4-[(E,2R)-7-hydroxy-6-methylhept-5-en-2-yl]benzaldehyde

Details

• Internal ID: ba7cdb42-8c5e-4d3c-9ed6-d6e46cf7efc0
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: 4-[(E,2R)-7-hydroxy-6-methylhept-5-en-2-yl]benzaldehyde
• SMILES (Canonical): CC(CCC=C(C)CO)C1=CC=C(C=C1)C=O
• SMILES (Isomeric): C[C@H](CC/C=C(\C)/CO)C1=CC=C(C=C1)C=O
• InChI: InChI=1S/C15H20O2/c1-12(10-16)4-3-5-13(2)15-8-6-14(11-17)7-9-15/h4,6-9,11,13,16H,3,5,10H2,1-2H3/b12-4+/t13-/m1/s1
• InChI Key: IFGXWDSCDATMFF-YKAQBRKTSA-N
• Popularity: 0 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): 37.30 Ų
• XlogP: 3.20
• Atomic LogP (AlogP): 3.32
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9955	99.55%
Caco-2	+	0.9216	92.16%
Blood Brain Barrier	+	0.8500	85.00%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Mitochondria	0.5603	56.03%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8986	89.86%
OATP1B3 inhibitior	+	0.8929	89.29%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.5500	55.00%
BSEP inhibitior	-	0.5401	54.01%
P-glycoprotein inhibitior	-	0.9589	95.89%
P-glycoprotein substrate	-	0.8017	80.17%
CYP3A4 substrate	-	0.6470	64.70%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7623	76.23%
CYP3A4 inhibition	-	0.7105	71.05%
CYP2C9 inhibition	-	0.8299	82.99%
CYP2C19 inhibition	-	0.7873	78.73%
CYP2D6 inhibition	-	0.8206	82.06%
CYP1A2 inhibition	-	0.6181	61.81%
CYP2C8 inhibition	-	0.9818	98.18%
CYP inhibitory promiscuity	-	0.7214	72.14%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.8028	80.28%
Carcinogenicity (trinary)	Non-required	0.6967	69.67%
Eye corrosion	-	0.8601	86.01%
Eye irritation	-	0.6705	67.05%
Skin irritation	-	0.6362	63.62%
Skin corrosion	-	0.9879	98.79%
Ames mutagenesis	-	0.8400	84.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6477	64.77%
Micronuclear	-	0.9900	99.00%
Hepatotoxicity	-	0.5851	58.51%
skin sensitisation	+	0.7975	79.75%
Respiratory toxicity	+	0.5222	52.22%
Reproductive toxicity	-	0.5584	55.84%
Mitochondrial toxicity	-	0.8750	87.50%
Nephrotoxicity	+	0.4814	48.14%
Acute Oral Toxicity (c)	III	0.9045	90.45%
Estrogen receptor binding	-	0.7622	76.22%
Androgen receptor binding	-	0.6426	64.26%
Thyroid receptor binding	-	0.6175	61.75%
Glucocorticoid receptor binding	-	0.5503	55.03%
Aromatase binding	-	0.5666	56.66%
PPAR gamma	-	0.5345	53.45%
Honey bee toxicity	-	0.9339	93.39%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.7400	74.00%
Fish aquatic toxicity	+	0.9919	99.19%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	95.65%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.95%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	90.73%	94.73%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.23%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.40%	94.45%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	86.95%	96.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	82.24%	91.11%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	81.78%	94.08%
CHEMBL3359	P21462	Formyl peptide receptor 1	81.47%	93.56%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	81.20%	90.71%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	80.21%	100.00%

Plants that contains it

• Moquiniastrum paniculatum

Cross-Links

• PubChem: 162882756
• LOTUS: LTS0060953
• wikiData: Q105112147