(10-Hydroxy-2,6,10-trimethyl-8-oxododeca-2,6,11-trien-4-yl) acetate

Details

• Internal ID: 702c80d8-16de-42ea-b3b4-7352cf4c449a
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: (10-hydroxy-2,6,10-trimethyl-8-oxododeca-2,6,11-trien-4-yl) acetate
• SMILES (Canonical): CC(=CC(CC(=CC(=O)CC(C)(C=C)O)C)OC(=O)C)C
• SMILES (Isomeric): CC(=CC(CC(=CC(=O)CC(C)(C=C)O)C)OC(=O)C)C
• InChI: InChI=1S/C17H26O4/c1-7-17(6,20)11-15(19)9-13(4)10-16(8-12(2)3)21-14(5)18/h7-9,16,20H,1,10-11H2,2-6H3
• InChI Key: IPTYHUPNHDORPF-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₆O₄
• Molecular Weight: 294.40 g/mol
• Exact Mass: 294.18310931 g/mol
• Topological Polar Surface Area (TPSA): 63.60 Ų
• XlogP: 2.80
• Atomic LogP (AlogP): 3.12
• H-Bond Acceptor: 4
• 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	+	0.9605	96.05%
Caco-2	+	0.5649	56.49%
Blood Brain Barrier	+	0.8250	82.50%
Human oral bioavailability	-	0.6714	67.14%
Subcellular localzation	Mitochondria	0.7323	73.23%
OATP2B1 inhibitior	-	0.8584	85.84%
OATP1B1 inhibitior	+	0.9213	92.13%
OATP1B3 inhibitior	+	0.9264	92.64%
MATE1 inhibitior	-	0.7800	78.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.7245	72.45%
P-glycoprotein inhibitior	-	0.8728	87.28%
P-glycoprotein substrate	-	0.8797	87.97%
CYP3A4 substrate	+	0.5991	59.91%
CYP2C9 substrate	-	0.8129	81.29%
CYP2D6 substrate	-	0.9039	90.39%
CYP3A4 inhibition	-	0.6930	69.30%
CYP2C9 inhibition	-	0.8071	80.71%
CYP2C19 inhibition	-	0.7558	75.58%
CYP2D6 inhibition	-	0.9496	94.96%
CYP1A2 inhibition	-	0.9169	91.69%
CYP2C8 inhibition	-	0.6929	69.29%
CYP inhibitory promiscuity	-	0.9412	94.12%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	+	0.5285	52.85%
Carcinogenicity (trinary)	Non-required	0.6255	62.55%
Eye corrosion	-	0.7756	77.56%
Eye irritation	+	0.8382	83.82%
Skin irritation	+	0.5807	58.07%
Skin corrosion	-	0.9581	95.81%
Ames mutagenesis	-	0.5000	50.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6543	65.43%
Micronuclear	-	0.9200	92.00%
Hepatotoxicity	+	0.5211	52.11%
skin sensitisation	+	0.7162	71.62%
Respiratory toxicity	-	0.7556	75.56%
Reproductive toxicity	-	0.8309	83.09%
Mitochondrial toxicity	-	0.8125	81.25%
Nephrotoxicity	+	0.6816	68.16%
Acute Oral Toxicity (c)	III	0.6019	60.19%
Estrogen receptor binding	-	0.7440	74.40%
Androgen receptor binding	-	0.5523	55.23%
Thyroid receptor binding	-	0.6320	63.20%
Glucocorticoid receptor binding	-	0.6395	63.95%
Aromatase binding	-	0.6537	65.37%
PPAR gamma	-	0.5251	52.51%
Honey bee toxicity	-	0.6521	65.21%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.7700	77.00%
Fish aquatic toxicity	+	0.9596	95.96%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	94.50%	98.95%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	92.18%	90.93%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.53%	96.09%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	88.94%	97.21%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	88.89%	96.95%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	88.89%	85.14%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.75%	99.17%
CHEMBL3401	O75469	Pregnane X receptor	86.55%	94.73%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	84.84%	91.11%
CHEMBL340	P08684	Cytochrome P450 3A4	80.40%	91.19%

Plants that contains it

• Baccharoides anthelmintica
• Digitalis purpurea
• Santolina oblongifolia
• Zea mays

Cross-Links

• PubChem: 162896611
• LOTUS: LTS0211208
• wikiData: Q105165223