(3S,4S)-3-hydroxy-4-propan-2-ylcyclohexene-1-carbaldehyde

Details

• Internal ID: df053de6-bddc-4a69-ad07-0ebf8ec382ea
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Menthane monoterpenoids
• IUPAC Name: (3S,4S)-3-hydroxy-4-propan-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/C10H16O2/c1-7(2)9-4-3-8(6-11)5-10(9)12/h5-7,9-10,12H,3-4H2,1-2H3/t9-,10+/m0/s1
• InChI Key: ZPACRXLIAKZISA-VHSXEESVSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₆O₂
• Molecular Weight: 168.23 g/mol
• Exact Mass: 168.115029749 g/mol
• Topological Polar Surface Area (TPSA): 37.30 Ų
• XlogP: 1.40
• Atomic LogP (AlogP): 1.54
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9966	99.66%
Caco-2	+	0.7035	70.35%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	+	0.5714	57.14%
Subcellular localzation	Mitochondria	0.8215	82.15%
OATP2B1 inhibitior	-	0.8545	85.45%
OATP1B1 inhibitior	+	0.9106	91.06%
OATP1B3 inhibitior	+	0.9527	95.27%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.6000	60.00%
BSEP inhibitior	-	0.9354	93.54%
P-glycoprotein inhibitior	-	0.9741	97.41%
P-glycoprotein substrate	-	0.9146	91.46%
CYP3A4 substrate	-	0.6005	60.05%
CYP2C9 substrate	-	0.6091	60.91%
CYP2D6 substrate	-	0.8300	83.00%
CYP3A4 inhibition	-	0.8974	89.74%
CYP2C9 inhibition	-	0.8208	82.08%
CYP2C19 inhibition	-	0.8061	80.61%
CYP2D6 inhibition	-	0.8179	81.79%
CYP1A2 inhibition	-	0.7868	78.68%
CYP2C8 inhibition	-	0.9841	98.41%
CYP inhibitory promiscuity	-	0.7295	72.95%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.8128	81.28%
Carcinogenicity (trinary)	Non-required	0.6570	65.70%
Eye corrosion	-	0.7908	79.08%
Eye irritation	-	0.6120	61.20%
Skin irritation	+	0.7240	72.40%
Skin corrosion	-	0.7799	77.99%
Ames mutagenesis	-	0.7400	74.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5971	59.71%
Micronuclear	-	0.9200	92.00%
Hepatotoxicity	+	0.6568	65.68%
skin sensitisation	+	0.8349	83.49%
Respiratory toxicity	-	0.5778	57.78%
Reproductive toxicity	+	0.5778	57.78%
Mitochondrial toxicity	-	0.7250	72.50%
Nephrotoxicity	+	0.4526	45.26%
Acute Oral Toxicity (c)	III	0.8077	80.77%
Estrogen receptor binding	-	0.9467	94.67%
Androgen receptor binding	-	0.7860	78.60%
Thyroid receptor binding	-	0.8855	88.55%
Glucocorticoid receptor binding	-	0.8589	85.89%
Aromatase binding	-	0.9195	91.95%
PPAR gamma	-	0.8889	88.89%
Honey bee toxicity	-	0.9443	94.43%
Biodegradation	-	0.5500	55.00%
Crustacea aquatic toxicity	-	0.6700	67.00%
Fish aquatic toxicity	+	0.9081	90.81%

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	93.35%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.41%	95.56%
CHEMBL2581	P07339	Cathepsin D	89.83%	98.95%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.98%	100.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	86.32%	95.89%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	83.51%	91.11%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	81.97%	90.71%

Plants that contains it

• Eucalyptus camaldulensis

Cross-Links

• PubChem: 9989621
• LOTUS: LTS0021601
• wikiData: Q105380803