8,12-Dihydroxy-2,6,10-trimethyldodeca-2,6,10-trienal

Details

• Internal ID: f00ccd69-34f9-40f9-a439-1744d0552c79
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: 8,12-dihydroxy-2,6,10-trimethyldodeca-2,6,10-trienal
• SMILES (Canonical): CC(=CC(CC(=CCO)C)O)CCC=C(C)C=O
• SMILES (Isomeric): CC(=CC(CC(=CCO)C)O)CCC=C(C)C=O
• InChI: InChI=1S/C15H24O3/c1-12(5-4-6-14(3)11-17)9-15(18)10-13(2)7-8-16/h6-7,9,11,15-16,18H,4-5,8,10H2,1-3H3
• InChI Key: CBWQPNCUTFARPC-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₄O₃
• Molecular Weight: 252.35 g/mol
• Exact Mass: 252.17254462 g/mol
• Topological Polar Surface Area (TPSA): 57.50 Ų
• XlogP: 2.30
• Atomic LogP (AlogP): 2.55
• H-Bond Acceptor: 3
• H-Bond Donor: 2
• Rotatable Bonds: 8

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9822	98.22%
Caco-2	+	0.8220	82.20%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	-	0.6143	61.43%
Subcellular localzation	Mitochondria	0.6863	68.63%
OATP2B1 inhibitior	-	0.8528	85.28%
OATP1B1 inhibitior	+	0.9083	90.83%
OATP1B3 inhibitior	+	0.9539	95.39%
MATE1 inhibitior	-	0.7800	78.00%
OCT2 inhibitior	-	0.7000	70.00%
BSEP inhibitior	-	0.5173	51.73%
P-glycoprotein inhibitior	-	0.9136	91.36%
P-glycoprotein substrate	-	0.8438	84.38%
CYP3A4 substrate	-	0.5192	51.92%
CYP2C9 substrate	-	0.8123	81.23%
CYP2D6 substrate	-	0.8338	83.38%
CYP3A4 inhibition	-	0.6641	66.41%
CYP2C9 inhibition	-	0.8650	86.50%
CYP2C19 inhibition	-	0.8835	88.35%
CYP2D6 inhibition	-	0.8569	85.69%
CYP1A2 inhibition	-	0.6929	69.29%
CYP2C8 inhibition	-	0.9388	93.88%
CYP inhibitory promiscuity	-	0.8303	83.03%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.7100	71.00%
Carcinogenicity (trinary)	Non-required	0.7382	73.82%
Eye corrosion	-	0.8643	86.43%
Eye irritation	-	0.5672	56.72%
Skin irritation	-	0.6269	62.69%
Skin corrosion	-	0.9776	97.76%
Ames mutagenesis	-	0.6600	66.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5523	55.23%
Micronuclear	-	0.9900	99.00%
Hepatotoxicity	-	0.6375	63.75%
skin sensitisation	+	0.5107	51.07%
Respiratory toxicity	-	0.7000	70.00%
Reproductive toxicity	-	0.9222	92.22%
Mitochondrial toxicity	-	0.8125	81.25%
Nephrotoxicity	+	0.6521	65.21%
Acute Oral Toxicity (c)	III	0.7743	77.43%
Estrogen receptor binding	-	0.6818	68.18%
Androgen receptor binding	-	0.8125	81.25%
Thyroid receptor binding	-	0.5775	57.75%
Glucocorticoid receptor binding	-	0.5000	50.00%
Aromatase binding	-	0.5240	52.40%
PPAR gamma	+	0.5573	55.73%
Honey bee toxicity	-	0.8829	88.29%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.7800	78.00%
Fish aquatic toxicity	+	0.7889	78.89%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	92.57%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.87%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.55%	99.17%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	85.77%	93.10%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	85.48%	91.11%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	80.45%	97.29%
CHEMBL2664	P23526	Adenosylhomocysteinase	80.21%	86.67%

Plants that contains it

• Inula salsoloides

Cross-Links

• PubChem: 162883140
• LOTUS: LTS0085557
• wikiData: Q104952899