Lactardial

Details

• Internal ID: bda1bc1c-8d3f-4f4c-95bf-b5c04a8d5832
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Monocyclic monoterpenoids
• IUPAC Name: (5S)-4-[(2R)-2-(4,4-dimethylcyclopenten-1-yl)propyl]-5-hydroxy-2,5-dihydrofuran-3-carbaldehyde
• InChI: InChI=1S/C15H22O3/c1-10(11-4-5-15(2,3)7-11)6-13-12(8-16)9-18-14(13)17/h4,8,10,14,17H,5-7,9H2,1-3H3/t10-,14+/m1/s1
• InChI Key: QQWXKXHRKQXWMC-YGRLFVJLSA-N
• Popularity: 5 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: 1.20
• Atomic LogP (AlogP): 2.60
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 4

Synonyms

• 93943-58-9
• CCRIS 1709
• DTXSID70916927
• 4-[2-(4,4-Dimethylcyclopent-1-en-1-yl)propyl]-5-hydroxy-2,5-dihydrofuran-3-carbaldehyde

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9870	98.70%
Caco-2	+	0.7059	70.59%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Mitochondria	0.7083	70.83%
OATP2B1 inhibitior	-	0.8548	85.48%
OATP1B1 inhibitior	+	0.8703	87.03%
OATP1B3 inhibitior	+	0.9273	92.73%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.8943	89.43%
P-glycoprotein inhibitior	-	0.9307	93.07%
P-glycoprotein substrate	-	0.8000	80.00%
CYP3A4 substrate	+	0.5357	53.57%
CYP2C9 substrate	-	0.8035	80.35%
CYP2D6 substrate	-	0.8603	86.03%
CYP3A4 inhibition	-	0.8478	84.78%
CYP2C9 inhibition	-	0.6547	65.47%
CYP2C19 inhibition	-	0.7232	72.32%
CYP2D6 inhibition	-	0.9370	93.70%
CYP1A2 inhibition	-	0.6959	69.59%
CYP2C8 inhibition	-	0.8649	86.49%
CYP inhibitory promiscuity	-	0.8100	81.00%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9028	90.28%
Carcinogenicity (trinary)	Non-required	0.5527	55.27%
Eye corrosion	-	0.9570	95.70%
Eye irritation	-	0.8987	89.87%
Skin irritation	-	0.6196	61.96%
Skin corrosion	-	0.9403	94.03%
Ames mutagenesis	-	0.8000	80.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7016	70.16%
Micronuclear	-	0.8500	85.00%
Hepatotoxicity	+	0.5306	53.06%
skin sensitisation	-	0.6527	65.27%
Respiratory toxicity	-	0.5111	51.11%
Reproductive toxicity	-	0.5667	56.67%
Mitochondrial toxicity	-	0.5625	56.25%
Nephrotoxicity	+	0.4617	46.17%
Acute Oral Toxicity (c)	III	0.5757	57.57%
Estrogen receptor binding	-	0.7806	78.06%
Androgen receptor binding	-	0.7790	77.90%
Thyroid receptor binding	+	0.5980	59.80%
Glucocorticoid receptor binding	+	0.5487	54.87%
Aromatase binding	-	0.7660	76.60%
PPAR gamma	-	0.7708	77.08%
Honey bee toxicity	-	0.8462	84.62%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.6900	69.00%
Fish aquatic toxicity	+	0.9957	99.57%

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	95.20%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.98%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.31%	94.45%
CHEMBL221	P23219	Cyclooxygenase-1	90.51%	90.17%
CHEMBL2581	P07339	Cathepsin D	89.46%	98.95%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	87.49%	90.71%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.90%	95.56%
CHEMBL253	P34972	Cannabinoid CB2 receptor	85.39%	97.25%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.35%	100.00%
CHEMBL3401	O75469	Pregnane X receptor	85.05%	94.73%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	83.50%	96.77%
CHEMBL3359	P21462	Formyl peptide receptor 1	83.40%	93.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.86%	97.09%
CHEMBL226	P30542	Adenosine A1 receptor	82.69%	95.93%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163619
• LOTUS: LTS0016264
• wikiData: Q82888323