5-methylidene-3-[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenyl]furan-2-one

Details

• Internal ID: b8e10848-31f2-41ce-86cd-f1849b847126
• Taxonomy: Organoheterocyclic compounds > Dihydrofurans > Furanones > Butenolides
• IUPAC Name: 5-methylidene-3-[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenyl]furan-2-one
• InChI: InChI=1S/C29H40O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-28-26-27(2)31-29(28)30/h4-5,7-8,10-11,13-14,16-17,19-20,26H,2-3,6,9,12,15,18,21-25H2,1H3/b5-4-,8-7-,11-10-,14-13-,17-16-,20-19-
• InChI Key: PMKFHUDSBGNHST-JDPCYWKWSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₉H₄₀O₂
• Molecular Weight: 420.60 g/mol
• Exact Mass: 420.302830514 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 9.20
• Atomic LogP (AlogP): 8.63
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 17

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9960	99.60%
Caco-2	-	0.7134	71.34%
Blood Brain Barrier	+	0.7500	75.00%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Mitochondria	0.5213	52.13%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.7317	73.17%
OATP1B3 inhibitior	+	0.9381	93.81%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.6250	62.50%
BSEP inhibitior	+	0.8526	85.26%
P-glycoprotein inhibitior	+	0.7883	78.83%
P-glycoprotein substrate	-	0.8526	85.26%
CYP3A4 substrate	+	0.5159	51.59%
CYP2C9 substrate	-	0.6126	61.26%
CYP2D6 substrate	-	0.8552	85.52%
CYP3A4 inhibition	-	0.8267	82.67%
CYP2C9 inhibition	-	0.8477	84.77%
CYP2C19 inhibition	-	0.5323	53.23%
CYP2D6 inhibition	-	0.9202	92.02%
CYP1A2 inhibition	-	0.5103	51.03%
CYP2C8 inhibition	-	0.7618	76.18%
CYP inhibitory promiscuity	+	0.5192	51.92%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8500	85.00%
Carcinogenicity (trinary)	Non-required	0.5342	53.42%
Eye corrosion	-	0.6768	67.68%
Eye irritation	-	0.8670	86.70%
Skin irritation	-	0.5651	56.51%
Skin corrosion	-	0.9619	96.19%
Ames mutagenesis	-	0.6600	66.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7936	79.36%
Micronuclear	-	0.8800	88.00%
Hepatotoxicity	-	0.5250	52.50%
skin sensitisation	+	0.6070	60.70%
Respiratory toxicity	+	0.5889	58.89%
Reproductive toxicity	-	0.7444	74.44%
Mitochondrial toxicity	-	0.7000	70.00%
Nephrotoxicity	-	0.6386	63.86%
Acute Oral Toxicity (c)	III	0.8449	84.49%
Estrogen receptor binding	+	0.8208	82.08%
Androgen receptor binding	-	0.6549	65.49%
Thyroid receptor binding	-	0.5118	51.18%
Glucocorticoid receptor binding	+	0.6351	63.51%
Aromatase binding	-	0.5080	50.80%
PPAR gamma	+	0.6937	69.37%
Honey bee toxicity	-	0.9372	93.72%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	+	0.5500	55.00%
Fish aquatic toxicity	+	0.9743	97.43%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	96.87%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.74%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.12%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.68%	95.56%
CHEMBL230	P35354	Cyclooxygenase-2	88.02%	89.63%
CHEMBL3401	O75469	Pregnane X receptor	86.98%	94.73%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.76%	99.17%
CHEMBL239	Q07869	Peroxisome proliferator-activated receptor alpha	85.27%	90.75%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	84.00%	94.80%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	83.93%	89.34%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.51%	99.23%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 21773792
• LOTUS: LTS0270168
• wikiData: Q105211532