(3-Hydroxy-3,7,11-trimethyldodeca-1,6,10-trien-6-yl) acetate

Details

• Internal ID: 585c40db-4b67-424e-9744-693176ec6646
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: (3-hydroxy-3,7,11-trimethyldodeca-1,6,10-trien-6-yl) acetate
• InChI: InChI=1S/C17H28O3/c1-7-17(6,19)12-11-16(20-15(5)18)14(4)10-8-9-13(2)3/h7,9,19H,1,8,10-12H2,2-6H3
• InChI Key: XFUBFXIMBPQKAE-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₈O₃
• Molecular Weight: 280.40 g/mol
• Exact Mass: 280.20384475 g/mol
• Topological Polar Surface Area (TPSA): 46.50 Ų
• XlogP: 4.10
• Atomic LogP (AlogP): 4.29
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 8

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9903	99.03%
Caco-2	+	0.7705	77.05%
Blood Brain Barrier	+	0.7750	77.50%
Human oral bioavailability	-	0.6857	68.57%
Subcellular localzation	Mitochondria	0.7542	75.42%
OATP2B1 inhibitior	-	0.8550	85.50%
OATP1B1 inhibitior	+	0.9131	91.31%
OATP1B3 inhibitior	+	0.9405	94.05%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.7250	72.50%
BSEP inhibitior	+	0.8157	81.57%
P-glycoprotein inhibitior	-	0.8511	85.11%
P-glycoprotein substrate	-	0.9135	91.35%
CYP3A4 substrate	+	0.5456	54.56%
CYP2C9 substrate	-	0.8027	80.27%
CYP2D6 substrate	-	0.8725	87.25%
CYP3A4 inhibition	-	0.7701	77.01%
CYP2C9 inhibition	-	0.7292	72.92%
CYP2C19 inhibition	-	0.8253	82.53%
CYP2D6 inhibition	-	0.9471	94.71%
CYP1A2 inhibition	-	0.7448	74.48%
CYP2C8 inhibition	-	0.7344	73.44%
CYP inhibitory promiscuity	-	0.9106	91.06%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.6415	64.15%
Carcinogenicity (trinary)	Non-required	0.6312	63.12%
Eye corrosion	-	0.8142	81.42%
Eye irritation	+	0.6658	66.58%
Skin irritation	+	0.6849	68.49%
Skin corrosion	-	0.9802	98.02%
Ames mutagenesis	-	0.7100	71.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6953	69.53%
Micronuclear	-	0.9500	95.00%
Hepatotoxicity	-	0.6142	61.42%
skin sensitisation	+	0.7553	75.53%
Respiratory toxicity	-	0.8333	83.33%
Reproductive toxicity	-	0.7806	78.06%
Mitochondrial toxicity	-	0.7875	78.75%
Nephrotoxicity	-	0.6005	60.05%
Acute Oral Toxicity (c)	III	0.7335	73.35%
Estrogen receptor binding	-	0.5248	52.48%
Androgen receptor binding	-	0.6415	64.15%
Thyroid receptor binding	-	0.6116	61.16%
Glucocorticoid receptor binding	-	0.5225	52.25%
Aromatase binding	-	0.7068	70.68%
PPAR gamma	+	0.7437	74.37%
Honey bee toxicity	-	0.7394	73.94%
Biodegradation	-	0.5000	50.00%
Crustacea aquatic toxicity	-	0.6300	63.00%
Fish aquatic toxicity	+	0.9823	98.23%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	90.41%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	88.86%	94.73%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	88.08%	97.21%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.93%	99.17%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	87.68%	96.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.27%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	84.27%	91.11%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	83.70%	90.93%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	80.75%	94.33%

Plants that contains it

• Ursinia dentata

Cross-Links

• PubChem: 163192470
• LOTUS: LTS0126601
• wikiData: Q105327304