[(1E,3E,6E)-3-(acetyloxymethylidene)-9-[(1R,2R)-2-hydroxy-2,6,6-trimethylcyclohexyl]-7-methylnona-1,6-dienyl] acetate

Details

• Internal ID: 8d578566-26c6-4d46-94e1-71ff47b4ded7
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
• IUPAC Name: [(1E,3E,6E)-3-(acetyloxymethylidene)-9-[(1R,2R)-2-hydroxy-2,6,6-trimethylcyclohexyl]-7-methylnona-1,6-dienyl] acetate
• InChI: InChI=1S/C24H38O5/c1-18(11-12-22-23(4,5)14-8-15-24(22,6)27)9-7-10-21(17-29-20(3)26)13-16-28-19(2)25/h9,13,16-17,22,27H,7-8,10-12,14-15H2,1-6H3/b16-13+,18-9+,21-17+/t22-,24-/m1/s1
• InChI Key: YULSAIDMTJJFTN-OODGXHPCSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₄H₃₈O₅
• Molecular Weight: 406.60 g/mol
• Exact Mass: 406.27192431 g/mol
• Topological Polar Surface Area (TPSA): 72.80 Ų
• XlogP: 5.40
• Atomic LogP (AlogP): 5.59
• H-Bond Acceptor: 5
• H-Bond Donor: 1
• Rotatable Bonds: 9

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9859	98.59%
Caco-2	-	0.5741	57.41%
Blood Brain Barrier	-	0.5250	52.50%
Human oral bioavailability	-	0.5857	58.57%
Subcellular localzation	Mitochondria	0.9095	90.95%
OATP2B1 inhibitior	-	0.8588	85.88%
OATP1B1 inhibitior	+	0.8854	88.54%
OATP1B3 inhibitior	+	0.8532	85.32%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.6500	65.00%
BSEP inhibitior	+	0.9619	96.19%
P-glycoprotein inhibitior	+	0.6993	69.93%
P-glycoprotein substrate	-	0.7159	71.59%
CYP3A4 substrate	+	0.6491	64.91%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8950	89.50%
CYP3A4 inhibition	-	0.7911	79.11%
CYP2C9 inhibition	-	0.8190	81.90%
CYP2C19 inhibition	-	0.8597	85.97%
CYP2D6 inhibition	-	0.9312	93.12%
CYP1A2 inhibition	-	0.9248	92.48%
CYP2C8 inhibition	+	0.4540	45.40%
CYP inhibitory promiscuity	-	0.9319	93.19%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8786	87.86%
Carcinogenicity (trinary)	Non-required	0.6962	69.62%
Eye corrosion	-	0.9895	98.95%
Eye irritation	-	0.8741	87.41%
Skin irritation	+	0.5537	55.37%
Skin corrosion	-	0.9811	98.11%
Ames mutagenesis	-	0.6754	67.54%
Human Ether-a-go-go-Related Gene inhibition	+	0.7123	71.23%
Micronuclear	-	0.8700	87.00%
Hepatotoxicity	-	0.6494	64.94%
skin sensitisation	+	0.5271	52.71%
Respiratory toxicity	-	0.5000	50.00%
Reproductive toxicity	+	0.6333	63.33%
Mitochondrial toxicity	+	0.5750	57.50%
Nephrotoxicity	-	0.6866	68.66%
Acute Oral Toxicity (c)	III	0.6758	67.58%
Estrogen receptor binding	+	0.5954	59.54%
Androgen receptor binding	-	0.5756	57.56%
Thyroid receptor binding	+	0.6597	65.97%
Glucocorticoid receptor binding	+	0.6565	65.65%
Aromatase binding	+	0.5646	56.46%
PPAR gamma	-	0.5337	53.37%
Honey bee toxicity	-	0.8224	82.24%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.5655	56.55%
Fish aquatic toxicity	+	0.9949	99.49%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL253	P34972	Cannabinoid CB2 receptor	96.94%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.73%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.38%	91.11%
CHEMBL218	P21554	Cannabinoid CB1 receptor	89.37%	96.61%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	88.94%	91.24%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.58%	94.45%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	85.13%	96.95%
CHEMBL1937	Q92769	Histone deacetylase 2	84.02%	94.75%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	83.69%	95.50%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	83.59%	97.50%
CHEMBL4227	P25090	Lipoxin A4 receptor	82.29%	100.00%
CHEMBL2581	P07339	Cathepsin D	82.23%	98.95%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.46%	100.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 162925052
• LOTUS: LTS0038806
• wikiData: Q105363484