3-[(3E,7E)-4,8,12-trimethyl-10-oxotrideca-3,7,11-trienyl]-2H-furan-5-one

Details

• Internal ID: 3651a097-ec37-4c54-8039-67b19a970363
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones
• IUPAC Name: 3-[(3E,7E)-4,8,12-trimethyl-10-oxotrideca-3,7,11-trienyl]-2H-furan-5-one
• InChI: InChI=1S/C20H28O3/c1-15(2)11-19(21)12-17(4)9-5-7-16(3)8-6-10-18-13-20(22)23-14-18/h8-9,11,13H,5-7,10,12,14H2,1-4H3/b16-8+,17-9+
• InChI Key: FBMJKNILYWOPNL-GONBZBRSSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₈O₃
• Molecular Weight: 316.40 g/mol
• Exact Mass: 316.20384475 g/mol
• Topological Polar Surface Area (TPSA): 43.40 Ų
• XlogP: 4.60
• Atomic LogP (AlogP): 4.85
• H-Bond Acceptor: 3
• 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	+	0.9927	99.27%
Caco-2	+	0.7318	73.18%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	-	0.5286	52.86%
Subcellular localzation	Mitochondria	0.7918	79.18%
OATP2B1 inhibitior	-	0.8560	85.60%
OATP1B1 inhibitior	+	0.9140	91.40%
OATP1B3 inhibitior	+	0.9418	94.18%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	+	0.6000	60.00%
BSEP inhibitior	+	0.7818	78.18%
P-glycoprotein inhibitior	-	0.4713	47.13%
P-glycoprotein substrate	-	0.6620	66.20%
CYP3A4 substrate	+	0.5389	53.89%
CYP2C9 substrate	-	0.8108	81.08%
CYP2D6 substrate	-	0.9004	90.04%
CYP3A4 inhibition	-	0.8307	83.07%
CYP2C9 inhibition	-	0.7811	78.11%
CYP2C19 inhibition	-	0.7530	75.30%
CYP2D6 inhibition	-	0.8799	87.99%
CYP1A2 inhibition	-	0.6047	60.47%
CYP2C8 inhibition	-	0.8631	86.31%
CYP inhibitory promiscuity	-	0.8649	86.49%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9328	93.28%
Carcinogenicity (trinary)	Non-required	0.6501	65.01%
Eye corrosion	-	0.9106	91.06%
Eye irritation	-	0.6568	65.68%
Skin irritation	-	0.5723	57.23%
Skin corrosion	-	0.9516	95.16%
Ames mutagenesis	+	0.5300	53.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7654	76.54%
Micronuclear	-	0.9100	91.00%
Hepatotoxicity	+	0.5875	58.75%
skin sensitisation	-	0.6804	68.04%
Respiratory toxicity	+	0.7000	70.00%
Reproductive toxicity	-	0.6778	67.78%
Mitochondrial toxicity	-	0.7750	77.50%
Nephrotoxicity	+	0.5000	50.00%
Acute Oral Toxicity (c)	III	0.7114	71.14%
Estrogen receptor binding	-	0.6949	69.49%
Androgen receptor binding	-	0.6327	63.27%
Thyroid receptor binding	-	0.5883	58.83%
Glucocorticoid receptor binding	-	0.5582	55.82%
Aromatase binding	-	0.5725	57.25%
PPAR gamma	+	0.7103	71.03%
Honey bee toxicity	-	0.8704	87.04%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.5500	55.00%
Fish aquatic toxicity	+	0.9760	97.60%

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	98.35%	91.11%
CHEMBL2581	P07339	Cathepsin D	93.29%	98.95%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	92.78%	85.14%
CHEMBL3401	O75469	Pregnane X receptor	90.13%	94.73%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.86%	96.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.27%	89.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.67%	95.56%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	85.63%	90.71%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.51%	99.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.89%	94.45%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.86%	86.33%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	81.19%	89.34%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 57407877
• LOTUS: LTS0172128
• wikiData: Q104992729