3-Formyl-4,4,6-trimethylcyclohexa-2,5-dienol

Details

• Internal ID: ab226360-f2b6-45d6-bd59-e270d7835f13
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Secondary alcohols
• IUPAC Name: 3-hydroxy-4,6,6-trimethylcyclohexa-1,4-diene-1-carbaldehyde
• SMILES (Canonical): CC1=CC(C(=CC1O)C=O)(C)C
• SMILES (Isomeric): CC1=CC(C(=CC1O)C=O)(C)C
• InChI: InChI=1S/C10H14O2/c1-7-5-10(2,3)8(6-11)4-9(7)12/h4-6,9,12H,1-3H3
• InChI Key: CHLDALNTQGWQLM-UHFFFAOYSA-N
• Popularity: 1 reference 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: 1.00
• Atomic LogP (AlogP): 1.46
• 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	+	0.9965	99.65%
Caco-2	+	0.8343	83.43%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	+	0.7000	70.00%
Subcellular localzation	Mitochondria	0.8172	81.72%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8856	88.56%
OATP1B3 inhibitior	+	0.9664	96.64%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.9311	93.11%
P-glycoprotein inhibitior	-	0.9580	95.80%
P-glycoprotein substrate	-	0.9392	93.92%
CYP3A4 substrate	-	0.5619	56.19%
CYP2C9 substrate	-	0.7982	79.82%
CYP2D6 substrate	-	0.8518	85.18%
CYP3A4 inhibition	-	0.7928	79.28%
CYP2C9 inhibition	-	0.8898	88.98%
CYP2C19 inhibition	-	0.7947	79.47%
CYP2D6 inhibition	-	0.9291	92.91%
CYP1A2 inhibition	-	0.8496	84.96%
CYP2C8 inhibition	-	0.9275	92.75%
CYP inhibitory promiscuity	-	0.7494	74.94%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.6757	67.57%
Carcinogenicity (trinary)	Non-required	0.6341	63.41%
Eye corrosion	-	0.5903	59.03%
Eye irritation	+	0.8887	88.87%
Skin irritation	+	0.7691	76.91%
Skin corrosion	-	0.8247	82.47%
Ames mutagenesis	-	0.6200	62.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7821	78.21%
Micronuclear	-	0.7400	74.00%
Hepatotoxicity	+	0.5960	59.60%
skin sensitisation	+	0.9002	90.02%
Respiratory toxicity	-	0.7000	70.00%
Reproductive toxicity	-	0.5667	56.67%
Mitochondrial toxicity	-	0.8250	82.50%
Nephrotoxicity	+	0.5297	52.97%
Acute Oral Toxicity (c)	III	0.7991	79.91%
Estrogen receptor binding	-	0.8997	89.97%
Androgen receptor binding	-	0.8556	85.56%
Thyroid receptor binding	-	0.8113	81.13%
Glucocorticoid receptor binding	-	0.9328	93.28%
Aromatase binding	-	0.8288	82.88%
PPAR gamma	-	0.9216	92.16%
Honey bee toxicity	-	0.9135	91.35%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.6000	60.00%
Fish aquatic toxicity	+	0.8601	86.01%

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	90.35%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	85.41%	96.09%
CHEMBL3492	P49721	Proteasome Macropain subunit	85.15%	90.24%
CHEMBL2581	P07339	Cathepsin D	84.44%	98.95%

Plants that contains it

• Carum carvi

Cross-Links

• PubChem: 12309880
• LOTUS: LTS0004357
• wikiData: Q104958991