[(2E,5R)-5-hydroxy-3,6-dimethylhepta-2,6-dienyl] acetate

Details

• Internal ID: 106128db-8af7-4e18-97bc-1372d4151dca
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Carboxylic acid derivatives > Carboxylic acid esters
• IUPAC Name: [(2E,5R)-5-hydroxy-3,6-dimethylhepta-2,6-dienyl] acetate
• SMILES (Canonical): CC(=C)C(CC(=CCOC(=O)C)C)O
• SMILES (Isomeric): CC(=C)[C@@H](C/C(=C/COC(=O)C)/C)O
• InChI: InChI=1S/C11H18O3/c1-8(2)11(13)7-9(3)5-6-14-10(4)12/h5,11,13H,1,6-7H2,2-4H3/b9-5+/t11-/m1/s1
• InChI Key: OGANNGKBVXSWII-FZPLPXEFSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₁₈O₃
• Molecular Weight: 198.26 g/mol
• Exact Mass: 198.125594432 g/mol
• Topological Polar Surface Area (TPSA): 46.50 Ų
• XlogP: 2.10
• Atomic LogP (AlogP): 1.82
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9901	99.01%
Caco-2	+	0.7704	77.04%
Blood Brain Barrier	+	0.8750	87.50%
Human oral bioavailability	-	0.6857	68.57%
Subcellular localzation	Mitochondria	0.7890	78.90%
OATP2B1 inhibitior	-	0.8535	85.35%
OATP1B1 inhibitior	+	0.9346	93.46%
OATP1B3 inhibitior	+	0.9535	95.35%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.8397	83.97%
P-glycoprotein inhibitior	-	0.9606	96.06%
P-glycoprotein substrate	-	0.9459	94.59%
CYP3A4 substrate	-	0.5515	55.15%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8520	85.20%
CYP3A4 inhibition	-	0.7414	74.14%
CYP2C9 inhibition	-	0.9244	92.44%
CYP2C19 inhibition	-	0.8683	86.83%
CYP2D6 inhibition	-	0.9233	92.33%
CYP1A2 inhibition	-	0.8508	85.08%
CYP2C8 inhibition	-	0.9536	95.36%
CYP inhibitory promiscuity	-	0.8931	89.31%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.5817	58.17%
Carcinogenicity (trinary)	Non-required	0.6851	68.51%
Eye corrosion	+	0.4885	48.85%
Eye irritation	+	0.9088	90.88%
Skin irritation	+	0.5611	56.11%
Skin corrosion	-	0.8871	88.71%
Ames mutagenesis	-	0.5500	55.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6300	63.00%
Micronuclear	-	0.9200	92.00%
Hepatotoxicity	+	0.6125	61.25%
skin sensitisation	+	0.6752	67.52%
Respiratory toxicity	-	0.9000	90.00%
Reproductive toxicity	-	0.9222	92.22%
Mitochondrial toxicity	-	0.9375	93.75%
Nephrotoxicity	+	0.7401	74.01%
Acute Oral Toxicity (c)	III	0.6578	65.78%
Estrogen receptor binding	-	0.9192	91.92%
Androgen receptor binding	-	0.8694	86.94%
Thyroid receptor binding	-	0.8610	86.10%
Glucocorticoid receptor binding	-	0.9134	91.34%
Aromatase binding	-	0.8484	84.84%
PPAR gamma	-	0.8433	84.33%
Honey bee toxicity	-	0.8418	84.18%
Biodegradation	+	0.5750	57.50%
Crustacea aquatic toxicity	-	0.9300	93.00%
Fish aquatic toxicity	+	0.9495	94.95%

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	94.84%	96.09%
CHEMBL4040	P28482	MAP kinase ERK2	91.28%	83.82%
CHEMBL2581	P07339	Cathepsin D	85.66%	98.95%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	85.28%	96.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	84.40%	91.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.29%	99.17%
CHEMBL3401	O75469	Pregnane X receptor	83.15%	94.73%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	81.22%	85.14%
CHEMBL340	P08684	Cytochrome P450 3A4	80.44%	91.19%

Plants that contains it

• Chiliadenus montanus

Cross-Links

• PubChem: 163087204
• LOTUS: LTS0019766
• wikiData: Q105191497