(1R,4R,6R,9Z,11S,12S)-12-(hydroxymethyl)-4,12-dimethyl-5-oxatricyclo[9.1.0.04,6]dodec-9-ene-9-carbaldehyde

Details

• Internal ID: 471f1bd1-4207-4919-b6f5-725b22583b62
• Taxonomy: Organoheterocyclic compounds > Epoxides
• IUPAC Name: (1R,4R,6R,9Z,11S,12S)-12-(hydroxymethyl)-4,12-dimethyl-5-oxatricyclo[9.1.0.04,6]dodec-9-ene-9-carbaldehyde
• InChI: InChI=1S/C15H22O3/c1-14(9-17)11-5-6-15(2)13(18-15)4-3-10(8-16)7-12(11)14/h7-8,11-13,17H,3-6,9H2,1-2H3/b10-7-/t11-,12+,13-,14+,15-/m1/s1
• InChI Key: AELSZYYNQJBBIG-OJUBKRKKSA-N
• Popularity: 3 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): 49.80 Ų
• XlogP: 1.40
• Atomic LogP (AlogP): 2.09
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9861	98.61%
Caco-2	+	0.8548	85.48%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	-	0.7429	74.29%
Subcellular localzation	Mitochondria	0.5555	55.55%
OATP2B1 inhibitior	-	0.8578	85.78%
OATP1B1 inhibitior	+	0.8825	88.25%
OATP1B3 inhibitior	+	0.9587	95.87%
MATE1 inhibitior	-	0.8612	86.12%
OCT2 inhibitior	-	0.5000	50.00%
BSEP inhibitior	-	0.5721	57.21%
P-glycoprotein inhibitior	-	0.8792	87.92%
P-glycoprotein substrate	-	0.8634	86.34%
CYP3A4 substrate	+	0.6122	61.22%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8522	85.22%
CYP3A4 inhibition	-	0.6944	69.44%
CYP2C9 inhibition	-	0.6538	65.38%
CYP2C19 inhibition	-	0.7280	72.80%
CYP2D6 inhibition	-	0.9026	90.26%
CYP1A2 inhibition	-	0.5207	52.07%
CYP2C8 inhibition	-	0.7894	78.94%
CYP inhibitory promiscuity	-	0.8386	83.86%
UGT catelyzed	-	0.8000	80.00%
Carcinogenicity (binary)	-	0.8600	86.00%
Carcinogenicity (trinary)	Non-required	0.6303	63.03%
Eye corrosion	-	0.9384	93.84%
Eye irritation	-	0.9852	98.52%
Skin irritation	-	0.6424	64.24%
Skin corrosion	-	0.9432	94.32%
Ames mutagenesis	-	0.7170	71.70%
Human Ether-a-go-go-Related Gene inhibition	-	0.5116	51.16%
Micronuclear	-	0.7200	72.00%
Hepatotoxicity	+	0.5681	56.81%
skin sensitisation	+	0.5769	57.69%
Respiratory toxicity	+	0.6444	64.44%
Reproductive toxicity	-	0.5111	51.11%
Mitochondrial toxicity	-	0.5250	52.50%
Nephrotoxicity	+	0.4736	47.36%
Acute Oral Toxicity (c)	III	0.6418	64.18%
Estrogen receptor binding	+	0.7482	74.82%
Androgen receptor binding	+	0.5643	56.43%
Thyroid receptor binding	+	0.6436	64.36%
Glucocorticoid receptor binding	+	0.7820	78.20%
Aromatase binding	-	0.5375	53.75%
PPAR gamma	-	0.5750	57.50%
Honey bee toxicity	-	0.9179	91.79%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.6500	65.00%
Fish aquatic toxicity	+	0.8108	81.08%

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	96.12%	96.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	90.63%	100.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.35%	95.56%
CHEMBL253	P34972	Cannabinoid CB2 receptor	90.00%	97.25%
CHEMBL233	P35372	Mu opioid receptor	87.97%	97.93%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.12%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.03%	86.33%
CHEMBL4208	P20618	Proteasome component C5	85.61%	90.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.30%	94.45%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.79%	95.89%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	81.31%	95.50%
CHEMBL5028	O14672	ADAM10	81.20%	97.50%
CHEMBL3137262	O60341	LSD1/CoREST complex	80.99%	97.09%

Plants that contains it

• Aristolochia kaempferi

Cross-Links

• PubChem: 100974494
• LOTUS: LTS0254796
• wikiData: Q104910138