3,7,11-Trimethyldodeca-1,6,11-triene-3,5,10-triol

Details

• Internal ID: 961d3e1b-acb5-451a-b859-79f445a1bc08
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: 3,7,11-trimethyldodeca-1,6,11-triene-3,5,10-triol
• SMILES (Canonical): CC(=C)C(CCC(=CC(CC(C)(C=C)O)O)C)O
• SMILES (Isomeric): CC(=C)C(CCC(=CC(CC(C)(C=C)O)O)C)O
• InChI: InChI=1S/C15H26O3/c1-6-15(5,18)10-13(16)9-12(4)7-8-14(17)11(2)3/h6,9,13-14,16-18H,1-2,7-8,10H2,3-5H3
• InChI Key: UUUBEBQXNXKPPJ-UHFFFAOYSA-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: 2.50
• Atomic LogP (AlogP): 2.34
• H-Bond Acceptor: 3
• H-Bond Donor: 3
• Rotatable Bonds: 8

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9536	95.36%
Caco-2	+	0.6055	60.55%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	-	0.7286	72.86%
Subcellular localzation	Lysosomes	0.4604	46.04%
OATP2B1 inhibitior	-	0.8538	85.38%
OATP1B1 inhibitior	+	0.9217	92.17%
OATP1B3 inhibitior	+	0.9479	94.79%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	-	0.6912	69.12%
P-glycoprotein inhibitior	-	0.9390	93.90%
P-glycoprotein substrate	-	0.8550	85.50%
CYP3A4 substrate	+	0.5213	52.13%
CYP2C9 substrate	-	0.7977	79.77%
CYP2D6 substrate	-	0.7336	73.36%
CYP3A4 inhibition	-	0.8042	80.42%
CYP2C9 inhibition	-	0.7332	73.32%
CYP2C19 inhibition	-	0.7294	72.94%
CYP2D6 inhibition	-	0.9183	91.83%
CYP1A2 inhibition	-	0.7320	73.20%
CYP2C8 inhibition	-	0.8958	89.58%
CYP inhibitory promiscuity	-	0.7579	75.79%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.6900	69.00%
Carcinogenicity (trinary)	Non-required	0.6383	63.83%
Eye corrosion	-	0.9197	91.97%
Eye irritation	-	0.5613	56.13%
Skin irritation	+	0.5082	50.82%
Skin corrosion	-	0.9266	92.66%
Ames mutagenesis	-	0.6554	65.54%
Human Ether-a-go-go-Related Gene inhibition	-	0.4109	41.09%
Micronuclear	-	0.9400	94.00%
Hepatotoxicity	+	0.6088	60.88%
skin sensitisation	+	0.5445	54.45%
Respiratory toxicity	-	0.7222	72.22%
Reproductive toxicity	-	0.8111	81.11%
Mitochondrial toxicity	-	0.6196	61.96%
Nephrotoxicity	+	0.4748	47.48%
Acute Oral Toxicity (c)	III	0.6799	67.99%
Estrogen receptor binding	-	0.6377	63.77%
Androgen receptor binding	-	0.7447	74.47%
Thyroid receptor binding	+	0.5202	52.02%
Glucocorticoid receptor binding	+	0.6225	62.25%
Aromatase binding	-	0.6062	60.62%
PPAR gamma	+	0.6443	64.43%
Honey bee toxicity	-	0.7361	73.61%
Biodegradation	-	0.5250	52.50%
Crustacea aquatic toxicity	-	0.6900	69.00%
Fish aquatic toxicity	+	0.8266	82.66%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	93.47%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.54%	96.09%
CHEMBL3401	O75469	Pregnane X receptor	90.31%	94.73%
CHEMBL253	P34972	Cannabinoid CB2 receptor	89.90%	97.25%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.22%	99.17%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	88.14%	90.93%
CHEMBL215	P09917	Arachidonate 5-lipoxygenase	85.96%	92.68%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	83.85%	85.14%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	83.65%	97.29%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	83.21%	97.21%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	82.89%	96.47%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	82.29%	95.89%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	81.21%	96.95%
CHEMBL3976	Q9UHL4	Dipeptidyl peptidase II	80.29%	92.29%
CHEMBL233	P35372	Mu opioid receptor	80.09%	97.93%

Plants that contains it

• Artemisia alba
• Geigeria ornativa

Cross-Links

• PubChem: 73020813
• LOTUS: LTS0134824
• wikiData: Q105279589