6,10,10-Trimethyl-11-oxatricyclo[7.2.1.01,5]dodecane-2-carbaldehyde

Details

• Internal ID: 11f58495-4b34-46d2-ba57-f45e05a99f49
• Taxonomy: Organoheterocyclic compounds > Oxolanes
• IUPAC Name: 6,10,10-trimethyl-11-oxatricyclo[7.2.1.01,5]dodecane-2-carbaldehyde
• SMILES (Canonical): CC1CCC2CC3(C1CCC3C=O)OC2(C)C
• SMILES (Isomeric): CC1CCC2CC3(C1CCC3C=O)OC2(C)C
• InChI: InChI=1S/C15H24O2/c1-10-4-5-11-8-15(17-14(11,2)3)12(9-16)6-7-13(10)15/h9-13H,4-8H2,1-3H3
• InChI Key: RWNMAVPZZYEQKJ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₄O₂
• Molecular Weight: 236.35 g/mol
• Exact Mass: 236.177630004 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 2.60
• Atomic LogP (AlogP): 3.20
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9950	99.50%
Caco-2	+	0.8040	80.40%
Blood Brain Barrier	+	0.9500	95.00%
Human oral bioavailability	+	0.6571	65.71%
Subcellular localzation	Lysosomes	0.3619	36.19%
OATP2B1 inhibitior	-	0.8484	84.84%
OATP1B1 inhibitior	+	0.9026	90.26%
OATP1B3 inhibitior	+	0.9675	96.75%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.7250	72.50%
BSEP inhibitior	-	0.9160	91.60%
P-glycoprotein inhibitior	-	0.9234	92.34%
P-glycoprotein substrate	-	0.8337	83.37%
CYP3A4 substrate	+	0.6050	60.50%
CYP2C9 substrate	-	0.7929	79.29%
CYP2D6 substrate	-	0.7593	75.93%
CYP3A4 inhibition	-	0.9631	96.31%
CYP2C9 inhibition	-	0.7365	73.65%
CYP2C19 inhibition	-	0.5521	55.21%
CYP2D6 inhibition	-	0.9488	94.88%
CYP1A2 inhibition	-	0.6090	60.90%
CYP2C8 inhibition	-	0.7258	72.58%
CYP inhibitory promiscuity	-	0.9542	95.42%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8100	81.00%
Carcinogenicity (trinary)	Non-required	0.6135	61.35%
Eye corrosion	-	0.8354	83.54%
Eye irritation	-	0.5682	56.82%
Skin irritation	-	0.6418	64.18%
Skin corrosion	-	0.9351	93.51%
Ames mutagenesis	-	0.6600	66.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5421	54.21%
Micronuclear	-	0.9300	93.00%
Hepatotoxicity	-	0.5000	50.00%
skin sensitisation	+	0.4900	49.00%
Respiratory toxicity	+	0.6222	62.22%
Reproductive toxicity	-	0.7333	73.33%
Mitochondrial toxicity	-	0.6750	67.50%
Nephrotoxicity	+	0.6527	65.27%
Acute Oral Toxicity (c)	III	0.6422	64.22%
Estrogen receptor binding	-	0.4881	48.81%
Androgen receptor binding	-	0.5718	57.18%
Thyroid receptor binding	+	0.5315	53.15%
Glucocorticoid receptor binding	-	0.5721	57.21%
Aromatase binding	-	0.7300	73.00%
PPAR gamma	-	0.7130	71.30%
Honey bee toxicity	-	0.8623	86.23%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	+	0.6400	64.00%
Fish aquatic toxicity	+	0.7644	76.44%

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	90.29%	91.11%
CHEMBL204	P00734	Thrombin	89.26%	96.01%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	88.26%	94.80%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.15%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.81%	100.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.18%	95.56%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	83.85%	96.38%
CHEMBL1163125	O60885	Bromodomain-containing protein 4	83.30%	97.31%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	83.09%	96.77%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	82.10%	97.14%
CHEMBL1871	P10275	Androgen Receptor	80.80%	96.43%

Plants that contains it

• Aquilaria sinensis
• Gynura japonica

Cross-Links

• PubChem: 5321322
• NPASS: NPC252691