3,7,11-Trimethyldodeca-1,5,10-triene-3,7-diol

Details

• Internal ID: edb3327b-d05d-470a-83f3-86febda7d0fb
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: 3,7,11-trimethyldodeca-1,5,10-triene-3,7-diol
• SMILES (Canonical): CC(=CCCC(C)(C=CCC(C)(C=C)O)O)C
• SMILES (Isomeric): CC(=CCCC(C)(C=CCC(C)(C=C)O)O)C
• InChI: InChI=1S/C15H26O2/c1-6-14(4,16)11-8-12-15(5,17)10-7-9-13(2)3/h6,8-9,12,16-17H,1,7,10-11H2,2-5H3
• InChI Key: TZTZMOXGXUZNPW-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₆O₂
• Molecular Weight: 238.37 g/mol
• Exact Mass: 238.193280068 g/mol
• Topological Polar Surface Area (TPSA): 40.50 Ų
• XlogP: 3.00
• Atomic LogP (AlogP): 3.37
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 7

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9866	98.66%
Caco-2	+	0.8531	85.31%
Blood Brain Barrier	+	0.8250	82.50%
Human oral bioavailability	-	0.6286	62.86%
Subcellular localzation	Mitochondria	0.3683	36.83%
OATP2B1 inhibitior	-	0.8552	85.52%
OATP1B1 inhibitior	+	0.8949	89.49%
OATP1B3 inhibitior	+	0.9501	95.01%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	+	0.6184	61.84%
P-glycoprotein inhibitior	-	0.9534	95.34%
P-glycoprotein substrate	-	0.9461	94.61%
CYP3A4 substrate	-	0.5462	54.62%
CYP2C9 substrate	-	0.7948	79.48%
CYP2D6 substrate	-	0.7612	76.12%
CYP3A4 inhibition	-	0.8488	84.88%
CYP2C9 inhibition	-	0.8163	81.63%
CYP2C19 inhibition	-	0.7545	75.45%
CYP2D6 inhibition	-	0.9329	93.29%
CYP1A2 inhibition	-	0.7261	72.61%
CYP2C8 inhibition	-	0.9158	91.58%
CYP inhibitory promiscuity	-	0.7412	74.12%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.6200	62.00%
Carcinogenicity (trinary)	Non-required	0.6865	68.65%
Eye corrosion	-	0.8346	83.46%
Eye irritation	+	0.7317	73.17%
Skin irritation	+	0.6265	62.65%
Skin corrosion	-	0.9358	93.58%
Ames mutagenesis	-	0.8800	88.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6323	63.23%
Micronuclear	-	0.9600	96.00%
Hepatotoxicity	-	0.6218	62.18%
skin sensitisation	+	0.8310	83.10%
Respiratory toxicity	-	0.7444	74.44%
Reproductive toxicity	-	0.8000	80.00%
Mitochondrial toxicity	-	0.7125	71.25%
Nephrotoxicity	+	0.6429	64.29%
Acute Oral Toxicity (c)	III	0.7997	79.97%
Estrogen receptor binding	-	0.8007	80.07%
Androgen receptor binding	-	0.8880	88.80%
Thyroid receptor binding	-	0.6343	63.43%
Glucocorticoid receptor binding	-	0.5323	53.23%
Aromatase binding	-	0.7397	73.97%
PPAR gamma	-	0.5502	55.02%
Honey bee toxicity	-	0.8317	83.17%
Biodegradation	+	0.5250	52.50%
Crustacea aquatic toxicity	-	0.7900	79.00%
Fish aquatic toxicity	+	0.8560	85.60%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3401	O75469	Pregnane X receptor	88.93%	94.73%
CHEMBL1977	P11473	Vitamin D receptor	88.16%	99.43%
CHEMBL2581	P07339	Cathepsin D	84.52%	98.95%
CHEMBL1951	P21397	Monoamine oxidase A	84.00%	91.49%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	82.95%	96.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.75%	99.17%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	80.74%	90.93%

Plants that contains it

• Geigeria ornativa

Cross-Links

• PubChem: 162963430
• LOTUS: LTS0013685
• wikiData: Q105268400