[(1E,3E,6E)-3-(acetyloxymethylidene)-7-methyl-9-[(1S)-2,6,6-trimethylcyclohex-2-en-1-yl]nona-1,6-dienyl] acetate

Details

• Internal ID: 968184e2-2d62-44f1-985f-dec3500d004e
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
• IUPAC Name: [(1E,3E,6E)-3-(acetyloxymethylidene)-7-methyl-9-[(1S)-2,6,6-trimethylcyclohex-2-en-1-yl]nona-1,6-dienyl] acetate
• InChI: InChI=1S/C24H36O4/c1-18(12-13-23-19(2)10-8-15-24(23,5)6)9-7-11-22(17-28-21(4)26)14-16-27-20(3)25/h9-10,14,16-17,23H,7-8,11-13,15H2,1-6H3/b16-14+,18-9+,22-17+/t23-/m1/s1
• InChI Key: VKMAFEOAGIZJDG-NKBHFVPJSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₄H₃₆O₄
• Molecular Weight: 388.50 g/mol
• Exact Mass: 388.26135963 g/mol
• Topological Polar Surface Area (TPSA): 52.60 Ų
• XlogP: 6.20
• Atomic LogP (AlogP): 6.40
• H-Bond Acceptor: 4
• H-Bond Donor: 0
• Rotatable Bonds: 9

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9881	98.81%
Caco-2	+	0.5535	55.35%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Mitochondria	0.7953	79.53%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8907	89.07%
OATP1B3 inhibitior	-	0.2725	27.25%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.7250	72.50%
BSEP inhibitior	+	0.9774	97.74%
P-glycoprotein inhibitior	+	0.8385	83.85%
P-glycoprotein substrate	-	0.5775	57.75%
CYP3A4 substrate	+	0.6425	64.25%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8889	88.89%
CYP3A4 inhibition	-	0.8332	83.32%
CYP2C9 inhibition	-	0.8189	81.89%
CYP2C19 inhibition	-	0.8393	83.93%
CYP2D6 inhibition	-	0.9393	93.93%
CYP1A2 inhibition	-	0.8992	89.92%
CYP2C8 inhibition	+	0.6415	64.15%
CYP inhibitory promiscuity	-	0.7464	74.64%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6950	69.50%
Carcinogenicity (trinary)	Non-required	0.5840	58.40%
Eye corrosion	-	0.9651	96.51%
Eye irritation	-	0.9175	91.75%
Skin irritation	-	0.5203	52.03%
Skin corrosion	-	0.9937	99.37%
Ames mutagenesis	-	0.7000	70.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8448	84.48%
Micronuclear	-	0.9100	91.00%
Hepatotoxicity	-	0.5697	56.97%
skin sensitisation	+	0.6983	69.83%
Respiratory toxicity	-	0.5667	56.67%
Reproductive toxicity	+	0.6358	63.58%
Mitochondrial toxicity	-	0.8125	81.25%
Nephrotoxicity	-	0.5722	57.22%
Acute Oral Toxicity (c)	III	0.5992	59.92%
Estrogen receptor binding	-	0.5470	54.70%
Androgen receptor binding	-	0.6593	65.93%
Thyroid receptor binding	+	0.6843	68.43%
Glucocorticoid receptor binding	+	0.7097	70.97%
Aromatase binding	+	0.5376	53.76%
PPAR gamma	-	0.5521	55.21%
Honey bee toxicity	-	0.7998	79.98%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.6155	61.55%
Fish aquatic toxicity	+	1.0000	100.00%

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	97.67%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.25%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	92.75%	97.25%
CHEMBL218	P21554	Cannabinoid CB1 receptor	90.45%	96.61%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.43%	94.45%
CHEMBL2581	P07339	Cathepsin D	83.65%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.17%	89.00%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	82.56%	91.07%
CHEMBL3401	O75469	Pregnane X receptor	82.34%	94.73%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 10668026
• LOTUS: LTS0135413
• wikiData: Q105287859