3-Hydroxyperillaldehyde

Details

• Internal ID: 2551d959-703e-4013-9b57-1838ca739576
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Menthane monoterpenoids
• IUPAC Name: (3R,4S)-3-hydroxy-4-prop-1-en-2-ylcyclohexene-1-carbaldehyde
• SMILES (Canonical): CC(=C)C1CCC(=CC1O)C=O
• SMILES (Isomeric): CC(=C)[C@@H]1CCC(=C[C@H]1O)C=O
• InChI: InChI=1S/C10H14O2/c1-7(2)9-4-3-8(6-11)5-10(9)12/h5-6,9-10,12H,1,3-4H2,2H3/t9-,10+/m0/s1
• InChI Key: CGYLWHVYZDSTDR-VHSXEESVSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₄O₂
• Molecular Weight: 166.22 g/mol
• Exact Mass: 166.099379685 g/mol
• Topological Polar Surface Area (TPSA): 37.30 Ų
• XlogP: 1.30
• Atomic LogP (AlogP): 1.46
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 2

Synonyms

• AKOS040763001
• 1932348-11-2

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9956	99.56%
Caco-2	-	0.6401	64.01%
Blood Brain Barrier	-	0.5750	57.50%
Human oral bioavailability	-	0.5286	52.86%
Subcellular localzation	Mitochondria	0.7814	78.14%
OATP2B1 inhibitior	-	0.8516	85.16%
OATP1B1 inhibitior	+	0.9090	90.90%
OATP1B3 inhibitior	+	0.9420	94.20%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.7000	70.00%
BSEP inhibitior	-	0.9402	94.02%
P-glycoprotein inhibitior	-	0.9789	97.89%
P-glycoprotein substrate	-	0.8792	87.92%
CYP3A4 substrate	-	0.5774	57.74%
CYP2C9 substrate	-	0.6091	60.91%
CYP2D6 substrate	-	0.8300	83.00%
CYP3A4 inhibition	-	0.8717	87.17%
CYP2C9 inhibition	-	0.8853	88.53%
CYP2C19 inhibition	-	0.7826	78.26%
CYP2D6 inhibition	-	0.8549	85.49%
CYP1A2 inhibition	-	0.7812	78.12%
CYP2C8 inhibition	-	0.9449	94.49%
CYP inhibitory promiscuity	-	0.8023	80.23%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8028	80.28%
Carcinogenicity (trinary)	Non-required	0.6270	62.70%
Eye corrosion	-	0.6442	64.42%
Eye irritation	+	0.6785	67.85%
Skin irritation	+	0.7241	72.41%
Skin corrosion	-	0.7784	77.84%
Ames mutagenesis	-	0.8600	86.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6183	61.83%
Micronuclear	-	0.8900	89.00%
Hepatotoxicity	+	0.6125	61.25%
skin sensitisation	+	0.7913	79.13%
Respiratory toxicity	-	0.7667	76.67%
Reproductive toxicity	+	0.6111	61.11%
Mitochondrial toxicity	-	0.8125	81.25%
Nephrotoxicity	+	0.5053	50.53%
Acute Oral Toxicity (c)	III	0.7588	75.88%
Estrogen receptor binding	-	0.9284	92.84%
Androgen receptor binding	-	0.8505	85.05%
Thyroid receptor binding	-	0.8482	84.82%
Glucocorticoid receptor binding	-	0.7388	73.88%
Aromatase binding	-	0.8102	81.02%
PPAR gamma	-	0.8220	82.20%
Honey bee toxicity	-	0.9143	91.43%
Biodegradation	-	0.5500	55.00%
Crustacea aquatic toxicity	-	0.6700	67.00%
Fish aquatic toxicity	+	0.9257	92.57%

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	93.74%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.48%	95.56%
CHEMBL1994	P08235	Mineralocorticoid receptor	88.09%	100.00%
CHEMBL2581	P07339	Cathepsin D	87.77%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	86.79%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	85.53%	91.49%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	81.38%	95.89%

Plants that contains it

• Ammodaucus leucotrichus

Cross-Links

• PubChem: 102065501
• LOTUS: LTS0183670
• wikiData: Q104958406