Lactaral

Details

• Internal ID: 59acc762-628d-4897-adee-ecc3f8b8c667
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Aromatic monoterpenoids
• IUPAC Name: 4-[(2R)-2-(4,4-dimethylcyclopenten-1-yl)propyl]furan-3-carbaldehyde
• InChI: InChI=1S/C15H20O2/c1-11(12-4-5-15(2,3)7-12)6-13-9-17-10-14(13)8-16/h4,8-11H,5-7H2,1-3H3/t11-/m1/s1
• InChI Key: VTVXUNQJWFOXFX-LLVKDONJSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₀O₂
• Molecular Weight: 232.32 g/mol
• Exact Mass: 232.146329876 g/mol
• Topological Polar Surface Area (TPSA): 30.20 Ų
• XlogP: 3.20
• Atomic LogP (AlogP): 4.02
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 4

Synonyms

• 54462-53-2
• (R)-4-(2-(4,4-Dimethylcyclopent-1-en-1-yl)propyl)furan-3-carbaldehyde
• (R)-4-(2-(4,4-Dimethyl-1-cyclopenten-1-yl)propyl)-3-furancarboxaldehyde
• DTXSID40202869
• 3-Furancarboxaldehyde, 4-(2-(4,4-dimethyl-1-cyclopenten-1-yl)propyl)-, (R)-

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9956	99.56%
Caco-2	+	0.8386	83.86%
Blood Brain Barrier	+	0.9000	90.00%
Human oral bioavailability	+	0.5857	58.57%
Subcellular localzation	Mitochondria	0.4915	49.15%
OATP2B1 inhibitior	-	0.8609	86.09%
OATP1B1 inhibitior	+	0.8256	82.56%
OATP1B3 inhibitior	+	0.9177	91.77%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	0.7500	75.00%
BSEP inhibitior	-	0.7055	70.55%
P-glycoprotein inhibitior	-	0.9088	90.88%
P-glycoprotein substrate	-	0.8759	87.59%
CYP3A4 substrate	-	0.5086	50.86%
CYP2C9 substrate	-	0.8024	80.24%
CYP2D6 substrate	-	0.8381	83.81%
CYP3A4 inhibition	-	0.9241	92.41%
CYP2C9 inhibition	-	0.6704	67.04%
CYP2C19 inhibition	-	0.5071	50.71%
CYP2D6 inhibition	-	0.9159	91.59%
CYP1A2 inhibition	+	0.5319	53.19%
CYP2C8 inhibition	-	0.8743	87.43%
CYP inhibitory promiscuity	+	0.6515	65.15%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6700	67.00%
Carcinogenicity (trinary)	Non-required	0.5198	51.98%
Eye corrosion	-	0.9061	90.61%
Eye irritation	-	0.7187	71.87%
Skin irritation	-	0.5430	54.30%
Skin corrosion	-	0.9297	92.97%
Ames mutagenesis	-	0.7600	76.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.9006	90.06%
Micronuclear	-	0.8300	83.00%
Hepatotoxicity	+	0.5681	56.81%
skin sensitisation	+	0.6833	68.33%
Respiratory toxicity	-	0.5000	50.00%
Reproductive toxicity	-	0.5889	58.89%
Mitochondrial toxicity	-	0.6625	66.25%
Nephrotoxicity	+	0.7066	70.66%
Acute Oral Toxicity (c)	III	0.5742	57.42%
Estrogen receptor binding	-	0.8009	80.09%
Androgen receptor binding	-	0.7740	77.40%
Thyroid receptor binding	+	0.6659	66.59%
Glucocorticoid receptor binding	-	0.7411	74.11%
Aromatase binding	-	0.5429	54.29%
PPAR gamma	-	0.6658	66.58%
Honey bee toxicity	-	0.8980	89.80%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.6300	63.00%
Fish aquatic toxicity	+	0.9970	99.70%

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	94.01%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.55%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.53%	94.45%
CHEMBL2581	P07339	Cathepsin D	92.37%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	90.80%	94.73%
CHEMBL221	P23219	Cyclooxygenase-1	90.12%	90.17%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	86.83%	96.77%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.73%	95.56%
CHEMBL4208	P20618	Proteasome component C5	80.57%	90.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	80.54%	90.71%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 148692
• LOTUS: LTS0054054
• wikiData: Q83076203