2,6,8-Trimethyltricyclo[5.3.1.01,5]undec-8-ene-6-carbaldehyde

Details

• Internal ID: a3464085-92e9-4020-b743-c7fb934a254d
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Cedrane and isocedrane sesquiterpenoids
• IUPAC Name: 2,6,8-trimethyltricyclo[5.3.1.01,5]undec-8-ene-6-carbaldehyde
• SMILES (Canonical): CC1CCC2C13CC=C(C(C3)C2(C)C=O)C
• SMILES (Isomeric): CC1CCC2C13CC=C(C(C3)C2(C)C=O)C
• InChI: InChI=1S/C15H22O/c1-10-6-7-15-8-12(10)14(3,9-16)13(15)5-4-11(15)2/h6,9,11-13H,4-5,7-8H2,1-3H3
• InChI Key: IIRSXUDXJJMDJP-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₂O
• Molecular Weight: 218.33 g/mol
• Exact Mass: 218.167065321 g/mol
• Topological Polar Surface Area (TPSA): 17.10 Ų
• XlogP: 3.30
• Atomic LogP (AlogP): 3.59
• H-Bond Acceptor: 1
• 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	+	0.9962	99.62%
Caco-2	+	0.7446	74.46%
Blood Brain Barrier	+	0.9500	95.00%
Human oral bioavailability	+	0.5857	58.57%
Subcellular localzation	Lysosomes	0.6433	64.33%
OATP2B1 inhibitior	-	0.8528	85.28%
OATP1B1 inhibitior	+	0.9201	92.01%
OATP1B3 inhibitior	+	0.9458	94.58%
MATE1 inhibitior	-	0.8200	82.00%
OCT2 inhibitior	-	0.6250	62.50%
BSEP inhibitior	-	0.8881	88.81%
P-glycoprotein inhibitior	-	0.9361	93.61%
P-glycoprotein substrate	-	0.8585	85.85%
CYP3A4 substrate	+	0.5310	53.10%
CYP2C9 substrate	-	0.7830	78.30%
CYP2D6 substrate	-	0.7325	73.25%
CYP3A4 inhibition	-	0.8845	88.45%
CYP2C9 inhibition	-	0.7739	77.39%
CYP2C19 inhibition	-	0.7417	74.17%
CYP2D6 inhibition	-	0.9366	93.66%
CYP1A2 inhibition	-	0.7394	73.94%
CYP2C8 inhibition	-	0.8354	83.54%
CYP inhibitory promiscuity	-	0.7819	78.19%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8300	83.00%
Carcinogenicity (trinary)	Non-required	0.5212	52.12%
Eye corrosion	-	0.9189	91.89%
Eye irritation	-	0.8475	84.75%
Skin irritation	+	0.6350	63.50%
Skin corrosion	-	0.9826	98.26%
Ames mutagenesis	-	0.6300	63.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6491	64.91%
Micronuclear	-	0.9900	99.00%
Hepatotoxicity	-	0.6125	61.25%
skin sensitisation	+	0.8506	85.06%
Respiratory toxicity	-	0.6444	64.44%
Reproductive toxicity	-	0.5889	58.89%
Mitochondrial toxicity	-	0.5250	52.50%
Nephrotoxicity	+	0.4542	45.42%
Acute Oral Toxicity (c)	III	0.8069	80.69%
Estrogen receptor binding	-	0.5000	50.00%
Androgen receptor binding	-	0.6390	63.90%
Thyroid receptor binding	-	0.6292	62.92%
Glucocorticoid receptor binding	-	0.7771	77.71%
Aromatase binding	-	0.7789	77.89%
PPAR gamma	-	0.7403	74.03%
Honey bee toxicity	-	0.8765	87.65%
Biodegradation	-	0.5250	52.50%
Crustacea aquatic toxicity	+	0.7000	70.00%
Fish aquatic toxicity	+	0.9932	99.32%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.18%	95.56%
CHEMBL253	P34972	Cannabinoid CB2 receptor	89.04%	97.25%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.31%	100.00%
CHEMBL3492	P49721	Proteasome Macropain subunit	86.22%	90.24%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.08%	97.09%
CHEMBL4803	P29474	Nitric-oxide synthase, endothelial	85.63%	86.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	85.48%	96.09%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	82.75%	94.80%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	81.80%	91.11%

Plants that contains it

• Juniperus recurva

Cross-Links

• PubChem: 162906641
• LOTUS: LTS0182120
• wikiData: Q105113724