11-Hydroxy-5,5,8-trimethyl-10-oxatricyclo[7.2.1.03,7]dodec-2-ene-2-carbaldehyde

Details

• Internal ID: 5589fd2a-20cc-46f0-98a5-56445ae74528
• Taxonomy: Organoheterocyclic compounds > Tetrahydrofurans
• IUPAC Name: 11-hydroxy-5,5,8-trimethyl-10-oxatricyclo[7.2.1.03,7]dodec-2-ene-2-carbaldehyde
• InChI: InChI=1S/C15H22O3/c1-8-10-5-15(2,3)6-11(10)12(7-16)9-4-13(8)18-14(9)17/h7-10,13-14,17H,4-6H2,1-3H3
• InChI Key: JTDLKHLQSBHHRH-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₂O₃
• Molecular Weight: 250.33 g/mol
• Exact Mass: 250.15689456 g/mol
• Topological Polar Surface Area (TPSA): 46.50 Ų
• XlogP: 1.80
• Atomic LogP (AlogP): 2.29
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9947	99.47%
Caco-2	+	0.5979	59.79%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	-	0.5286	52.86%
Subcellular localzation	Mitochondria	0.6913	69.13%
OATP2B1 inhibitior	-	0.8539	85.39%
OATP1B1 inhibitior	+	0.8430	84.30%
OATP1B3 inhibitior	+	0.9428	94.28%
MATE1 inhibitior	-	0.7800	78.00%
OCT2 inhibitior	-	0.7500	75.00%
BSEP inhibitior	-	0.9470	94.70%
P-glycoprotein inhibitior	-	0.8460	84.60%
P-glycoprotein substrate	-	0.7480	74.80%
CYP3A4 substrate	+	0.5770	57.70%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8529	85.29%
CYP3A4 inhibition	-	0.8240	82.40%
CYP2C9 inhibition	-	0.7242	72.42%
CYP2C19 inhibition	-	0.6927	69.27%
CYP2D6 inhibition	-	0.9411	94.11%
CYP1A2 inhibition	-	0.5873	58.73%
CYP2C8 inhibition	-	0.8415	84.15%
CYP inhibitory promiscuity	-	0.9010	90.10%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.9300	93.00%
Carcinogenicity (trinary)	Non-required	0.5388	53.88%
Eye corrosion	-	0.9721	97.21%
Eye irritation	-	0.9406	94.06%
Skin irritation	-	0.5556	55.56%
Skin corrosion	-	0.9283	92.83%
Ames mutagenesis	+	0.6100	61.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5000	50.00%
Micronuclear	-	0.7800	78.00%
Hepatotoxicity	+	0.5159	51.59%
skin sensitisation	-	0.5857	58.57%
Respiratory toxicity	-	0.5778	57.78%
Reproductive toxicity	+	0.7281	72.81%
Mitochondrial toxicity	+	0.7125	71.25%
Nephrotoxicity	+	0.5516	55.16%
Acute Oral Toxicity (c)	III	0.5389	53.89%
Estrogen receptor binding	-	0.5988	59.88%
Androgen receptor binding	-	0.6008	60.08%
Thyroid receptor binding	+	0.5874	58.74%
Glucocorticoid receptor binding	-	0.7322	73.22%
Aromatase binding	-	0.8921	89.21%
PPAR gamma	-	0.6850	68.50%
Honey bee toxicity	-	0.8631	86.31%
Biodegradation	-	0.9250	92.50%
Crustacea aquatic toxicity	-	0.5600	56.00%
Fish aquatic toxicity	+	0.9833	98.33%

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	96.69%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.55%	91.11%
CHEMBL226	P30542	Adenosine A1 receptor	91.49%	95.93%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.25%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.02%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.42%	100.00%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	87.35%	96.77%
CHEMBL3401	O75469	Pregnane X receptor	83.43%	94.73%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	82.25%	86.92%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.86%	89.00%
CHEMBL221	P23219	Cyclooxygenase-1	81.79%	90.17%
CHEMBL253	P34972	Cannabinoid CB2 receptor	80.73%	97.25%

Plants that contains it

• Vitis chunganensis

Cross-Links

• PubChem: 78148074
• LOTUS: LTS0012819
• wikiData: Q105001018