[(1E,3E,6E,10E)-3-(acetyloxymethylidene)-15-formyl-7,11-dimethyl-13-oxohexadeca-1,6,10,15-tetraenyl] acetate

Details

• Internal ID: dc0ae2d2-9d31-4ad5-bd57-7a0254d23481
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Acyclic diterpenoids
• IUPAC Name: [(1E,3E,6E,10E)-3-(acetyloxymethylidene)-15-formyl-7,11-dimethyl-13-oxohexadeca-1,6,10,15-tetraenyl] acetate
• InChI: InChI=1S/C24H32O6/c1-18(8-6-10-19(2)14-24(28)15-20(3)16-25)9-7-11-23(17-30-22(5)27)12-13-29-21(4)26/h9-10,12-13,16-17H,3,6-8,11,14-15H2,1-2,4-5H3/b13-12+,18-9+,19-10+,23-17+
• InChI Key: YUQNPKXGOPEQOH-UBTYXZGTSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₄H₃₂O₆
• Molecular Weight: 416.50 g/mol
• Exact Mass: 416.21988874 g/mol
• Topological Polar Surface Area (TPSA): 86.70 Ų
• XlogP: 4.20
• Atomic LogP (AlogP): 5.07
• 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	+	0.9749	97.49%
Caco-2	-	0.5602	56.02%
Blood Brain Barrier	+	0.7250	72.50%
Human oral bioavailability	-	0.6429	64.29%
Subcellular localzation	Mitochondria	0.7378	73.78%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9079	90.79%
OATP1B3 inhibitior	+	0.9212	92.12%
MATE1 inhibitior	-	0.7600	76.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	+	0.9494	94.94%
P-glycoprotein inhibitior	+	0.8939	89.39%
P-glycoprotein substrate	-	0.6897	68.97%
CYP3A4 substrate	+	0.5864	58.64%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8751	87.51%
CYP3A4 inhibition	-	0.7092	70.92%
CYP2C9 inhibition	-	0.8639	86.39%
CYP2C19 inhibition	-	0.8424	84.24%
CYP2D6 inhibition	-	0.9379	93.79%
CYP1A2 inhibition	-	0.7788	77.88%
CYP2C8 inhibition	-	0.6607	66.07%
CYP inhibitory promiscuity	-	0.8312	83.12%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6023	60.23%
Carcinogenicity (trinary)	Non-required	0.6844	68.44%
Eye corrosion	-	0.6769	67.69%
Eye irritation	-	0.8981	89.81%
Skin irritation	+	0.5380	53.80%
Skin corrosion	-	0.9952	99.52%
Ames mutagenesis	-	0.5600	56.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8566	85.66%
Micronuclear	-	0.9400	94.00%
Hepatotoxicity	-	0.5250	52.50%
skin sensitisation	-	0.6252	62.52%
Respiratory toxicity	-	0.6889	68.89%
Reproductive toxicity	-	0.9778	97.78%
Mitochondrial toxicity	-	0.8875	88.75%
Nephrotoxicity	+	0.5509	55.09%
Acute Oral Toxicity (c)	III	0.7653	76.53%
Estrogen receptor binding	+	0.5610	56.10%
Androgen receptor binding	-	0.6476	64.76%
Thyroid receptor binding	+	0.5881	58.81%
Glucocorticoid receptor binding	+	0.6823	68.23%
Aromatase binding	-	0.5452	54.52%
PPAR gamma	+	0.6170	61.70%
Honey bee toxicity	-	0.7355	73.55%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.6300	63.00%
Fish aquatic toxicity	+	0.9938	99.38%

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	94.48%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.49%	91.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.66%	99.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.30%	94.45%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	85.27%	94.33%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	85.09%	89.34%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	84.80%	91.24%
CHEMBL3401	O75469	Pregnane X receptor	82.30%	94.73%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 23426648
• LOTUS: LTS0103608
• wikiData: Q105364382