(4S)-4-[(2R)-2-hydroxy-6-methylhept-5-en-2-yl]cyclohexene-1-carbaldehyde

Details

• Internal ID: 7f0eb8da-e839-48ed-988f-f1b5858dba1a
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: (4S)-4-[(2R)-2-hydroxy-6-methylhept-5-en-2-yl]cyclohexene-1-carbaldehyde
• SMILES (Canonical): CC(=CCCC(C)(C1CCC(=CC1)C=O)O)C
• SMILES (Isomeric): CC(=CCC[C@](C)([C@H]1CCC(=CC1)C=O)O)C
• InChI: InChI=1S/C15H24O2/c1-12(2)5-4-10-15(3,17)14-8-6-13(11-16)7-9-14/h5-6,11,14,17H,4,7-10H2,1-3H3/t14-,15-/m1/s1
• InChI Key: ZNAQPVISWOZOCF-HUUCEWRRSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₄O₂
• Molecular Weight: 236.35 g/mol
• Exact Mass: 236.177630004 g/mol
• Topological Polar Surface Area (TPSA): 37.30 Ų
• XlogP: 3.10
• Atomic LogP (AlogP): 3.41
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9965	99.65%
Caco-2	+	0.7568	75.68%
Blood Brain Barrier	+	0.9000	90.00%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Mitochondria	0.7128	71.28%
OATP2B1 inhibitior	-	0.8497	84.97%
OATP1B1 inhibitior	+	0.8930	89.30%
OATP1B3 inhibitior	+	0.9340	93.40%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.6250	62.50%
BSEP inhibitior	-	0.5093	50.93%
P-glycoprotein inhibitior	-	0.9566	95.66%
P-glycoprotein substrate	-	0.8764	87.64%
CYP3A4 substrate	-	0.5000	50.00%
CYP2C9 substrate	-	0.8111	81.11%
CYP2D6 substrate	-	0.8578	85.78%
CYP3A4 inhibition	-	0.8317	83.17%
CYP2C9 inhibition	-	0.7263	72.63%
CYP2C19 inhibition	-	0.7845	78.45%
CYP2D6 inhibition	-	0.9252	92.52%
CYP1A2 inhibition	-	0.7505	75.05%
CYP2C8 inhibition	-	0.8374	83.74%
CYP inhibitory promiscuity	-	0.8022	80.22%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.8128	81.28%
Carcinogenicity (trinary)	Non-required	0.6297	62.97%
Eye corrosion	-	0.9423	94.23%
Eye irritation	+	0.6522	65.22%
Skin irritation	+	0.5941	59.41%
Skin corrosion	-	0.9847	98.47%
Ames mutagenesis	-	0.7400	74.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4530	45.30%
Micronuclear	-	0.9900	99.00%
Hepatotoxicity	+	0.5032	50.32%
skin sensitisation	+	0.8912	89.12%
Respiratory toxicity	-	0.6778	67.78%
Reproductive toxicity	-	0.5667	56.67%
Mitochondrial toxicity	-	0.8500	85.00%
Nephrotoxicity	+	0.5945	59.45%
Acute Oral Toxicity (c)	III	0.8635	86.35%
Estrogen receptor binding	-	0.7684	76.84%
Androgen receptor binding	-	0.8227	82.27%
Thyroid receptor binding	-	0.5506	55.06%
Glucocorticoid receptor binding	-	0.5054	50.54%
Aromatase binding	-	0.7951	79.51%
PPAR gamma	+	0.6573	65.73%
Honey bee toxicity	-	0.8965	89.65%
Biodegradation	+	0.6000	60.00%
Crustacea aquatic toxicity	-	0.5900	59.00%
Fish aquatic toxicity	+	0.9572	95.72%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL253	P34972	Cannabinoid CB2 receptor	95.87%	97.25%
CHEMBL2581	P07339	Cathepsin D	94.43%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.02%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.71%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.74%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	87.77%	94.73%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.19%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.12%	97.09%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	82.85%	89.34%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.10%	95.89%

Plants that contains it

• Baccharis latifolia

Cross-Links

• PubChem: 162936027
• LOTUS: LTS0274191
• wikiData: Q105379896