(3E,6E,8S,10R)-2,6,10-trimethyldodeca-3,6,11-triene-2,8,10-triol

Details

• Internal ID: 2f0db973-63d2-419e-a3a3-5edb07e7e80d
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: (3E,6E,8S,10R)-2,6,10-trimethyldodeca-3,6,11-triene-2,8,10-triol
• SMILES (Canonical): CC(=CC(CC(C)(C=C)O)O)CC=CC(C)(C)O
• SMILES (Isomeric): C/C(=C\[C@H](C[C@](C)(C=C)O)O)/C/C=C/C(C)(C)O
• InChI: InChI=1S/C15H26O3/c1-6-15(5,18)11-13(16)10-12(2)8-7-9-14(3,4)17/h6-7,9-10,13,16-18H,1,8,11H2,2-5H3/b9-7+,12-10+/t13-,15+/m1/s1
• InChI Key: ZXFZSYKYILJHBU-HYDLWCNDSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₆O₃
• Molecular Weight: 254.36 g/mol
• Exact Mass: 254.18819469 g/mol
• Topological Polar Surface Area (TPSA): 60.70 Ų
• XlogP: 1.90
• Atomic LogP (AlogP): 2.34
• H-Bond Acceptor: 3
• H-Bond Donor: 3
• Rotatable Bonds: 7

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9382	93.82%
Caco-2	+	0.6682	66.82%
Blood Brain Barrier	+	0.7500	75.00%
Human oral bioavailability	-	0.6571	65.71%
Subcellular localzation	Lysosomes	0.4485	44.85%
OATP2B1 inhibitior	-	0.8570	85.70%
OATP1B1 inhibitior	+	0.8735	87.35%
OATP1B3 inhibitior	+	0.9526	95.26%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.6429	64.29%
P-glycoprotein inhibitior	-	0.9479	94.79%
P-glycoprotein substrate	-	0.9215	92.15%
CYP3A4 substrate	-	0.5096	50.96%
CYP2C9 substrate	-	0.7980	79.80%
CYP2D6 substrate	-	0.7496	74.96%
CYP3A4 inhibition	-	0.7196	71.96%
CYP2C9 inhibition	-	0.7440	74.40%
CYP2C19 inhibition	-	0.5927	59.27%
CYP2D6 inhibition	-	0.9301	93.01%
CYP1A2 inhibition	-	0.8572	85.72%
CYP2C8 inhibition	-	0.8560	85.60%
CYP inhibitory promiscuity	-	0.6895	68.95%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.6000	60.00%
Carcinogenicity (trinary)	Non-required	0.6052	60.52%
Eye corrosion	-	0.8927	89.27%
Eye irritation	+	0.7892	78.92%
Skin irritation	+	0.5093	50.93%
Skin corrosion	-	0.9101	91.01%
Ames mutagenesis	-	0.5400	54.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6289	62.89%
Micronuclear	-	0.9400	94.00%
Hepatotoxicity	+	0.5963	59.63%
skin sensitisation	+	0.6466	64.66%
Respiratory toxicity	-	0.6444	64.44%
Reproductive toxicity	-	0.8556	85.56%
Mitochondrial toxicity	-	0.6875	68.75%
Nephrotoxicity	-	0.6943	69.43%
Acute Oral Toxicity (c)	III	0.6683	66.83%
Estrogen receptor binding	-	0.8065	80.65%
Androgen receptor binding	-	0.8504	85.04%
Thyroid receptor binding	-	0.5681	56.81%
Glucocorticoid receptor binding	-	0.5699	56.99%
Aromatase binding	-	0.7333	73.33%
PPAR gamma	-	0.6193	61.93%
Honey bee toxicity	-	0.7522	75.22%
Biodegradation	-	0.5750	57.50%
Crustacea aquatic toxicity	-	0.7100	71.00%
Fish aquatic toxicity	+	0.7960	79.60%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	93.21%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	90.52%	94.73%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.58%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.20%	96.09%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	87.77%	90.93%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	87.55%	85.14%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	83.08%	96.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	82.19%	97.25%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	80.92%	97.29%

Plants that contains it

• Santolina oblongifolia

Cross-Links

• PubChem: 162847766
• LOTUS: LTS0129658
• wikiData: Q105385510