Oplopandiol Acetate

Details

• Internal ID: d2d535d8-7692-4ef7-a125-cee9f9052aea
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols > Long-chain fatty alcohols
• IUPAC Name: [(Z,11S,16S)-11,16-dihydroxyoctadec-9-en-12,14-diynyl] acetate
• InChI: InChI=1S/C20H30O4/c1-3-19(22)14-11-12-16-20(23)15-10-8-6-4-5-7-9-13-17-24-18(2)21/h10,15,19-20,22-23H,3-9,13,17H2,1-2H3/b15-10-/t19-,20-/m0/s1
• InChI Key: SBFJUILRJBSVAL-HAGSVXFXSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₃₀O₄
• Molecular Weight: 334.40 g/mol
• Exact Mass: 334.21440943 g/mol
• Topological Polar Surface Area (TPSA): 66.80 Ų
• XlogP: 4.00
• Atomic LogP (AlogP): 2.98
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 11

Synonyms

• CHEMBL463808
• [(Z,11S,16S)-11,16-dihydroxyoctadec-9-en-12,14-diynyl] acetate
• (11S,16S)-11,16-dihydroxyoctadec-9-ena-12,14-diynyl acetate

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9582	95.82%
Caco-2	-	0.5651	56.51%
Blood Brain Barrier	-	0.5250	52.50%
Human oral bioavailability	-	0.6714	67.14%
Subcellular localzation	Mitochondria	0.8530	85.30%
OATP2B1 inhibitior	-	0.8547	85.47%
OATP1B1 inhibitior	+	0.8656	86.56%
OATP1B3 inhibitior	+	0.9367	93.67%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.6632	66.32%
P-glycoprotein inhibitior	-	0.7907	79.07%
P-glycoprotein substrate	-	0.8434	84.34%
CYP3A4 substrate	+	0.5239	52.39%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8563	85.63%
CYP3A4 inhibition	-	0.6310	63.10%
CYP2C9 inhibition	-	0.8770	87.70%
CYP2C19 inhibition	-	0.9082	90.82%
CYP2D6 inhibition	-	0.8870	88.70%
CYP1A2 inhibition	-	0.7024	70.24%
CYP2C8 inhibition	-	0.7935	79.35%
CYP inhibitory promiscuity	-	0.7113	71.13%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.7400	74.00%
Carcinogenicity (trinary)	Non-required	0.8034	80.34%
Eye corrosion	-	0.8817	88.17%
Eye irritation	-	0.7811	78.11%
Skin irritation	-	0.7962	79.62%
Skin corrosion	-	0.9746	97.46%
Ames mutagenesis	-	0.8700	87.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6778	67.78%
Micronuclear	-	0.9700	97.00%
Hepatotoxicity	-	0.5750	57.50%
skin sensitisation	-	0.5901	59.01%
Respiratory toxicity	-	0.8000	80.00%
Reproductive toxicity	-	0.9026	90.26%
Mitochondrial toxicity	-	0.6875	68.75%
Nephrotoxicity	+	0.5307	53.07%
Acute Oral Toxicity (c)	III	0.5597	55.97%
Estrogen receptor binding	+	0.5801	58.01%
Androgen receptor binding	+	0.5604	56.04%
Thyroid receptor binding	+	0.5407	54.07%
Glucocorticoid receptor binding	+	0.6669	66.69%
Aromatase binding	-	0.5849	58.49%
PPAR gamma	-	0.5533	55.33%
Honey bee toxicity	-	0.8597	85.97%
Biodegradation	-	0.5000	50.00%
Crustacea aquatic toxicity	+	0.5200	52.00%
Fish aquatic toxicity	+	0.9356	93.56%

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	96.80%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	96.20%	99.17%
CHEMBL2581	P07339	Cathepsin D	92.71%	98.95%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	90.57%	97.29%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	90.49%	96.95%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	90.09%	97.21%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.05%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	85.67%	91.11%
CHEMBL1937	Q92769	Histone deacetylase 2	84.43%	94.75%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	83.87%	96.00%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	82.54%	89.34%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	82.54%	94.33%
CHEMBL3401	O75469	Pregnane X receptor	80.39%	94.73%

Plants that contains it

• Oplopanax horridus

Cross-Links

• PubChem: 6474835
• LOTUS: LTS0227882
• wikiData: Q105249383