[2-[(5,6-Dimethylcyclohexa-1,5-dien-1-yl)methyl]-4-methylfuran-3-yl]methyl 4-hydroxypent-3-enoate

Details

• Internal ID: 1ba38a66-8256-4ccb-bda7-8b42087cb071
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acid esters
• IUPAC Name: [2-[(5,6-dimethylcyclohexa-1,5-dien-1-yl)methyl]-4-methylfuran-3-yl]methyl 4-hydroxypent-3-enoate
• InChI: InChI=1S/C20H26O4/c1-13-6-5-7-17(16(13)4)10-19-18(14(2)11-23-19)12-24-20(22)9-8-15(3)21/h7-8,11,21H,5-6,9-10,12H2,1-4H3
• InChI Key: FVWXABANHCYFTJ-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₆O₄
• Molecular Weight: 330.40 g/mol
• Exact Mass: 330.18310931 g/mol
• Topological Polar Surface Area (TPSA): 59.70 Ų
• XlogP: 3.00
• Atomic LogP (AlogP): 5.08
• H-Bond Acceptor: 4
• H-Bond Donor: 1
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9916	99.16%
Caco-2	+	0.8416	84.16%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	-	0.6429	64.29%
Subcellular localzation	Mitochondria	0.8135	81.35%
OATP2B1 inhibitior	-	0.8602	86.02%
OATP1B1 inhibitior	+	0.8455	84.55%
OATP1B3 inhibitior	+	0.9205	92.05%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.6500	65.00%
BSEP inhibitior	+	0.8835	88.35%
P-glycoprotein inhibitior	-	0.4827	48.27%
P-glycoprotein substrate	-	0.8835	88.35%
CYP3A4 substrate	+	0.5717	57.17%
CYP2C9 substrate	-	0.6108	61.08%
CYP2D6 substrate	-	0.8610	86.10%
CYP3A4 inhibition	+	0.5391	53.91%
CYP2C9 inhibition	-	0.6631	66.31%
CYP2C19 inhibition	-	0.6082	60.82%
CYP2D6 inhibition	-	0.9026	90.26%
CYP1A2 inhibition	+	0.6718	67.18%
CYP2C8 inhibition	+	0.6310	63.10%
CYP inhibitory promiscuity	+	0.5651	56.51%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.7928	79.28%
Carcinogenicity (trinary)	Non-required	0.6359	63.59%
Eye corrosion	-	0.9862	98.62%
Eye irritation	-	0.9226	92.26%
Skin irritation	-	0.7786	77.86%
Skin corrosion	-	0.9785	97.85%
Ames mutagenesis	+	0.5600	56.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8216	82.16%
Micronuclear	-	0.8700	87.00%
Hepatotoxicity	-	0.5465	54.65%
skin sensitisation	-	0.7511	75.11%
Respiratory toxicity	-	0.5000	50.00%
Reproductive toxicity	-	0.5128	51.28%
Mitochondrial toxicity	-	0.7000	70.00%
Nephrotoxicity	-	0.8000	80.00%
Acute Oral Toxicity (c)	III	0.5059	50.59%
Estrogen receptor binding	+	0.7112	71.12%
Androgen receptor binding	+	0.5379	53.79%
Thyroid receptor binding	+	0.5273	52.73%
Glucocorticoid receptor binding	+	0.7381	73.81%
Aromatase binding	-	0.5478	54.78%
PPAR gamma	+	0.8218	82.18%
Honey bee toxicity	-	0.8156	81.56%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.5900	59.00%
Fish aquatic toxicity	+	0.9960	99.60%

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	96.34%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.12%	86.33%
CHEMBL3401	O75469	Pregnane X receptor	92.82%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.85%	95.56%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.62%	99.17%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.56%	89.00%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	86.29%	95.50%
CHEMBL2581	P07339	Cathepsin D	85.78%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	80.81%	96.09%

Plants that contains it

• Senecio glutinosus

Cross-Links

• PubChem: 163040265
• LOTUS: LTS0005410
• wikiData: Q105002924