[(2Z,5E)-2-[(E,4E)-6-acetyloxy-4-(acetyloxymethylidene)hex-5-enylidene]-6,10-dimethylundeca-5,9-dienyl] acetate

Details

• Internal ID: 9d048739-a607-41b3-9347-3014b68702c8
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Acyclic diterpenoids
• IUPAC Name: [(2Z,5E)-2-[(E,4E)-6-acetyloxy-4-(acetyloxymethylidene)hex-5-enylidene]-6,10-dimethylundeca-5,9-dienyl] acetate
• InChI: InChI=1S/C26H38O6/c1-20(2)10-7-11-21(3)12-8-13-25(18-31-23(5)28)14-9-15-26(19-32-24(6)29)16-17-30-22(4)27/h10,12,14,16-17,19H,7-9,11,13,15,18H2,1-6H3/b17-16+,21-12+,25-14-,26-19+
• InChI Key: QMKWOTADSPBNHH-SGASZBLASA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₆H₃₈O₆
• Molecular Weight: 446.60 g/mol
• Exact Mass: 446.26683893 g/mol
• Topological Polar Surface Area (TPSA): 78.90 Ų
• XlogP: 6.20
• Atomic LogP (AlogP): 6.25
• H-Bond Acceptor: 6
• H-Bond Donor: 0
• Rotatable Bonds: 14

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9839	98.39%
Caco-2	+	0.5230	52.30%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	-	0.6286	62.86%
Subcellular localzation	Mitochondria	0.7612	76.12%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9136	91.36%
OATP1B3 inhibitior	+	0.9140	91.40%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	+	0.9879	98.79%
P-glycoprotein inhibitior	+	0.9527	95.27%
P-glycoprotein substrate	-	0.7652	76.52%
CYP3A4 substrate	+	0.5713	57.13%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8742	87.42%
CYP3A4 inhibition	-	0.8823	88.23%
CYP2C9 inhibition	-	0.7712	77.12%
CYP2C19 inhibition	-	0.8598	85.98%
CYP2D6 inhibition	-	0.9173	91.73%
CYP1A2 inhibition	-	0.8063	80.63%
CYP2C8 inhibition	-	0.6979	69.79%
CYP inhibitory promiscuity	-	0.7836	78.36%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6323	63.23%
Carcinogenicity (trinary)	Non-required	0.6138	61.38%
Eye corrosion	-	0.7032	70.32%
Eye irritation	-	0.8896	88.96%
Skin irritation	+	0.6946	69.46%
Skin corrosion	-	0.9896	98.96%
Ames mutagenesis	-	0.6400	64.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8417	84.17%
Micronuclear	-	0.9600	96.00%
Hepatotoxicity	-	0.5974	59.74%
skin sensitisation	-	0.6489	64.89%
Respiratory toxicity	-	0.7667	76.67%
Reproductive toxicity	-	0.9778	97.78%
Mitochondrial toxicity	-	0.9500	95.00%
Nephrotoxicity	+	0.5795	57.95%
Acute Oral Toxicity (c)	IV	0.6136	61.36%
Estrogen receptor binding	+	0.6848	68.48%
Androgen receptor binding	-	0.6852	68.52%
Thyroid receptor binding	+	0.5560	55.60%
Glucocorticoid receptor binding	+	0.6797	67.97%
Aromatase binding	+	0.5191	51.91%
PPAR gamma	+	0.5196	51.96%
Honey bee toxicity	-	0.7904	79.04%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.5755	57.55%
Fish aquatic toxicity	+	0.9972	99.72%

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	94.80%	96.09%
CHEMBL2581	P07339	Cathepsin D	87.35%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.16%	94.45%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	85.74%	91.24%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	85.46%	93.10%
CHEMBL3401	O75469	Pregnane X receptor	85.24%	94.73%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.60%	99.17%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	84.54%	92.08%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	83.13%	91.11%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	82.55%	96.95%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	81.87%	89.34%
CHEMBL255	P29275	Adenosine A2b receptor	80.34%	98.59%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 21724734
• LOTUS: LTS0224389
• wikiData: Q105224037