(1R,5R)-5-hydroxy-2,2,4-trimethylcyclohex-3-ene-1-carbaldehyde

Details

• Internal ID: cf806f64-4d48-4279-b0ed-1312f0dc1cc1
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Secondary alcohols
• IUPAC Name: (1R,5R)-5-hydroxy-2,2,4-trimethylcyclohex-3-ene-1-carbaldehyde
• SMILES (Canonical): CC1=CC(C(CC1O)C=O)(C)C
• SMILES (Isomeric): CC1=CC([C@@H](C[C@H]1O)C=O)(C)C
• InChI: InChI=1S/C10H16O2/c1-7-5-10(2,3)8(6-11)4-9(7)12/h5-6,8-9,12H,4H2,1-3H3/t8-,9+/m0/s1
• InChI Key: DOSSOWWECQMMRD-DTWKUNHWSA-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: 0.90
• Atomic LogP (AlogP): 1.54
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	1.0000	100.00%
Caco-2	+	0.6200	62.00%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	+	0.6286	62.86%
Subcellular localzation	Mitochondria	0.7735	77.35%
OATP2B1 inhibitior	-	0.8579	85.79%
OATP1B1 inhibitior	+	0.9156	91.56%
OATP1B3 inhibitior	+	0.9715	97.15%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	-	0.9180	91.80%
P-glycoprotein inhibitior	-	0.9692	96.92%
P-glycoprotein substrate	-	0.9295	92.95%
CYP3A4 substrate	-	0.5466	54.66%
CYP2C9 substrate	-	0.8235	82.35%
CYP2D6 substrate	-	0.7968	79.68%
CYP3A4 inhibition	-	0.8733	87.33%
CYP2C9 inhibition	-	0.9442	94.42%
CYP2C19 inhibition	-	0.8138	81.38%
CYP2D6 inhibition	-	0.9256	92.56%
CYP1A2 inhibition	-	0.9021	90.21%
CYP2C8 inhibition	-	0.9600	96.00%
CYP inhibitory promiscuity	-	0.8814	88.14%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.7057	70.57%
Carcinogenicity (trinary)	Non-required	0.6616	66.16%
Eye corrosion	-	0.8906	89.06%
Eye irritation	+	0.6736	67.36%
Skin irritation	+	0.7887	78.87%
Skin corrosion	-	0.8576	85.76%
Ames mutagenesis	-	0.6200	62.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6694	66.94%
Micronuclear	-	0.8600	86.00%
Hepatotoxicity	+	0.6960	69.60%
skin sensitisation	+	0.9185	91.85%
Respiratory toxicity	-	0.6889	68.89%
Reproductive toxicity	-	0.5667	56.67%
Mitochondrial toxicity	-	0.8125	81.25%
Nephrotoxicity	-	0.5557	55.57%
Acute Oral Toxicity (c)	III	0.8056	80.56%
Estrogen receptor binding	-	0.8919	89.19%
Androgen receptor binding	-	0.8442	84.42%
Thyroid receptor binding	-	0.8593	85.93%
Glucocorticoid receptor binding	-	0.8880	88.80%
Aromatase binding	-	0.9243	92.43%
PPAR gamma	-	0.8973	89.73%
Honey bee toxicity	-	0.9210	92.10%
Biodegradation	+	0.5500	55.00%
Crustacea aquatic toxicity	-	0.5500	55.00%
Fish aquatic toxicity	+	0.7827	78.27%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.86%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.29%	96.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.54%	100.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	83.61%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.13%	97.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.20%	89.00%

Plants that contains it

• Artemisia rutifolia

Cross-Links

• PubChem: 131080776
• LOTUS: LTS0217867
• wikiData: Q104986172