(9-Hydroxy-3,7,11-trimethyldodeca-2,6,10-trienyl) acetate

Details

• Internal ID: 9fd97558-253c-440e-92d8-5d5bc720a008
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: (9-hydroxy-3,7,11-trimethyldodeca-2,6,10-trienyl) acetate
• SMILES (Canonical): CC(=CC(CC(=CCCC(=CCOC(=O)C)C)C)O)C
• SMILES (Isomeric): CC(=CC(CC(=CCCC(=CCOC(=O)C)C)C)O)C
• InChI: InChI=1S/C17H28O3/c1-13(2)11-17(19)12-15(4)8-6-7-14(3)9-10-20-16(5)18/h8-9,11,17,19H,6-7,10,12H2,1-5H3
• InChI Key: GWFWNHDMDFLFMB-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: 4.20
• Atomic LogP (AlogP): 3.94
• 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	+	0.9909	99.09%
Caco-2	+	0.8412	84.12%
Blood Brain Barrier	+	0.8250	82.50%
Human oral bioavailability	-	0.6857	68.57%
Subcellular localzation	Mitochondria	0.8160	81.60%
OATP2B1 inhibitior	-	0.8532	85.32%
OATP1B1 inhibitior	+	0.9327	93.27%
OATP1B3 inhibitior	+	0.9409	94.09%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.7500	75.00%
BSEP inhibitior	+	0.7354	73.54%
P-glycoprotein inhibitior	-	0.8094	80.94%
P-glycoprotein substrate	-	0.9227	92.27%
CYP3A4 substrate	+	0.5089	50.89%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8520	85.20%
CYP3A4 inhibition	-	0.8729	87.29%
CYP2C9 inhibition	-	0.8918	89.18%
CYP2C19 inhibition	-	0.9119	91.19%
CYP2D6 inhibition	-	0.9254	92.54%
CYP1A2 inhibition	-	0.7989	79.89%
CYP2C8 inhibition	-	0.9035	90.35%
CYP inhibitory promiscuity	-	0.8851	88.51%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.6800	68.00%
Carcinogenicity (trinary)	Non-required	0.6775	67.75%
Eye corrosion	-	0.7147	71.47%
Eye irritation	-	0.5374	53.74%
Skin irritation	+	0.5164	51.64%
Skin corrosion	-	0.9824	98.24%
Ames mutagenesis	-	0.5000	50.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4901	49.01%
Micronuclear	-	0.9800	98.00%
Hepatotoxicity	-	0.6125	61.25%
skin sensitisation	+	0.5813	58.13%
Respiratory toxicity	-	0.8444	84.44%
Reproductive toxicity	-	0.9338	93.38%
Mitochondrial toxicity	-	0.9625	96.25%
Nephrotoxicity	+	0.7163	71.63%
Acute Oral Toxicity (c)	IV	0.4900	49.00%
Estrogen receptor binding	-	0.6935	69.35%
Androgen receptor binding	-	0.6986	69.86%
Thyroid receptor binding	-	0.5819	58.19%
Glucocorticoid receptor binding	-	0.6353	63.53%
Aromatase binding	-	0.5000	50.00%
PPAR gamma	+	0.5850	58.50%
Honey bee toxicity	-	0.8130	81.30%
Biodegradation	-	0.5250	52.50%
Crustacea aquatic toxicity	-	0.7400	74.00%
Fish aquatic toxicity	+	0.9416	94.16%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.30%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.31%	99.17%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	90.46%	85.14%
CHEMBL2581	P07339	Cathepsin D	90.35%	98.95%
CHEMBL340	P08684	Cytochrome P450 3A4	89.06%	91.19%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	86.99%	97.21%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	86.25%	96.95%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	85.91%	92.08%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	82.68%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	81.93%	94.73%

Plants that contains it

• Achillea pseudoaleppica

Cross-Links

• PubChem: 163018981
• LOTUS: LTS0037287
• wikiData: Q105022304