3,7,11-Trimethyldodeca-1,6,10-triene-3,9-diol

Details

• Internal ID: f8102222-b4e2-4a3f-a66a-e17983881bfa
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: 3,7,11-trimethyldodeca-1,6,10-triene-3,9-diol
• SMILES (Canonical): CC(=CC(CC(=CCCC(C)(C=C)O)C)O)C
• SMILES (Isomeric): CC(=CC(CC(=CCCC(C)(C=C)O)C)O)C
• InChI: InChI=1S/C15H26O2/c1-6-15(5,17)9-7-8-13(4)11-14(16)10-12(2)3/h6,8,10,14,16-17H,1,7,9,11H2,2-5H3
• InChI Key: TZCKNDPYYKEPHO-UHFFFAOYSA-N
• Popularity: 1 reference 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: 3.50
• Atomic LogP (AlogP): 3.37
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 7

Synonyms

• 39703-18-9
• DTXSID10784167

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9907	99.07%
Caco-2	+	0.7715	77.15%
Blood Brain Barrier	+	0.8000	80.00%
Human oral bioavailability	-	0.6857	68.57%
Subcellular localzation	Mitochondria	0.4207	42.07%
OATP2B1 inhibitior	-	0.8520	85.20%
OATP1B1 inhibitior	+	0.9209	92.09%
OATP1B3 inhibitior	+	0.9555	95.55%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	-	0.7326	73.26%
P-glycoprotein inhibitior	-	0.9482	94.82%
P-glycoprotein substrate	-	0.8795	87.95%
CYP3A4 substrate	-	0.5000	50.00%
CYP2C9 substrate	-	0.7977	79.77%
CYP2D6 substrate	-	0.7336	73.36%
CYP3A4 inhibition	-	0.7904	79.04%
CYP2C9 inhibition	-	0.8288	82.88%
CYP2C19 inhibition	-	0.8049	80.49%
CYP2D6 inhibition	-	0.9372	93.72%
CYP1A2 inhibition	-	0.6865	68.65%
CYP2C8 inhibition	-	0.8432	84.32%
CYP inhibitory promiscuity	-	0.8149	81.49%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.6100	61.00%
Carcinogenicity (trinary)	Non-required	0.6837	68.37%
Eye corrosion	-	0.8281	82.81%
Eye irritation	+	0.9197	91.97%
Skin irritation	+	0.5810	58.10%
Skin corrosion	-	0.9764	97.64%
Ames mutagenesis	-	0.8200	82.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5746	57.46%
Micronuclear	-	0.9900	99.00%
Hepatotoxicity	-	0.5924	59.24%
skin sensitisation	+	0.8351	83.51%
Respiratory toxicity	-	0.7111	71.11%
Reproductive toxicity	-	0.8719	87.19%
Mitochondrial toxicity	-	0.7250	72.50%
Nephrotoxicity	+	0.5301	53.01%
Acute Oral Toxicity (c)	III	0.8834	88.34%
Estrogen receptor binding	-	0.8512	85.12%
Androgen receptor binding	-	0.7511	75.11%
Thyroid receptor binding	-	0.6556	65.56%
Glucocorticoid receptor binding	-	0.5302	53.02%
Aromatase binding	-	0.7102	71.02%
PPAR gamma	+	0.5845	58.45%
Honey bee toxicity	-	0.7250	72.50%
Biodegradation	-	0.5750	57.50%
Crustacea aquatic toxicity	-	0.6600	66.00%
Fish aquatic toxicity	+	0.9286	92.86%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	93.41%	98.95%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	90.34%	97.21%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	90.03%	85.14%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	88.84%	90.93%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.65%	99.17%
CHEMBL3401	O75469	Pregnane X receptor	87.62%	94.73%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.13%	96.09%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	83.85%	96.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	81.11%	91.11%

Plants that contains it

• Artemisia koidzumii
• Artemisia rutifolia
• Calea pilosa
• Gaillardia aestivalis
• Geigeria aspera
• Geigeria ornativa
• Solanum melongena

Cross-Links

• PubChem: 71360372
• LOTUS: LTS0008633
• wikiData: Q82749166