(1E,4S,7E,11E)-7,11-dimethyl-4-[(2E)-6-methylhepta-2,5-dien-2-yl]cyclotetradeca-1,7,11-triene-1-carboxylic acid

Details

• Internal ID: af5d12fa-3f43-4ccd-8db8-ae065f867ed0
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesterterpenoids
• IUPAC Name: (1E,4S,7E,11E)-7,11-dimethyl-4-[(2E)-6-methylhepta-2,5-dien-2-yl]cyclotetradeca-1,7,11-triene-1-carboxylic acid
• InChI: InChI=1S/C25H38O2/c1-19(2)9-6-13-22(5)23-16-15-21(4)11-7-10-20(3)12-8-14-24(18-17-23)25(26)27/h9,11-13,18,23H,6-8,10,14-17H2,1-5H3,(H,26,27)/b20-12+,21-11+,22-13+,24-18+/t23-/m0/s1
• InChI Key: MQBDHUKRLXQNQC-CDOLUWMCSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₅H₃₈O₂
• Molecular Weight: 370.60 g/mol
• Exact Mass: 370.287180451 g/mol
• Topological Polar Surface Area (TPSA): 37.30 Ų
• XlogP: 7.10
• Atomic LogP (AlogP): 7.55
• H-Bond Acceptor: 1
• H-Bond Donor: 1
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9955	99.55%
Caco-2	+	0.7069	70.69%
Blood Brain Barrier	+	0.8750	87.50%
Human oral bioavailability	+	0.5286	52.86%
Subcellular localzation	Mitochondria	0.4899	48.99%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9352	93.52%
OATP1B3 inhibitior	-	0.2134	21.34%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.6500	65.00%
BSEP inhibitior	+	0.8969	89.69%
P-glycoprotein inhibitior	-	0.4320	43.20%
P-glycoprotein substrate	-	0.8920	89.20%
CYP3A4 substrate	-	0.5286	52.86%
CYP2C9 substrate	+	0.8284	82.84%
CYP2D6 substrate	-	0.9201	92.01%
CYP3A4 inhibition	-	0.9029	90.29%
CYP2C9 inhibition	-	0.6665	66.65%
CYP2C19 inhibition	-	0.8171	81.71%
CYP2D6 inhibition	-	0.9453	94.53%
CYP1A2 inhibition	-	0.7042	70.42%
CYP2C8 inhibition	-	0.7817	78.17%
CYP inhibitory promiscuity	-	0.8301	83.01%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7728	77.28%
Carcinogenicity (trinary)	Non-required	0.6433	64.33%
Eye corrosion	-	0.7428	74.28%
Eye irritation	-	0.8118	81.18%
Skin irritation	-	0.5366	53.66%
Skin corrosion	-	0.9821	98.21%
Ames mutagenesis	-	0.7800	78.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6460	64.60%
Micronuclear	-	0.9800	98.00%
Hepatotoxicity	-	0.5518	55.18%
skin sensitisation	+	0.8375	83.75%
Respiratory toxicity	-	0.5556	55.56%
Reproductive toxicity	-	0.5802	58.02%
Mitochondrial toxicity	+	0.5875	58.75%
Nephrotoxicity	-	0.6048	60.48%
Acute Oral Toxicity (c)	IV	0.4823	48.23%
Estrogen receptor binding	-	0.5251	52.51%
Androgen receptor binding	-	0.6580	65.80%
Thyroid receptor binding	+	0.6327	63.27%
Glucocorticoid receptor binding	-	0.5199	51.99%
Aromatase binding	-	0.5405	54.05%
PPAR gamma	+	0.8063	80.63%
Honey bee toxicity	-	0.9371	93.71%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.6800	68.00%
Fish aquatic toxicity	+	0.9944	99.44%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.43%	91.11%
CHEMBL2581	P07339	Cathepsin D	90.52%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.90%	96.09%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	89.09%	93.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.21%	95.56%
CHEMBL4040	P28482	MAP kinase ERK2	87.49%	83.82%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	83.49%	95.50%
CHEMBL3359	P21462	Formyl peptide receptor 1	82.63%	93.56%
CHEMBL221	P23219	Cyclooxygenase-1	81.93%	90.17%
CHEMBL253	P34972	Cannabinoid CB2 receptor	81.84%	97.25%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.04%	100.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163190292
• LOTUS: LTS0256606
• wikiData: Q105169860