2-[(2E,6E,9S,10E)-9-methoxy-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]-6-methylcyclohexa-2,5-diene-1,4-dione

Details

• Internal ID: ce8dd60b-7f5d-4e48-aae6-fc6aa37d68d3
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
• IUPAC Name: 2-[(2E,6E,9S,10E)-9-methoxy-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]-6-methylcyclohexa-2,5-diene-1,4-dione
• InChI: InChI=1S/C28H40O3/c1-20(2)10-8-12-22(4)16-27(31-7)17-23(5)13-9-11-21(3)14-15-25-19-26(29)18-24(6)28(25)30/h10,13-14,16,18-19,27H,8-9,11-12,15,17H2,1-7H3/b21-14+,22-16+,23-13+/t27-/m1/s1
• InChI Key: KCDGWQPAHUYVSS-UOBSSTBTSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₈H₄₀O₃
• Molecular Weight: 424.60 g/mol
• Exact Mass: 424.29774513 g/mol
• Topological Polar Surface Area (TPSA): 43.40 Ų
• XlogP: 7.30
• Atomic LogP (AlogP): 7.17
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Rotatable Bonds: 12

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9962	99.62%
Caco-2	+	0.6618	66.18%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	-	0.7286	72.86%
Subcellular localzation	Mitochondria	0.8919	89.19%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8844	88.44%
OATP1B3 inhibitior	+	0.9388	93.88%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	0.6250	62.50%
BSEP inhibitior	+	0.9767	97.67%
P-glycoprotein inhibitior	+	0.8915	89.15%
P-glycoprotein substrate	-	0.7662	76.62%
CYP3A4 substrate	+	0.5795	57.95%
CYP2C9 substrate	-	0.7759	77.59%
CYP2D6 substrate	-	0.8609	86.09%
CYP3A4 inhibition	-	0.7712	77.12%
CYP2C9 inhibition	-	0.8489	84.89%
CYP2C19 inhibition	-	0.7094	70.94%
CYP2D6 inhibition	-	0.9072	90.72%
CYP1A2 inhibition	-	0.8272	82.72%
CYP2C8 inhibition	-	0.7711	77.11%
CYP inhibitory promiscuity	-	0.8197	81.97%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7914	79.14%
Carcinogenicity (trinary)	Non-required	0.6251	62.51%
Eye corrosion	-	0.9603	96.03%
Eye irritation	-	0.9221	92.21%
Skin irritation	-	0.6890	68.90%
Skin corrosion	-	0.9910	99.10%
Ames mutagenesis	-	0.6100	61.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.9185	91.85%
Micronuclear	-	0.9100	91.00%
Hepatotoxicity	+	0.5750	57.50%
skin sensitisation	-	0.5298	52.98%
Respiratory toxicity	+	0.5778	57.78%
Reproductive toxicity	-	0.5941	59.41%
Mitochondrial toxicity	-	0.8875	88.75%
Nephrotoxicity	+	0.6293	62.93%
Acute Oral Toxicity (c)	III	0.6553	65.53%
Estrogen receptor binding	+	0.6375	63.75%
Androgen receptor binding	+	0.5571	55.71%
Thyroid receptor binding	+	0.5374	53.74%
Glucocorticoid receptor binding	+	0.7677	76.77%
Aromatase binding	+	0.6034	60.34%
PPAR gamma	+	0.6894	68.94%
Honey bee toxicity	-	0.6897	68.97%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.5300	53.00%
Fish aquatic toxicity	+	0.9866	98.66%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	94.52%	98.95%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	94.33%	92.08%
CHEMBL3401	O75469	Pregnane X receptor	91.85%	94.73%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.60%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.49%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.19%	95.56%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	87.91%	85.14%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	84.74%	91.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.62%	99.17%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	83.96%	97.21%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	82.53%	96.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 162900794
• LOTUS: LTS0161860
• wikiData: Q105138678