFYXEGRV-YUELXQCFSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₀O₅
• Molecular Weight: 280.32 g/mol
• Exact Mass: 280.13107373 g/mol
• Topological Polar Surface Area (TPSA): 65.00 Ų
• XlogP: 0.60
• Atomic LogP (AlogP): 1.46
• H-Bond Acceptor: 5
• H-Bond Donor: 1
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9906	99.06%
Caco-2	+	0.6162	61.62%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Mitochondria	0.8298	82.98%
OATP2B1 inhibitior	-	0.8580	85.80%
OATP1B1 inhibitior	+	0.9066	90.66%
OATP1B3 inhibitior	+	0.9308	93.08%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	-	0.5000	50.00%
P-glycoprotein inhibitior	-	0.8604	86.04%
P-glycoprotein substrate	-	0.8257	82.57%
CYP3A4 substrate	+	0.5703	57.03%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8594	85.94%
CYP3A4 inhibition	-	0.6739	67.39%
CYP2C9 inhibition	-	0.8533	85.33%
CYP2C19 inhibition	-	0.8428	84.28%
CYP2D6 inhibition	-	0.9116	91.16%
CYP1A2 inhibition	-	0.7992	79.92%
CYP2C8 inhibition	-	0.8121	81.21%
CYP inhibitory promiscuity	-	0.8693	86.93%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9400	94.00%
Carcinogenicity (trinary)	Non-required	0.6096	60.96%
Eye corrosion	-	0.9788	97.88%
Eye irritation	-	0.5914	59.14%
Skin irritation	-	0.6630	66.30%
Skin corrosion	-	0.9189	91.89%
Ames mutagenesis	-	0.5300	53.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5575	55.75%
Micronuclear	-	0.7200	72.00%
Hepatotoxicity	+	0.6054	60.54%
skin sensitisation	-	0.6500	65.00%
Respiratory toxicity	-	0.5333	53.33%
Reproductive toxicity	+	0.6222	62.22%
Mitochondrial toxicity	+	0.5625	56.25%
Nephrotoxicity	-	0.6053	60.53%
Acute Oral Toxicity (c)	III	0.4832	48.32%
Estrogen receptor binding	+	0.5595	55.95%
Androgen receptor binding	+	0.5367	53.67%
Thyroid receptor binding	+	0.6284	62.84%
Glucocorticoid receptor binding	-	0.4675	46.75%
Aromatase binding	-	0.6150	61.50%
PPAR gamma	+	0.5717	57.17%
Honey bee toxicity	-	0.8051	80.51%
Biodegradation	-	0.6000	60.00%
Crustacea aquatic toxicity	-	0.5200	52.00%
Fish aquatic toxicity	+	0.9856	98.56%

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	97.92%	91.11%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	93.80%	89.34%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.46%	94.45%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	92.39%	85.14%
CHEMBL253	P34972	Cannabinoid CB2 receptor	92.30%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.54%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.35%	95.56%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	88.87%	93.04%
CHEMBL2581	P07339	Cathepsin D	87.31%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	85.24%	94.73%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.28%	89.00%

Plants that contains it

• Illicium tashiroi

Cross-Links

• PubChem: 101635448
• LOTUS: LTS0149198
• wikiData: Q105345267